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 1fli_1_A DATA FIRST_RESID 276 DATA SEQUENCE PGSGQIQLWQ FLLELLSDSA NASCITWEGT NGEFKMTDPD EVARRWGERK DATA SEQUENCE SKPNMNYDKL SRALRYYYDK NIMTKVHGKR YAYKFDFHGI AQALQPHP 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 276 P HA 0.000 4.421 4.420 0.001 0.000 0.216 276 P C 0.000 177.298 177.300 -0.004 0.000 1.155 276 P CA 0.000 63.100 63.100 0.000 0.000 0.800 276 P CB 0.000 31.704 31.700 0.006 0.000 0.726 277 G N 1.257 110.053 108.800 -0.007 0.000 2.855 277 G HA2 -0.062 3.889 3.960 -0.015 0.000 0.248 277 G HA3 -0.062 3.888 3.960 -0.016 0.000 0.248 277 G C -0.814 174.076 174.900 -0.016 0.000 1.243 277 G CA -0.273 44.819 45.100 -0.014 0.000 0.881 277 G HN -0.064 8.223 8.290 -0.006 0.000 0.598 278 S N -1.625 114.060 115.700 -0.026 0.000 2.751 278 S HA -0.002 4.446 4.470 -0.036 0.000 0.148 278 S C -0.844 173.724 174.600 -0.054 0.000 1.057 278 S CA -0.305 57.874 58.200 -0.034 0.000 1.103 278 S CB 1.293 64.481 63.200 -0.021 0.000 1.709 278 S HN 0.002 8.295 8.310 -0.028 0.000 0.484 279 G N 0.323 109.081 108.800 -0.070 0.000 4.110 279 G HA2 0.232 4.143 3.960 -0.082 0.000 0.292 279 G HA3 0.232 4.153 3.960 -0.066 0.000 0.292 279 G C -1.539 173.284 174.900 -0.129 0.000 1.020 279 G CA 0.081 45.130 45.100 -0.084 0.000 0.808 279 G HN -0.162 8.088 8.290 -0.067 0.000 0.474 280 Q N -2.610 117.086 119.800 -0.173 0.000 2.991 280 Q HA 0.180 4.358 4.340 -0.271 0.000 0.322 280 Q C -2.312 173.428 176.000 -0.433 0.000 0.978 280 Q CA -1.681 53.960 55.803 -0.270 0.000 0.787 280 Q CB 2.241 30.855 28.738 -0.206 0.000 1.492 280 Q HN -0.780 7.400 8.270 -0.150 0.000 0.498 281 I N 0.153 120.311 120.570 -0.687 0.000 2.336 281 I HA 0.160 3.778 4.170 -0.920 0.000 0.292 281 I C -1.105 174.607 176.117 -0.674 0.000 0.991 281 I CA -1.802 58.923 61.300 -0.958 0.000 1.227 281 I CB 0.977 38.069 38.000 -1.513 0.000 1.366 281 I HN 0.017 7.779 8.210 -0.747 0.000 0.466 282 Q N 5.103 124.693 119.800 -0.350 0.000 2.793 282 Q HA -0.164 4.203 4.340 0.045 0.000 0.220 282 Q C -0.617 175.468 176.000 0.141 0.000 1.123 282 Q CA 0.965 56.776 55.803 0.013 0.000 1.073 282 Q CB 0.459 29.312 28.738 0.193 0.000 1.315 282 Q HN 0.121 8.145 8.270 -0.410 0.000 0.619 283 L N -1.334 120.108 121.223 0.364 0.000 2.575 283 L HA 0.110 4.870 4.340 0.700 0.000 0.188 283 L C 1.704 178.833 176.870 0.431 0.000 1.290 283 L CA 1.333 56.456 54.840 0.471 0.000 2.165 283 L CB 0.486 42.742 42.059 0.328 0.000 1.984 283 L HN 0.383 8.852 8.230 0.398 