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 1pd6_1_A DATA FIRST_RESID 208 DATA SEQUENCE DEKKSTAFQK KLEPAYQVSK GHKIRLTVEL ADHDAEVKWL KNGQEIQMSG DATA SEQUENCE SKYIFESIGA KRTLTISQCS LADDAAYQCV VGGEKCSTEL FVKE 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 208 D HA 0.000 4.627 4.640 -0.022 0.000 0.175 208 D C 0.000 176.283 176.300 -0.029 0.000 2.045 208 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 208 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 209 E N 2.481 122.660 120.200 -0.034 0.000 2.257 209 E HA 0.287 4.840 4.350 -0.054 -0.234 0.278 209 E C -0.501 176.078 176.600 -0.035 0.000 1.049 209 E CA -0.169 56.204 56.400 -0.045 0.000 0.876 209 E CB 0.766 30.435 29.700 -0.051 0.000 1.035 209 E HN 0.224 8.567 8.360 -0.030 0.000 0.419 210 K N 3.639 124.017 120.400 -0.038 0.000 2.660 210 K HA 0.123 4.433 4.320 -0.018 0.000 0.285 210 K C -2.202 174.387 176.600 -0.019 0.000 0.997 210 K CA -0.505 55.769 56.287 -0.022 0.000 0.861 210 K CB 2.674 35.167 32.500 -0.012 0.000 1.469 210 K HN -0.119 8.103 8.250 -0.048 0.000 0.395 211 K N 2.523 122.921 120.400 -0.003 0.000 2.472 211 K HA -0.102 4.224 4.320 0.011 0.000 0.280 211 K C -0.406 176.204 176.600 0.017 0.000 1.028 211 K CA 1.536 57.831 56.287 0.013 0.000 1.045 211 K CB -0.641 31.875 32.500 0.027 0.000 0.902 211 K HN 0.326 8.577 8.250 0.001 0.000 0.478 212 S N 1.901 117.618 115.700 0.029 0.000 2.338 212 S HA -0.005 4.478 4.470 0.022 0.000 0.144 212 S C -0.172 174.456 174.600 0.047 0.000 0.669 212 S CA 0.520 58.735 58.200 0.025 0.000 1.465 212 S CB 0.842 64.047 63.200 0.008 0.000 0.950 212 S HN 0.415 8.751 8.310 0.044 0.000 0.294 213 T N 2.431 117.032 114.554 0.078 0.000 2.854 213 T HA -0.167 4.444 4.350 0.122 -0.187 0.336 213 T C 1.760 176.577 174.700 0.194 0.000 1.095 213 T CA 0.533 62.742 62.100 0.182 0.000 1.118 213 T CB 0.212 69.250 68.868 0.284 0.000 1.025 213 T HN -0.627 7.641 8.240 0.047 0.000 0.549 214 A N 3.179 126.048 122.820 0.082 0.000 2.223 214 A HA -0.031 4.258 4.320 -0.052 0.000 0.222 214 A C -1.954 175.483 177.584 -0.247 0.000 1.317 214 A CA -0.089 51.879 52.037 -0.114 0.000 0.985 214 A CB -1.222 17.641 19.000 -0.229 0.000 0.858 214 A HN 0.520 8.775 8.150 0.075 -0.060 0.496 215 F N -1.041 118.880 119.950 -0.049 0.000 2.313 215 F HA 0.169 4.705 4.527 0.016 0.000 0.369 215 F C 0.225 176.040 175.800 0.024 0.000 1.109 215 F CA -1.137 56.856 58.000 -0.012 0.000 1.132 215 F CB 0.399 39.371 39.000 -0.045 0.000 1.291 215 F HN -0.366 8.017 8.300 0.420 0.170 0.496 216 Q N 3.775 123.670 119.800 0.159 0.000 2.082 216 Q HA -0.436 3.967 4.340 0.104 0.000 0.211 216 Q C 0.022 176.104 176.000 0.137 0.000 1.002 216 Q CA 3.510 59.391 55.803 0.130 0.000 0.868 216 Q CB 0.539 29.355 28.738 0.129 0.000 0.931 216 Q HN -0.093 8.228 8.270 0.116 0.019 0.414 217 K N -4.211 116.289 120.400 0.167 0.000 2.541 217 K HA 0.263 4.663 4.320 0.134 0.000 0.250 217 K C -2.223 174.506 176.600 0.215 0.000 0.950 217 K CA -1.344 55.037 56.287 0.157 0.000 0.805 217 K CB 2.350 34.921 32.500 0.118 0.000 1.166 217 K HN 0.144 8.395 8.250 0.191 0.115 0.430 218 K N 6.347 126.859 120.400 0.186 0.000 2.205 218 K HA -0.093 4.400 4.320 0.288 0.000 0.279 218 K C -1.140 175.601 176.600 0.234 0.000 1.027 218 K CA -0.132 56.278 56.287 0.204 0.000 0.932 218 K CB 0.883 33.418 32.500 0.058 0.000 1.032 218 K HN 0.348 8.683 8.250 0.141 0.000 0.466 219 L N 3.751 125.175 121.223 0.335 0.000 2.473 219 L HA -0.118 4.312 4.340 0.151 0.000 0.265 219 L C 0.216 177.291 176.870 0.340 0.000 1.243 219 L CA 0.453 55.443 54.840 0.251 0.000 0.822 219 L CB 0.476 42.542 42.059 0.012 0.000 1.101 219 L HN -0.038 8.457 8.230 0.443 0.000 0.507 220 E N -1.268 119.058 120.200 0.210 0.000 2.568 220 E HA -0.136 4.303 4.350 0.149 0.000 0.262 220 E C -0.688 176.100 176.600 0.314 0.000 0.961 220 E CA -0.474 56.043 56.400 0.196 0.000 0.945 220 E CB -0.676 29.090 29.700 0.111 0.000 0.924 220 E HN 0.080 8.505 8.360 0.108 0.000 0.467 221 P HA -0.004 4.487 4.420 0.119 0.000 0.286 221 P C -1.948 175.486 177.300 0.223 0.000 1.577 221 P CA -0.191 63.007 63.100 0.164 0.000 0.805 221 P CB -1.456 30.307 31.700 0.105 0.000 1.706 222 A N -1.384 121.629 122.820 0.322 0.000 2.969 222 A HA 0.174 4.907 4.320 0.504 -0.111 0.303 222 A C -1.839 176.010 177.584 0.442 0.000 1.198 222 A CA -0.115 52.156 52.037 0.391 0.000 0.819 222 A CB 1.315 20.418 19.000 0.172 0.000 1.385 222 A HN -0.173 8.072 8.150 0.398 0.143 0.479 223 Y N 1.224 121.617 120.300 0.156 0.000 2.402 223 Y HA -0.020 4.562 4.550 0.053 0.000 0.333 223 Y C -0.535 175.419 175.900 0.090 0.000 1.076 223 Y CA -1.806 56.340 58.100 0.075 0.000 1.299 223 Y CB 1.270 39.739 38.460 0.015 0.000 1.197 223 Y HN 0.822 9.287 8.280 0.462 0.092 0.517 224 Q N 3.536 123.431 119.800 0.159 0.000 2.466 224 Q HA 0.751 5.415 4.340 0.175 -0.220 0.242 224 Q C -0.781 175.242 176.000 0.037 0.000 1.046 224 Q CA -1.614 54.252 55.803 0.105 0.000 0.841 224 Q CB 0.765 29.526 28.738 0.038 0.000 1.193 224 Q HN 0.345 8.664 8.270 0.080 0.000 0.508 225 V N 4.607 124.539 119.914 0.030 0.000 2.521 225 V HA 0.012 4.122 4.120 -0.016 0.000 0.286 225 V C -1.115 174.960 176.094 -0.032 0.000 1.034 225 V CA -0.198 62.095 62.300 -0.012 0.000 1.045 225 V CB 1.302 33.103 31.823 -0.037 0.000 0.974 225 V HN 0.738 8.869 8.190 0.050 0.089 0.480 226 S N 10.333 125.996 115.700 -0.061 0.000 2.423 226 S HA 0.024 4.533 4.470 -0.169 -0.140 0.302 226 S C -0.129 174.435 174.600 -0.059 0.000 1.143 226 S CA -0.057 58.047 58.200 -0.160 0.000 1.080 226 S CB -0.751 62.260 63.200 -0.315 0.000 1.081 226 S HN 0.437 8.723 8.310 -0.040 0.000 0.522 227 K N 5.606 125.989 120.400 -0.029 0.000 2.473 227 K HA -0.405 3.935 4.320 0.032 0.000 0.277 227 K C 1.279 177.985 176.600 0.176 0.000 1.052 227 K CA 1.405 57.724 56.287 0.053 0.000 1.114 227 K CB -0.610 31.910 32.500 0.033 0.000 0.869 227 K HN 0.783 8.883 8.250 -0.063 0.112 0.481 228 G N 6.282 115.148 108.800 0.109 0.000 2.257 228 G HA2 -0.387 3.592 3.960 0.031 0.000 0.267 228 G HA3 -0.387 3.616 3.960 0.072 0.000 0.267 228 G C 0.335 175.283 174.900 0.079 0.000 0.984 228 G CA 1.455 46.603 45.100 0.081 0.000 0.626 228 G HN 0.491 8.816 8.290 0.060 0.000 0.540 229 H N 0.822 119.876 119.070 -0.026 0.000 2.556 229 H HA -0.001 4.538 4.556 -0.027 0.000 0.268 229 H C -0.144 175.164 175.328 -0.034 0.000 0.996 229 H CA 0.071 56.102 56.048 -0.028 0.000 1.157 229 H CB 0.127 29.874 29.762 -0.025 0.000 1.355 229 H HN 0.055 8.303 8.280 0.351 0.243 0.597 230 K N -4.015 116.426 120.400 0.068 0.000 6.490 230 K HA -0.390 4.096 4.320 -0.004 -0.168 0.811 230 K C -1.937 174.667 176.600 0.007 0.000 2.112 230 K CA 0.633 56.927 56.287 0.012 0.000 1.664 230 K CB -2.110 30.383 32.500 -0.013 0.000 2.161 230 K HN -0.302 7.899 8.250 0.075 0.094 0.289 231 I N 0.779 121.341 120.570 -0.014 0.000 2.428 231 I HA 0.132 4.291 4.170 -0.018 0.000 