0.000 1.006 284 W N -2.321 118.972 121.300 -0.012 0.000 2.800 284 W HA -0.165 4.467 4.660 -0.047 0.000 0.249 284 W C 1.442 178.012 176.519 0.085 0.000 1.294 284 W CA 1.047 58.375 57.345 -0.028 0.000 1.402 284 W CB -1.147 28.241 29.460 -0.119 0.000 1.126 284 W HN -0.085 8.428 8.180 0.556 0.000 0.652 285 Q N 0.306 120.060 119.800 -0.077 0.000 1.969 285 Q HA -0.338 3.627 4.340 -0.624 0.000 0.198 285 Q C 1.713 177.658 176.000 -0.092 0.000 0.978 285 Q CA 3.544 59.194 55.803 -0.256 0.000 0.830 285 Q CB -0.744 27.997 28.738 0.006 0.000 0.896 285 Q HN -0.208 8.215 8.270 0.352 0.058 0.431 286 F N -1.822 118.082 119.950 -0.077 0.000 2.202 286 F HA -0.176 4.261 4.527 -0.150 0.000 0.301 286 F C 1.697 177.446 175.800 -0.084 0.000 1.082 286 F CA 2.650 60.590 58.000 -0.101 0.000 1.313 286 F CB -0.106 38.833 39.000 -0.101 0.000 1.024 286 F HN -0.194 8.281 8.300 0.293 0.000 0.495 287 L N -0.750 120.548 121.223 0.124 0.000 2.093 287 L HA -0.311 4.084 4.340 0.092 0.000 0.208 287 L C 0.993 177.796 176.870 -0.111 0.000 1.085 287 L CA 3.325 58.194 54.840 0.050 0.000 0.755 287 L CB -0.481 41.634 42.059 0.094 0.000 0.904 287 L HN -0.648 7.589 8.230 0.185 0.104 0.435 288 L N -0.960 120.153 121.223 -0.184 0.000 2.046 288 L HA -0.518 3.680 4.340 -0.236 0.000 0.208 288 L C 2.319 179.054 176.870 -0.226 0.000 1.077 288 L CA 3.717 58.414 54.840 -0.238 0.000 0.747 288 L CB -0.685 41.182 42.059 -0.319 0.000 0.896 288 L HN -0.213 7.790 8.230 -0.186 0.115 0.432 289 E N -0.713 119.303 120.200 -0.305 0.000 2.049 289 E HA -0.438 3.740 4.350 -0.287 0.000 0.198 289 E C 2.496 178.936 176.600 -0.266 0.000 1.007 289 E CA 3.622 59.806 56.400 -0.359 0.000 0.809 289 E CB -0.133 29.163 29.700 -0.673 0.000 0.749 289 E HN -0.714 7.442 8.360 -0.341 0.000 0.450 290 L N -1.817 119.259 121.223 -0.245 0.000 2.043 290 L HA -0.407 3.847 4.340 -0.143 0.000 0.212 290 L C 1.955 178.724 176.870 -0.169 0.000 1.075 290 L CA 3.373 58.119 54.840 -0.158 0.000 0.752 290 L CB -0.153 41.854 42.059 -0.087 0.000 0.891 290 L HN -0.673 7.398 8.230 -0.264 0.000 0.432 291 L N -4.697 116.382 121.223 -0.240 0.000 2.043 291 L HA -0.315 3.738 4.340 -0.477 0.000 0.212 291 L C 3.313 180.100 176.870 -0.139 0.000 1.075 291 L CA 3.503 58.094 54.840 -0.415 0.000 0.752 291 L CB -0.239 41.354 42.059 -0.777 0.000 0.891 291 L HN -0.195 7.819 8.230 -0.235 0.076 0.432 292 S N -0.447 115.247 115.700 -0.011 0.000 2.368 292 S HA -0.234 4.383 4.470 0.245 0.000 0.225 292 S C 1.412 176.030 174.600 0.030 0.000 1.030 