0.289 231 I C -1.343 174.753 176.117 -0.035 0.000 1.019 231 I CA -1.175 60.111 61.300 -0.024 0.000 1.351 231 I CB 2.592 40.574 38.000 -0.030 0.000 1.412 231 I HN -0.169 8.028 8.210 -0.022 0.000 0.513 232 R N 6.970 127.443 120.500 -0.044 0.000 2.407 232 R HA 0.273 4.672 4.340 -0.081 -0.107 0.303 232 R C -0.671 175.589 176.300 -0.067 0.000 0.981 232 R CA -1.690 54.369 56.100 -0.067 0.000 0.905 232 R CB 1.081 31.346 30.300 -0.059 0.000 1.099 232 R HN 0.424 8.666 8.270 -0.047 0.000 0.459 233 L N 5.272 126.425 121.223 -0.116 0.000 2.315 233 L HA 0.224 4.773 4.340 0.348 0.000 0.278 233 L C -0.527 176.377 176.870 0.058 0.000 1.088 233 L CA -0.896 53.969 54.840 0.041 0.000 0.899 233 L CB -0.548 41.248 42.059 -0.437 0.000 1.277 233 L HN 0.966 8.951 8.230 -0.235 0.104 0.431 234 T N 8.570 123.146 114.554 0.037 0.000 2.856 234 T HA 0.480 5.118 4.350 0.179 -0.181 0.292 234 T C -0.992 173.885 174.700 0.295 0.000 0.980 234 T CA 1.237 63.410 62.100 0.122 0.000 1.091 234 T CB 0.999 69.859 68.868 -0.014 0.000 0.936 234 T HN 0.042 8.159 8.240 -0.206 0.000 0.503 235 V N -0.005 120.140 119.914 0.385 0.000 3.087 235 V HA 0.677 5.075 4.120 0.342 -0.073 0.306 235 V C -2.910 173.358 176.094 0.290 0.000 1.187 235 V CA -3.003 59.550 62.300 0.421 0.000 0.999 235 V CB 3.488 35.739 31.823 0.712 0.000 1.049 235 V HN 1.094 9.402 8.190 0.354 0.095 0.431 236 E N 2.408 122.744 120.200 0.227 0.000 2.044 236 E HA 0.191 4.609 4.350 0.113 0.000 0.282 236 E C -1.337 175.357 176.600 0.158 0.000 1.031 236 E CA -2.005 54.482 56.400 0.146 0.000 0.824 236 E CB 1.169 30.929 29.700 0.100 0.000 1.076 236 E HN 0.686 9.075 8.360 0.243 0.117 0.395 237 L N 6.257 127.551 121.223 0.120 0.000 2.439 237 L HA -0.230 4.087 4.340 -0.038 0.000 0.269 237 L C -0.224 176.760 176.870 0.189 0.000 1.179 237 L CA 0.728 55.604 54.840 0.060 0.000 0.828 237 L CB 0.698 42.761 42.059 0.005 0.000 1.106 237 L HN -0.161 8.131 8.230 0.103 0.000 0.467 238 A N 3.672 126.525 122.820 0.054 0.000 1.943 238 A HA 0.010 4.419 4.320 0.149 0.000 0.213 238 A C 0.740 178.224 177.584 -0.167 0.000 1.181 238 A CA 1.384 53.440 52.037 0.031 0.000 0.653 238 A CB 0.930 19.915 19.000 -0.025 0.000 0.833 238 A HN 1.077 9.055 8.150 -0.095 0.114 0.451 239 D N -3.010 117.292 120.400 -0.164 0.000 2.149 239 D HA -0.159 4.318 4.640 -0.272 0.000 0.201 239 D C 1.349 177.560 176.300 -0.149 0.000 0.972 239 D CA 2.145 56.016 54.000 -0.216 0.000 0.835 239 D CB 0.630 41.318 40.800 -0.186 0.000 0.966 239 D HN -0.609 7.662 8.370 -0.166 0.000 0.476 240 H N -6.079 112.940 119.070 -0.085 0.000 4.836 240 H HA -0.389 4.300 4.556 -0.028 -0.150 0.067 240 H C -0.794 174.515 175.328 -0.032 0.000 0.594 240 H CA 1.707 57.731 56.048 -0.041 0.000 0.978 240 H CB -1.022 28.727 29.762 -0.022 0.000 0.436 240 H HN 0.290 8.639 8.280 0.116 0.000 0.790 241 D N 0.625 121.078 120.400 0.087 0.000 2.749 241 D HA 0.277 4.946 4.640 0.048 0.000 0.338 241 D C -2.022 174.264 176.300 -0.023 0.000 1.236 241 D CA -0.796 53.225 54.000 0.036 0.000 0.845 241 D CB 0.460 41.285 40.800 0.042 0.000 1.080 241 D HN -0.338 7.989 8.370 0.057 0.077 0.497 242 A N 0.350 123.136 122.820 -0.058 0.000 2.380 242 A HA 0.306 4.570 4.320 -0.094 0.000 0.315 242 A C -1.053 176.459 177.584 -0.119 0.000 1.101 242 A CA -1.431 50.543 52.037 -0.104 0.000 0.771 242 A CB 2.459 21.374 19.000 -0.142 0.000 1.287 242 A HN -0.385 7.737 8.150 -0.048 0.000 0.436 243 E N 1.451 121.559 120.200 -0.154 0.000 2.328 243 E HA -0.100 4.094 4.350 -0.258 0.000 0.265 243 E C -0.981 175.552 176.600 -0.112 0.000 1.057 243 E CA -0.107 56.170 56.400 -0.204 0.000 0.916 243 E CB -0.241 29.300 29.700 -0.265 0.000 0.993 243 E HN 0.116 8.390 8.360 -0.144 0.000 0.446 244 V N 0.647 120.566 119.914 0.007 0.000 2.407 244 V HA 0.123 4.176 4.120 -0.112 0.000 0.278 244 V C -0.721 175.485 176.094 0.188 0.000 1.037 244 V CA -1.800 60.532 62.300 0.052 0.000 0.900 244 V CB 0.525 32.467 31.823 0.199 0.000 0.983 244 V HN 0.135 8.364 8.190 0.066 0.000 0.459 245 K N 6.655 127.067 120.400 0.019 0.000 2.118 245 K HA 0.344 4.853 4.320 0.316 0.000 0.254 245 K C -1.121 175.440 176.600 -0.066 0.000 0.961 245 K CA -0.682 55.669 56.287 0.106 0.000 0.876 245 K CB 3.164 35.680 32.500 0.028 0.000 1.077 245 K HN 0.704 8.911 8.250 -0.071 0.000 0.440 246 W N -1.345 119.947 121.300 -0.013 0.000 2.929 246 W HA 0.176 4.886 4.660 -0.043 -0.076 0.345 246 W C -2.261 174.124 176.519 -0.223 0.000 1.151 246 W CA -0.624 56.676 57.345 -0.075 0.000 1.111 246 W CB 3.191 32.648 29.460 -0.004 0.000 1.449 246 W HN 0.727 9.083 8.180 0.293 0.000 0.572 247 L N -0.834 120.374 121.223 -0.026 0.000 2.385 247 L HA 0.509 4.873 4.340 -0.222 -0.157 0.273 247 L C -1.603 175.066 176.870 -0.335 0.000 0.990 247 L CA -1.209 53.520 54.840 -0.184 0.000 0.821 247 L CB 4.407 46.384 42.059 -0.136 0.000 1.279 247 L HN 1.121 9.273 8.230 0.082 0.127 0.412 248 K N 3.679 123.797 120.400 -0.470 0.000 2.118 248 K HA 0.184 4.176 4.320 -0.750 -0.121 0.267 248 K C -0.466 176.003 176.600 -0.218 0.000 0.991 248 K CA -1.390 54.570 56.287 -0.544 0.000 0.916 248 K CB 2.357 34.518 32.500 -0.565 0.000 1.041 248 K HN 0.895 8.806 8.250 -0.377 0.114 0.455 249 N N 3.791 122.431 118.700 -0.101 0.000 2.347 249 N HA -0.317 4.672 4.740 -0.062 -0.286 0.278 249 N C 1.218 176.689 175.510 -0.065 0.000 1.367 249 N CA 1.076 54.091 53.050 -0.059 0.000 0.898 249 N CB -0.166 38.306 38.487 -0.024 0.000 1.203 249 N HN 0.355 8.617 8.380 -0.040 0.094 0.491 250 G N 2.987 111.745 108.800 -0.070 0.000 2.640 250 G HA2 -0.460 3.467 3.960 -0.055 0.000 0.226 250 G HA3 -0.460 3.470 3.960 -0.050 0.000 0.226 250 G C -0.787 174.066 174.900 -0.079 0.000 1.222 250 G CA 0.252 45.314 45.100 -0.062 0.000 0.729 250 G HN 0.181 8.427 8.290 -0.074 0.000 0.516 251 Q N 3.650 123.388 119.800 -0.102 0.000 2.314 251 Q HA -0.032 4.257 4.340 -0.085 0.000 0.258 251 Q C -0.856 175.048 176.000 -0.161 0.000 0.954 251 Q CA 0.143 55.876 55.803 -0.118 0.000 0.890 251 Q CB 1.110 29.773 28.738 -0.125 0.000 1.210 251 Q HN -0.343 7.709 8.270 -0.106 0.155 0.410 252 E N 4.515 124.634 120.200 -0.135 0.000 2.227 252 E HA 0.003 4.256 4.350 -0.160 0.000 0.282 252 E C -0.977 175.495 176.600 -0.213 0.000 1.015 252 E CA -0.381 55.930 56.400 -0.148 0.000 0.823 252 E CB 1.402 31.047 29.700 -0.093 0.000 1.081 252 E HN 0.264 8.563 8.360 -0.102 0.000 0.396 253 I N 6.581 126.981 120.570 -0.284 0.000 2.355 253 I HA 0.146 3.931 4.170 -0.642 0.000 0.288 253 I C -1.038 174.930 176.117 -0.249 0.000 0.999 253 I CA -1.269 59.717 61.300 -0.522 0.000 1.163 253 I CB 1.282 38.809 38.000 -0.790 0.000 1.316 253 I HN 0.591 8.593 8.210 -0.225 0.073 0.454 254 Q N 7.171 126.887 119.800 -0.139 0.000 2.823 254 Q HA -0.036 4.341 4.340 0.061 0.000 0.426 254 Q C -0.646 175.494 176.000 0.233 0.000 1.118 254 Q CA 1.288 57.135 55.803 0.073 0.000 0.461 254 Q CB 1.006 29.808 28.738 0.107 0.000 5.137 