292 S CA 2.892 61.145 58.200 0.090 0.000 0.999 292 S CB -0.092 63.117 63.200 0.016 0.000 0.844 292 S HN -0.375 7.780 8.310 -0.076 0.109 0.459 293 D N 1.835 122.212 120.400 -0.038 0.000 2.336 293 D HA 0.178 4.811 4.640 -0.013 0.000 0.228 293 D C 0.431 176.711 176.300 -0.034 0.000 1.120 293 D CA -0.279 53.700 54.000 -0.034 0.000 0.839 293 D CB -0.686 40.079 40.800 -0.059 0.000 0.932 293 D HN -0.426 7.807 8.370 -0.079 0.090 0.509 294 S N 0.370 116.043 115.700 -0.046 0.000 2.409 294 S HA -0.397 4.029 4.470 -0.095 -0.013 0.237 294 S C 0.663 175.248 174.600 -0.026 0.000 1.060 294 S CA 2.181 60.340 58.200 -0.067 0.000 1.052 294 S CB -0.040 63.103 63.200 -0.096 0.000 0.871 294 S HN -0.381 7.669 8.310 -0.040 0.236 0.465 295 A N 1.054 123.876 122.820 0.002 0.000 2.136 295 A HA -0.329 4.002 4.320 0.018 0.000 0.274 295 A C -0.162 177.426 177.584 0.007 0.000 1.388 295 A CA 0.593 52.635 52.037 0.008 0.000 0.741 295 A CB -1.501 17.499 19.000 -0.001 0.000 1.173 295 A HN 0.120 8.264 8.150 0.017 0.015 0.329 296 N N -2.463 116.249 118.700 0.019 0.000 2.965 296 N HA -0.568 4.189 4.740 0.028 0.000 0.232 296 N C -1.480 174.030 175.510 -0.001 0.000 0.913 296 N CA 1.368 54.427 53.050 0.016 0.000 0.981 296 N CB -0.177 38.316 38.487 0.010 0.000 1.077 296 N HN 0.315 8.716 8.380 0.035 0.000 0.589 297 A N -5.633 117.175 122.820 -0.021 0.000 2.399 297 A HA -0.289 4.008 4.320 -0.087 -0.029 0.673 297 A C -1.270 176.290 177.584 -0.039 0.000 0.159 297 A CA 1.225 53.228 52.037 -0.057 0.000 0.103 297 A CB -0.418 18.540 19.000 -0.070 0.000 3.899 297 A HN -0.169 7.822 8.150 -0.016 0.149 0.537 298 S N 1.841 117.516 115.700 -0.043 0.000 3.025 298 S HA 0.040 4.496 4.470 -0.023 0.000 0.251 298 S C -0.991 173.593 174.600 -0.026 0.000 0.954 298 S CA -0.149 58.035 58.200 -0.026 0.000 1.092 298 S CB 0.399 63.589 63.200 -0.017 0.000 1.079 298 S HN 0.630 8.905 8.310 -0.057 0.000 0.543 299 C N -2.064 117.215 119.300 -0.035 0.000 5.735 299 C HA 0.224 4.738 4.460 -0.020 -0.066 0.323 299 C C -2.553 172.422 174.990 -0.024 0.000 0.680 299 C CA 0.523 59.526 59.018 -0.025 0.000 2.376 299 C CB 1.139 28.869 27.740 -0.018 0.000 2.077 299 C HN 0.179 8.380 8.230 -0.048 0.000 0.334 300 I N -0.178 120.359 120.570 -0.055 0.000 2.680 300 I HA 0.390 4.566 4.170 0.010 0.000 0.291 300 I C -2.909 173.095 176.117 -0.189 0.000 1.244 300 I CA -0.821 60.447 61.300 -0.053 0.000 1.042 300 I CB 2.773 40.754 38.000 -0.032 0.000 1.277 300 I HN -0.532 7.631 8.210 -0.078 0.000 0.423 301 T N 6.557 120.992 