254 Q HN 0.484 8.649 8.270 -0.174 0.000 0.311 255 M N -7.197 112.595 119.600 0.319 0.000 2.365 255 M HA 0.617 5.620 4.480 0.492 -0.227 0.288 255 M C -1.490 175.012 176.300 0.338 0.000 1.152 255 M CA -0.836 54.718 55.300 0.423 0.000 0.948 255 M CB 3.875 36.788 32.600 0.521 0.000 1.729 255 M HN -0.404 8.045 8.290 0.265 0.000 0.487 256 S N 0.335 116.188 115.700 0.254 0.000 2.547 256 S HA 0.298 4.846 4.470 0.131 0.000 0.270 256 S C -0.714 173.886 174.600 0.000 0.000 1.150 256 S CA -0.675 57.593 58.200 0.114 0.000 0.850 256 S CB 2.257 65.497 63.200 0.066 0.000 1.118 256 S HN 0.513 8.859 8.310 0.263 0.121 0.461 257 G N 1.809 110.590 108.800 -0.032 0.000 3.474 257 G HA2 0.124 4.002 3.960 -0.136 0.000 0.269 257 G HA3 0.124 4.038 3.960 -0.076 0.000 0.269 257 G C -0.779 174.075 174.900 -0.078 0.000 1.339 257 G CA 0.476 45.525 45.100 -0.085 0.000 1.258 257 G HN 0.438 8.729 8.290 0.002 0.000 0.560 258 S N -1.969 113.678 115.700 -0.088 0.000 2.364 258 S HA 0.094 4.511 4.470 -0.089 0.000 0.274 258 S C -1.786 172.722 174.600 -0.154 0.000 1.016 258 S CA 0.679 58.819 58.200 -0.101 0.000 1.332 258 S CB 2.241 65.391 63.200 -0.083 0.000 1.056 258 S HN -0.480 7.652 8.310 -0.088 0.125 0.525 259 K N -1.527 118.742 120.400 -0.219 0.000 2.578 259 K HA 0.156 4.312 4.320 -0.274 0.000 0.269 259 K C -2.035 174.338 176.600 -0.378 0.000 0.941 259 K CA -0.866 55.172 56.287 -0.414 0.000 0.847 259 K CB 1.430 33.500 32.500 -0.716 0.000 1.397 259 K HN -1.066 7.086 8.250 -0.163 0.000 0.422 260 Y N -4.927 115.400 120.300 0.045 0.000 3.125 260 Y HA -0.339 4.222 4.550 0.018 0.000 0.200 260 Y C -1.066 174.871 175.900 0.061 0.000 1.373 260 Y CA 0.280 58.415 58.100 0.059 0.000 1.180 260 Y CB -2.961 35.567 38.460 0.115 0.000 1.381 260 Y HN 0.648 8.874 8.280 -0.090 0.000 0.501 261 I N 1.102 121.713 120.570 0.069 0.000 2.396 261 I HA 0.117 4.364 4.170 -0.089 -0.131 0.289 261 I C -0.209 175.905 176.117 -0.005 0.000 1.056 261 I CA -0.558 60.712 61.300 -0.050 0.000 1.365 261 I CB 0.623 38.549 38.000 -0.124 0.000 1.407 261 I HN 0.510 8.628 8.210 0.024 0.106 0.509 262 F N 5.788 125.802 119.950 0.108 0.000 2.427 262 F HA 0.477 5.220 4.527 0.158 -0.122 0.352 262 F C -0.664 175.197 175.800 0.102 0.000 1.100 262 F CA -2.701 55.385 58.000 0.144 0.000 1.191 262 F CB 1.078 40.194 39.000 0.194 0.000 1.128 262 F HN 0.205 8.302 8.300 -0.339 0.000 0.533 263 E N 3.600 123.954 120.200 0.256 0.000 2.308 263 E HA 0.205 4.646 4.350 0.152 0.000 0.275 263 E C -2.509 174.209 176.600 0.197 0.000 0.890 263 E CA -1.406 55.090 56.400 0.160 0.000 0.754 263 E CB 3.540 33.272 29.700 0.053 0.000 1.207 263 E HN 0.999 9.539 8.360 0.300 0.000 0.426 264 S N 4.101 119.900 115.700 0.165 0.000 2.532 264 S HA 0.535 5.218 4.470 0.160 -0.117 0.299 264 S C -1.012 173.643 174.600 0.093 0.000 1.105 264 S CA -1.148 57.138 58.200 0.144 0.000 1.018 264 S CB 1.612 64.900 63.200 0.147 0.000 1.021 264 S HN 0.281 8.681 8.310 0.149 0.000 0.483 265 I N 4.985 125.601 120.570 0.076 0.000 2.476 265 I HA 0.112 4.307 4.170 0.041 0.000 0.281 265 I C -0.708 175.424 176.117 0.025 0.000 1.040 265 I CA -0.553 60.774 61.300 0.045 0.000 1.094 265 I CB 1.820 39.843 38.000 0.037 0.000 1.219 265 I HN 1.077 9.224 8.210 0.090 0.117 0.450 266 G N 5.906 114.712 108.800 0.010 0.000 2.386 266 G HA2 -0.401 3.546 3.960 -0.022 0.000 0.295 266 G HA3 -0.401 3.544 3.960 -0.025 0.000 0.295 266 G C 0.575 175.433 174.900 -0.070 0.000 0.979 266 G CA 0.493 45.579 45.100 -0.024 0.000 1.193 266 G HN 0.752 9.053 8.290 0.019 0.000 0.508 267 A N -2.642 120.143 122.820 -0.058 0.000 3.261 267 A HA -0.513 3.983 4.320 -0.003 -0.178 0.240 267 A C -0.319 177.264 177.584 -0.002 0.000 0.644 267 A CA 1.428 53.406 52.037 -0.099 0.000 1.228 267 A CB -1.158 17.558 19.000 -0.473 0.000 1.281 267 A HN 0.506 8.652 8.150 -0.008 0.000 0.685 268 K N 2.169 122.576 120.400 0.010 0.000 2.361 268 K HA -0.094 4.438 4.320 0.099 -0.154 0.283 268 K C -0.560 176.121 176.600 0.135 0.000 1.078 268 K CA 0.029 56.362 56.287 0.078 0.000 1.041 268 K CB -0.258 32.278 32.500 0.060 0.000 0.932 268 K HN -0.317 7.793 8.250 -0.020 0.128 0.462 269 R N 6.755 127.382 120.500 0.211 0.000 2.459 269 R HA 0.338 4.922 4.340 0.236 -0.103 0.281 269 R C -1.030 175.503 176.300 0.388 0.000 1.050 269 R CA -0.833 55.446 56.100 0.298 0.000 1.055 269 R CB 2.356 32.853 30.300 0.328 0.000 1.045 269 R HN 0.569 8.970 8.270 0.218 0.000 0.495 270 T N 6.603 121.351 114.554 0.323 0.000 2.921 270 T HA 0.640 5.328 4.350 0.179 -0.230 0.297 270 T C -2.035 172.695 174.700 0.049 0.000 1.013 270 T CA -0.618 61.586 62.100 0.173 0.000 0.990 270 T CB 3.128 72.046 68.868 0.083 0.000 1.023 270 T HN 0.984 9.300 8.240 0.301 0.104 0.447 271 L N 8.152 129.165 121.223 -0.350 0.000 2.272 271 L HA 0.584 4.932 4.340 -0.243 -0.153 0.284 271 L C -0.595 176.117 176.870 -0.264 0.000 1.045 271 L CA -1.679 52.832 54.840 -0.548 0.000 0.842 271 L CB 0.741 41.782 42.059 -1.696 0.000 1.224 271 L HN 0.964 8.821 8.230 -0.462 0.096 0.430 272 T N 10.716 125.201 114.554 -0.115 0.000 2.738 272 T HA 0.029 4.447 4.350 -0.074 -0.113 0.293 272 T C -1.366 173.305 174.700 -0.049 0.000 0.913 272 T CA 0.614 62.669 62.100 -0.074 0.000 1.103 272 T CB -0.631 68.199 68.868 -0.064 0.000 0.880 272 T HN 1.333 9.425 8.240 -0.075 0.103 0.526 273 I N 8.468 129.019 120.570 -0.031 0.000 2.339 273 I HA 0.259 4.426 4.170 -0.005 0.000 0.290 273 I C -2.189 173.907 176.117 -0.034 0.000 0.994 273 I CA -2.508 58.793 61.300 0.002 0.000 1.191 273 I CB 1.928 39.985 38.000 0.095 0.000 1.343 273 I HN 1.139 9.200 8.210 -0.043 0.124 0.458 274 S N 7.971 123.630 115.700 -0.068 0.000 2.593 274 S HA 0.206 4.651 4.470 -0.043 0.000 0.297 274 S C -1.100 173.460 174.600 -0.067 0.000 1.112 274 S CA -0.772 57.389 58.200 -0.064 0.000 1.043 274 S CB 1.872 65.026 63.200 -0.077 0.000 1.054 274 S HN 0.369 8.618 8.310 -0.103 0.000 0.516 275 Q N -0.595 119.179 119.800 -0.044 0.000 2.457 275 Q HA -0.293 4.034 4.340 -0.023 0.000 0.333 275 Q C -1.881 174.109 176.000 -0.017 0.000 1.448 275 Q CA 0.914 56.697 55.803 -0.034 0.000 0.891 275 Q CB -1.221 27.487 28.738 -0.049 0.000 1.142 275 Q HN 0.495 8.743 8.270 -0.036 0.000 0.375 276 C N -1.689 117.607 119.300 -0.006 0.000 2.887 276 C HA 0.386 5.039 4.460 0.016 -0.183 0.379 276 C C -1.650 173.335 174.990 -0.009 0.000 1.064 276 C CA -1.278 57.739 59.018 -0.001 0.000 1.282 276 C CB 0.844 28.579 27.740 -0.009 0.000 1.749 276 C HN -0.265 7.961 8.230 -0.005 0.000 0.489 277 S N 7.673 123.372 115.700 -0.001 0.000 4.261 277 S HA 0.152 4.623 4.470 0.001 0.000 0.232 277 S C -0.504 174.097 174.600 0.002 0.000 1.122 277 S CA -0.354 57.849 58.200 0.005 0.000 1.487 277 S CB 0.633 63.845 63.200 0.020 0.000 1.550 277 S HN 0.121 8.434 8.310 0.005 0.000 0.699 278 L N 2.052 123.281 121.223 0.009 0.000 2.858 278 L HA -0.063 4.282 4.340 0.008 0.000 0.243 278 L C -0.879 175.996 