114.554 -0.199 0.000 2.711 301 T HA 0.289 4.091 4.350 -0.913 0.000 0.302 301 T C -1.619 172.883 174.700 -0.330 0.000 1.373 301 T CA -1.788 60.015 62.100 -0.495 0.000 1.000 301 T CB 2.399 71.089 68.868 -0.297 0.000 1.483 301 T HN 0.016 8.224 8.240 -0.053 0.000 0.499 302 W N 0.075 121.451 121.300 0.127 0.000 1.714 302 W HA 0.289 5.063 4.660 0.189 0.000 0.363 302 W C -1.098 175.466 176.519 0.076 0.000 0.724 302 W CA -2.890 54.548 57.345 0.156 0.000 1.804 302 W CB -2.100 27.490 29.460 0.217 0.000 1.900 302 W HN 0.215 7.694 8.180 -1.168 0.000 0.296 303 E N 1.760 122.065 120.200 0.174 0.000 2.360 303 E HA -0.126 4.299 4.350 0.125 0.000 0.269 303 E C 0.234 176.884 176.600 0.085 0.000 1.022 303 E CA 1.166 57.631 56.400 0.108 0.000 0.887 303 E CB 0.321 30.044 29.700 0.039 0.000 0.990 303 E HN -0.754 7.624 8.360 0.115 0.050 0.426 304 G N 3.433 112.272 108.800 0.066 0.000 3.382 304 G HA2 -0.118 3.848 3.960 0.010 0.000 0.214 304 G HA3 -0.118 3.858 3.960 0.027 0.000 0.214 304 G C -0.329 174.588 174.900 0.028 0.000 1.025 304 G CA -0.139 44.979 45.100 0.031 0.000 0.869 304 G HN 0.508 8.840 8.290 0.070 0.000 0.458 305 T N -1.485 113.099 114.554 0.050 0.000 6.387 305 T HA -0.444 3.930 4.350 0.039 0.000 0.290 305 T C -0.572 174.133 174.700 0.009 0.000 1.901 305 T CA 2.252 64.370 62.100 0.030 0.000 3.035 305 T CB -1.066 67.814 68.868 0.021 0.000 1.917 305 T HN 0.160 8.451 8.240 0.084 0.000 1.121 306 N N -2.764 115.939 118.700 0.004 0.000 2.297 306 N HA 0.262 4.993 4.740 -0.016 0.000 0.247 306 N C -0.475 175.020 175.510 -0.024 0.000 1.138 306 N CA 0.130 53.171 53.050 -0.014 0.000 0.813 306 N CB 2.070 40.545 38.487 -0.020 0.000 1.496 306 N HN 0.023 8.344 8.380 0.016 0.069 0.480 307 G N -0.887 107.899 108.800 -0.023 0.000 2.341 307 G HA2 -0.094 3.844 3.960 -0.037 0.000 0.293 307 G HA3 -0.094 3.827 3.960 -0.065 0.000 0.293 307 G C -2.301 172.538 174.900 -0.102 0.000 1.298 307 G CA -0.229 44.838 45.100 -0.054 0.000 0.868 307 G HN -0.579 7.706 8.290 -0.008 0.000 0.540 308 E N -1.946 118.113 120.200 -0.236 0.000 7.319 308 E HA -0.392 3.646 4.350 -0.519 0.000 0.251 308 E C -1.289 175.138 176.600 -0.290 0.000 0.944 308 E CA 0.351 56.544 56.400 -0.347 0.000 1.530 308 E CB -0.679 28.899 29.700 -0.203 0.000 0.918 308 E HN 0.047 8.253 8.360 -0.256 0.000 0.271 309 F N 1.280 121.116 119.950 -0.189 0.000 2.587 309 F HA -0.092 4.442 4.527 0.011 0.000 0.327 309 F C 0.754 176.245 175.800 -0.515 0.000 1.232 309 F CA 0.166 57.917 58.000 -0.416 0.000 1.353 309 F CB 0.464 38.813 39.000 -1.085 0.000 1.156 309 F HN -0.267 7.284 8.300 -1.247 0.000 0.599 310 K N -1.497 118.883 120.400 -0.033 0.000 2.535 310 K HA 0.297 4.690 4.320 0.123 0.000 0.250 310 K C -2.493 174.336 176.600 0.383 0.000 0.948 310 K CA -1.180 55.187 56.287 0.135 0.000 0.796 310 K CB 3.752 36.293 32.500 0.069 0.000 1.216 310 K HN 0.234 8.544 8.250 0.102 0.000 0.432 311 M N 3.714 123.621 119.600 0.511 0.000 2.508 311 M HA 0.198 4.882 4.480 0.340 0.000 0.327 311 M C -2.118 174.361 176.300 0.298 0.000 1.160 311 M CA -0.033 55.539 55.300 0.454 0.000 0.980 311 M CB 3.744 36.637 32.600 0.489 0.000 1.693 311 M HN -0.191 8.285 8.290 0.514 0.123 0.452 312 T N 1.467 116.166 114.554 0.243 0.000 3.367 312 T HA 0.156 4.193 4.350 -0.521 0.000 0.273 312 T C -1.012 173.810 174.700 0.203 0.000 0.879 312 T CA 1.258 63.364 62.100 0.010 0.000 0.952 312 T CB 1.494 70.277 68.868 -0.142 0.000 1.236 312 T HN 0.308 8.673 8.240 0.209 0.000 0.532 313 D N 3.177 123.632 120.400 0.091 0.000 2.551 313 D HA 0.560 5.204 4.640 0.006 0.000 0.294 313 D C -1.280 174.961 176.300 -0.098 0.000 1.201 313 D CA -2.888 51.112 54.000 0.000 0.000 0.941 313 D CB 0.838 41.628 40.800 -0.016 0.000 0.995 313 D HN -0.681 7.733 8.370 0.074 0.000 0.502 314 P HA 0.004 4.244 4.420 -0.301 0.000 0.237 314 P C 0.170 177.123 177.300 -0.578 0.000 1.178 314 P CA 1.115 63.903 63.100 -0.520 0.000 0.766 314 P CB 0.451 31.505 31.700 -1.078 0.000 0.876 315 D N -1.015 119.154 120.400 -0.385 0.000 2.162 315 D HA -0.205 4.282 4.640 -0.256 0.000 0.203 315 D C 1.845 178.084 176.300 -0.102 0.000 0.967 315 D CA 4.269 58.132 54.000 -0.228 0.000 0.840 315 D CB -0.032 40.688 40.800 -0.134 0.000 0.972 315 D HN 0.322 8.436 8.370 -0.297 0.078 0.482 316 E N 0.307 120.464 120.200 -0.072 0.000 2.051 316 E HA -0.311 4.044 4.350 0.008 0.000 0.192 316 E C 2.461 179.089 176.600 0.046 0.000 0.991 316 E CA 3.202 59.599 56.400 -0.005 0.000 0.799 316 E CB -0.214 29.485 29.700 -0.002 0.000 0.748 316 E HN -0.748 7.556 8.360 -0.093 0.000 0.449 317 V N -0.511 119.424 119.914 0.035 0.000 2.261 317 V HA -0.416 3.858 4.120 0.257 0.000 0.246 317 V C 1.892 178.122 176.094 0.226 0.000 1.047 317 V CA 2.856 65.261 62.300 0.176 0.000 1.015 317 V CB -1.066 30.835 31.823 0.130 0.000 0.642 317 V HN -0.536 7.634 8.190 -0.032 0.000 0.446 318 A N -1.049 121.733 122.820 -0.063 0.000 1.986 318 A HA -0.357 3.600 4.320 -0.605 0.000 0.220 318 A C 1.979 179.662 177.584 0.164 0.000 1.171 318 A CA 2.895 54.845 52.037 -0.146 