176.870 0.008 0.000 1.416 278 L CA 0.865 55.711 54.840 0.009 0.000 1.182 278 L CB -3.273 38.794 42.059 0.013 0.000 1.564 278 L HN 0.254 8.493 8.230 0.014 0.000 0.436 279 A N 0.139 122.963 122.820 0.007 0.000 1.519 279 A HA 0.108 4.435 4.320 0.011 0.000 0.210 279 A C 0.221 177.817 177.584 0.021 0.000 1.889 279 A CA 0.881 52.926 52.037 0.014 0.000 1.478 279 A CB 1.204 20.216 19.000 0.019 0.000 1.432 279 A HN 0.310 8.355 8.150 0.002 0.107 0.340 280 D N 0.046 120.462 120.400 0.026 0.000 2.323 280 D HA -0.002 4.699 4.640 0.102 0.000 0.239 280 D C -0.835 175.457 176.300 -0.014 0.000 1.129 280 D CA 0.917 54.952 54.000 0.059 0.000 0.865 280 D CB 0.325 41.185 40.800 0.099 0.000 0.913 280 D HN -0.209 8.171 8.370 0.017 0.000 0.517 281 D N -0.748 119.624 120.400 -0.046 0.000 2.368 281 D HA -0.289 4.365 4.640 -0.152 -0.105 0.268 281 D C -1.473 174.743 176.300 -0.140 0.000 1.298 281 D CA 1.424 55.357 54.000 -0.111 0.000 0.938 281 D CB -0.276 40.478 40.800 -0.077 0.000 1.101 281 D HN -0.486 7.745 8.370 -0.023 0.126 0.509 282 A N 4.538 127.240 122.820 -0.197 0.000 2.163 282 A HA 0.182 4.379 4.320 -0.204 0.000 0.140 282 A C -2.579 174.904 177.584 -0.169 0.000 1.539 282 A CA 0.649 52.595 52.037 -0.151 0.000 2.785 282 A CB 1.060 20.061 19.000 0.001 0.000 2.970 282 A HN 0.451 8.375 8.150 -0.240 0.082 1.262 283 A N -1.365 121.467 122.820 0.019 0.000 2.517 283 A HA 0.470 4.835 4.320 -0.038 -0.068 0.297 283 A C -2.578 175.184 177.584 0.297 0.000 1.050 283 A CA -0.117 51.948 52.037 0.047 0.000 0.694 283 A CB 2.945 21.934 19.000 -0.018 0.000 1.277 283 A HN -0.205 8.018 8.150 0.122 0.000 0.400 284 Y N 1.671 121.890 120.300 -0.136 0.000 2.338 284 Y HA 0.761 5.476 4.550 -0.061 -0.202 0.328 284 Y C -0.544 175.290 175.900 -0.109 0.000 0.965 284 Y CA -2.478 55.564 58.100 -0.096 0.000 1.208 284 Y CB 1.734 40.152 38.460 -0.070 0.000 1.132 284 Y HN 0.687 8.917 8.280 0.072 0.094 0.469 285 Q N 1.119 120.924 119.800 0.007 0.000 2.318 285 Q HA 0.423 4.854 4.340 -0.104 -0.153 0.222 285 Q C -0.019 175.937 176.000 -0.073 0.000 1.003 285 Q CA -0.841 54.917 55.803 -0.075 0.000 0.936 285 Q CB 2.371 31.041 28.738 -0.114 0.000 1.204 285 Q HN 0.955 9.098 8.270 -0.040 0.103 0.524 286 C N -3.165 115.909 119.300 -0.377 0.000 2.455 286 C HA 0.451 4.474 4.460 -0.728 0.000 0.320 286 C C -1.833 172.657 174.990 -0.833 0.000 1.226 286 C CA -2.335 56.113 59.018 -0.949 0.000 1.569 286 C CB 3.586 30.180 27.740 -1.910 0.000 2.200 286 C HN 0.909 8.861 8.230 -0.391 0.043 0.491 287 V N 0.681 120.291 119.914 -0.507 0.000 2.808 287 V HA 1.233 5.653 4.120 -0.027 -0.317 0.308 287 V C -2.645 173.483 176.094 0.057 0.000 1.099 287 V CA -2.997 59.246 62.300 -0.094 0.000 0.920 287 V CB 4.328 36.078 31.823 -0.122 0.000 1.014 287 V HN 1.194 8.881 8.190 -0.687 0.091 0.425 288 V N 5.875 125.832 119.914 0.072 0.000 2.482 288 V HA 0.430 4.502 4.120 -0.080 0.000 0.295 288 V C 0.682 176.748 176.094 -0.048 0.000 1.026 288 V CA -2.012 60.257 62.300 -0.051 0.000 0.856 288 V CB 1.492 33.212 31.823 -0.172 0.000 1.001 288 V HN -0.299 7.944 8.190 0.089 0.000 0.424 289 G N 8.835 117.603 108.800 -0.054 0.000 4.236 289 G HA2 -0.389 3.544 3.960 -0.045 0.000 0.222 289 G HA3 -0.389 3.544 3.960 -0.046 0.000 0.222 289 G C -0.375 174.504 174.900 -0.036 0.000 1.354 289 G CA 1.573 46.646 45.100 -0.045 0.000 0.966 289 G HN 0.730 8.984 8.290 -0.060 0.000 0.624 290 G N 1.706 110.486 108.800 -0.032 0.000 5.473 290 G