0.000 0.640 318 A CB -0.705 18.231 19.000 -0.106 0.000 0.811 318 A HN -0.229 7.835 8.150 -0.143 0.000 0.451 319 R N -2.286 118.297 120.500 0.138 0.000 2.073 319 R HA -0.320 4.091 4.340 0.117 0.000 0.234 319 R C 2.100 178.527 176.300 0.212 0.000 1.134 319 R CA 3.384 59.568 56.100 0.140 0.000 0.952 319 R CB -0.287 30.064 30.300 0.084 0.000 0.850 319 R HN -0.199 7.984 8.270 0.080 0.135 0.433 320 R N -1.284 119.378 120.500 0.270 0.000 2.154 320 R HA -0.281 4.121 4.340 0.102 0.000 0.248 320 R C 2.031 178.441 176.300 0.184 0.000 1.155 320 R CA 3.242 59.465 56.100 0.205 0.000 0.979 320 R CB -0.736 29.699 30.300 0.225 0.000 0.869 320 R HN -0.201 8.141 8.270 0.271 0.092 0.452 321 W N -1.375 119.907 121.300 -0.029 0.000 2.352 321 W HA -0.224 4.398 4.660 -0.064 0.000 0.322 321 W C 2.024 178.524 176.519 -0.031 0.000 1.208 321 W CA 1.918 59.241 57.345 -0.037 0.000 1.286 321 W CB -0.225 29.229 29.460 -0.010 0.000 1.167 321 W HN -0.350 8.210 8.180 0.893 0.155 0.469 322 G N -2.795 106.163 108.800 0.263 0.000 2.562 322 G HA2 -0.502 3.530 3.960 0.119 0.000 0.223 322 G HA3 -0.502 3.524 3.960 0.110 0.000 0.223 322 G C 0.611 175.550 174.900 0.065 0.000 1.102 322 G CA 2.222 47.399 45.100 0.128 0.000 0.742 322 G HN -0.367 8.119 8.290 0.327 0.000 0.587 323 E N 0.040 120.269 120.200 0.050 0.000 2.051 323 E HA -0.233 4.120 4.350 0.005 0.000 0.189 323 E C 1.888 178.456 176.600 -0.053 0.000 0.979 323 E CA 2.338 58.737 56.400 -0.003 0.000 0.803 323 E CB 0.182 29.877 29.700 -0.007 0.000 0.761 323 E HN -0.669 7.593 8.360 0.087 0.150 0.451 324 R N -1.833 118.599 120.500 -0.114 0.000 2.052 324 R HA -0.045 4.202 4.340 -0.156 0.000 0.224 324 R C 2.103 178.329 176.300 -0.123 0.000 1.165 324 R CA 1.471 57.462 56.100 -0.181 0.000 0.939 324 R CB -0.058 30.025 30.300 -0.362 0.000 0.834 324 R HN -0.324 7.799 8.270 -0.117 0.077 0.435 325 K N -3.118 117.217 120.400 -0.109 0.000 2.032 325 K HA -0.206 4.081 4.320 -0.055 0.000 0.209 325 K C 0.477 177.076 176.600 -0.002 0.000 1.048 325 K CA 1.830 58.097 56.287 -0.033 0.000 0.927 325 K CB 0.243 32.778 32.500 0.058 0.000 0.712 325 K HN -0.218 7.940 8.250 -0.153 0.000 0.441 326 S N -3.962 111.748 115.700 0.017 0.000 3.696 326 S HA -0.253 4.459 4.470 0.022 -0.228 0.302 326 S C -1.244 173.374 174.600 0.029 0.000 1.182 326 S CA 0.587 58.798 58.200 0.018 0.000 0.857 326 S CB -0.621 62.579 63.200 -0.000 0.000 0.960 326 S HN -0.528 7.712 8.310 0.032 0.090 0.559 327 K N 0.082 120.511 120.400 0.049 0.000 2.507 327 K HA 0.407 4.745 4.320 0.030 0.000 0.253 327 K C -1.325 175.304 176.600 0.048 0.000 0.969 327 K CA -3.502 52.811 56.287 0.044 0.000 0.908 327 K CB 1.446 33.975 32.500 0.048 0.000 1.127 327 K HN -0.242 8.050 8.250 0.070 0.000 0.437 328 P HA -0.013 4.430 4.420 0.038 0.000 0.225 328 P C -0.128 177.186 177.300 0.024 0.000 1.156 328 P CA 1.169 64.288 63.100 0.031 0.000 0.787 328 P CB 0.619 32.333 31.700 0.023 0.000 0.802 329 N N -1.979 116.733 118.700 0.020 0.000 2.258 329 N HA -0.199 4.547 4.740 0.009 0.000 0.187 329 N C -0.749 174.766 175.510 0.008 0.000 1.012 329 N CA 1.801 54.859 53.050 0.012 0.000 0.870 329 N CB 0.302 38.796 38.487 0.011 0.000 0.977 329 N HN 0.160 8.518 8.380 0.022 0.036 0.434 330 M N -6.304 113.305 119.600 0.015 0.000 2.569 330 M HA 0.244 4.717 4.480 -0.011 0.000 0.279 330 M C -2.515 173.791 176.300 0.011 0.000 1.253 330 M CA -0.708 54.591 55.300 -0.001 0.000 0.867 330 M CB 2.643 35.234 32.600 -0.014 0.000 1.727 330 M HN -0.754 7.512 8.290 0.028 0.041 0.467 331 N N -2.651 116.037 118.700 -0.020 0.000 2.919 331 N HA 0.004 4.761 4.740 0.029 0.000 0.263 331 N C -1.331 174.110 175.510 -0.116 0.000 0.913 331 N CA 0.955 53.996 53.050 -0.014 0.000 1.085 331 N CB 1.875 40.378 38.487 0.027 0.000 1.553 331 N HN 0.027 8.381 8.380 -0.043 0.000 0.932 332 Y N -2.371 117.794 120.300 -0.225 0.000 2.500 332 Y HA 0.039 4.300 4.550 -0.481 0.000 0.246 332 Y C -0.292 175.462 175.900 -0.244 0.000 1.146 332 Y CA 0.101 58.015 58.100 -0.309 0.000 1.230 332 Y CB 0.319 38.639 38.460 -0.233 0.000 1.214 332 Y HN -0.184 8.114 8.280 0.030 0.000 0.526 333 D N 1.252 121.455 120.400 -0.328 0.000 2.077 333 D HA -0.279 4.132 4.640 -0.382 0.000 0.193 333 D C 2.036 178.103 176.300 -0.388 0.000 0.989 333 D CA 4.554 58.351 54.000 -0.339 0.000 0.831 333 D CB -0.152 40.548 40.800 -0.167 0.000 0.979 333 D HN 0.131 8.339 8.370 -0.181 0.054 0.449 334 K N -1.293 118.936 120.400 -0.285 0.000 2.283 334 K HA -0.150 4.068 4.320 -0.170 0.000 0.202 334 K C 2.181 178.595 176.600 -0.309 0.000 1.048 334 K CA 2.380 58.536 56.287 -0.218 0.000 0.948 334 K CB -0.243 32.195 32.500 -0.102 0.000 0.742 334 K HN 0.027 8.139 8.250 -0.231 0.000 0.458 335 L N -0.900 120.010 121.223 -0.521 0.000 1.988 335 L HA -0.261 3.840 4.340 -0.398 0.000 0.207 335 L C 1.867 178.407 176.870 -0.549 0.000 1.071 335 L CA 2.925 57.431 54.840 -0.557 0.000 0.744 335 L CB -0.976 40.734 42.059 -0.581 0.000 0.893 335 L HN -0.350 7.395 8.230 -0.574 0.140 0.433 336 S N -1.072 114.043 115.700 -0.975 0.000 2.353 