HA2 0.078 4.016 3.960 -0.037 0.000 0.206 290 G HA3 0.078 4.020 3.960 -0.031 0.000 0.206 290 G C -2.178 172.703 174.900 -0.031 0.000 0.904 290 G CA 0.111 45.191 45.100 -0.033 0.000 0.697 290 G HN -0.007 8.195 8.290 -0.029 0.070 0.279 291 E N 1.179 121.365 120.200 -0.023 0.000 2.165 291 E HA 0.372 4.707 4.350 -0.025 0.000 0.266 291 E C -1.702 174.874 176.600 -0.039 0.000 0.889 291 E CA -1.438 54.952 56.400 -0.017 0.000 0.756 291 E CB 2.426 32.133 29.700 0.012 0.000 1.131 291 E HN -0.620 7.730 8.360 -0.017 0.000 0.411 292 K N 2.578 122.935 120.400 -0.072 0.000 2.324 292 K HA 1.060 5.542 4.320 -0.190 -0.277 0.253 292 K C -0.985 175.531 176.600 -0.140 0.000 0.932 292 K CA -2.429 53.778 56.287 -0.132 0.000 0.799 292 K CB 2.876 35.307 32.500 -0.116 0.000 1.154 292 K HN 0.361 8.577 8.250 -0.057 0.000 0.425 293 C N 3.601 122.765 119.300 -0.225 0.000 2.340 293 C HA 0.394 4.875 4.460 -0.114 -0.090 0.323 293 C C -1.357 173.531 174.990 -0.170 0.000 1.260 293 C CA -3.005 55.904 59.018 -0.182 0.000 1.464 293 C CB 1.924 29.535 27.740 -0.214 0.000 2.156 293 C HN 0.549 8.550 8.230 -0.336 0.027 0.476 294 S N 7.547 123.186 115.700 -0.101 0.000 2.565 294 S HA 0.120 4.535 4.470 -0.091 0.000 0.274 294 S C -1.313 173.243 174.600 -0.073 0.000 1.309 294 S CA -0.029 58.123 58.200 -0.079 0.000 1.043 294 S CB 0.883 64.054 63.200 -0.048 0.000 0.939 294 S HN 0.358 8.621 8.310 -0.078 0.000 0.504 295 T N 3.561 118.057 114.554 -0.097 0.000 2.971 295 T HA 0.129 4.456 4.350 -0.039 0.000 0.304 295 T C -1.777 172.858 174.700 -0.108 0.000 1.038 295 T CA -0.484 61.537 62.100 -0.131 0.000 1.007 295 T CB 2.681 71.323 68.868 -0.376 0.000 1.055 295 T HN 0.171 8.358 8.240 -0.088 0.000 0.451 296 E N 6.752 126.956 120.200 0.006 0.000 2.354 296 E HA 0.027 4.336 4.350 -0.068 0.000 0.269 296 E C -2.117 174.482 176.600 -0.002 0.000 1.036 296 E CA -0.033 56.370 56.400 0.005 0.000 0.876 296 E CB 1.194 30.984 29.700 0.150 0.000 1.009 296 E HN 0.454 8.738 8.360 0.075 0.121 0.416 297 L N 3.477 124.578 121.223 -0.203 0.000 2.319 297 L HA 0.571 5.084 4.340 0.014 -0.165 0.281 297 L C -1.901 174.778 176.870 -0.319 0.000 1.005 297 L CA -1.132 53.602 54.840 -0.177 0.000 0.828 297 L CB 2.142 44.001 42.059 -0.333 0.000 1.227 297 L HN 0.719 8.703 8.230 -0.288 0.072 0.415 298 F N 6.300 126.237 119.950 -0.022 0.000 2.495 298 F HA 0.777 5.567 4.527 -0.019 -0.274 0.327 298 F C -0.979 174.803 175.800 -0.030 0.000 1.103 298 F CA -2.070 55.919 58.000 -0.018 0.000 0.949 298 F CB 3.586 42.585 39.000 -0.001 0.000 1.142 298 F HN 1.194 9.586 8.300 0.344 0.114 0.457 299 V N 2.123 122.106 119.914 0.114 0.000 2.472 299 V HA 0.393 4.752 4.120 0.036 -0.217 0.290 299 V C -1.568 174.557 176.094 0.051 0.000 1.037 299 V CA -1.937 60.393 62.300 0.050 0.000 0.908 299 V CB 2.037 33.865 31.823 0.008 0.000 0.985 299 V HN 0.717 9.347 8.190 0.095 -0.383 0.454 300 K N 8.975 129.383 120.400 0.012 0.000 2.206 300 K HA 0.346 4.668 4.320 0.004 0.000 0.264 300 K C -0.927 175.649 176.600 -0.039 0.000 0.967 300 K CA -1.756 54.522 56.287 -0.014 0.000 0.844 300 K CB 2.358 34.834 32.500 -0.039 0.000 1.099 300 K HN 1.023 9.145 8.250 -0.003 0.127 0.441 301 E N 0.000 120.185 120.200 -0.025 0.000 2.725 301 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 301 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 301 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 301 E HN 0.000 8.352 8.360 -0.014 0.000 0.440