336 S HA -0.434 3.808 4.470 -0.381 0.000 0.222 336 S C 2.177 176.581 174.600 -0.327 0.000 1.035 336 S CA 3.190 61.016 58.200 -0.623 0.000 1.025 336 S CB -0.160 62.605 63.200 -0.726 0.000 0.902 336 S HN -0.231 7.160 8.310 -1.532 0.000 0.440 337 R N -0.219 120.106 120.500 -0.292 0.000 2.133 337 R HA -0.359 3.906 4.340 -0.124 0.000 0.247 337 R C 2.196 178.458 176.300 -0.063 0.000 1.151 337 R CA 2.977 58.993 56.100 -0.140 0.000 0.971 337 R CB -0.307 29.934 30.300 -0.098 0.000 0.866 337 R HN -0.594 7.450 8.270 -0.376 0.000 0.447 338 A N -0.826 121.946 122.820 -0.079 0.000 1.898 338 A HA -0.178 4.242 4.320 0.167 0.000 0.216 338 A C 2.209 179.774 177.584 -0.032 0.000 1.181 338 A CA 2.700 54.765 52.037 0.046 0.000 0.620 338 A CB -0.779 18.247 19.000 0.042 0.000 0.819 338 A HN -0.490 7.459 8.150 -0.160 0.106 0.442 339 L N -0.908 120.171 121.223 -0.241 0.000 2.021 339 L HA -0.464 3.576 4.340 -0.498 0.000 0.215 339 L C 2.133 178.379 176.870 -1.040 0.000 1.074 339 L CA 3.984 58.551 54.840 -0.454 0.000 0.760 339 L CB -0.515 41.438 42.059 -0.176 0.000 0.889 339 L HN -0.251 7.752 8.230 -0.230 0.089 0.433 340 R N -2.466 117.657 120.500 -0.629 0.000 2.073 340 R HA -0.429 3.411 4.340 -0.832 0.000 0.234 340 R C 2.564 178.613 176.300 -0.420 0.000 1.134 340 R CA 3.845 59.599 56.100 -0.576 0.000 0.952 340 R CB 0.021 30.213 30.300 -0.179 0.000 0.850 340 R HN -0.683 7.392 8.270 -0.325 0.000 0.433 341 Y N -0.579 119.570 120.300 -0.250 0.000 2.465 341 Y HA -0.355 4.120 4.550 -0.126 0.000 0.289 341 Y C 2.490 178.276 175.900 -0.190 0.000 1.150 341 Y CA 3.195 61.204 58.100 -0.152 0.000 1.293 341 Y CB -0.330 38.078 38.460 -0.088 0.000 0.977 341 Y HN -0.600 7.606 8.280 -0.030 0.055 0.556 342 Y N -0.541 119.588 120.300 -0.286 0.000 2.269 342 Y HA -0.406 4.049 4.550 -0.159 0.000 0.294 342 Y C 1.810 177.642 175.900 -0.114 0.000 1.120 342 Y CA 4.332 62.271 58.100 -0.269 0.000 1.159 342 Y CB -0.151 38.068 38.460 -0.403 0.000 1.024 342 Y HN -0.179 7.811 8.280 -0.154 0.197 0.532 343 Y N -2.547 117.832 120.300 0.130 0.000 2.256 343 Y HA -0.186 4.588 4.550 0.078 -0.177 0.288 343 Y C 2.925 178.843 175.900 0.030 0.000 1.155 343 Y CA -0.258 57.884 58.100 0.069 0.000 1.203 343 Y CB -1.479 37.015 38.460 0.057 0.000 0.980 343 Y HN -0.492 7.155 8.280 -0.930 0.075 0.530 344 D N -1.948 118.512 120.400 0.100 0.000 2.289 344 D HA 0.003 4.675 4.640 0.054 0.000 0.207 344 D C 0.828 177.143 176.300 0.026 0.000 0.966 344 D CA 2.148 56.169 54.000 0.034 0.000 0.868 344 D CB -0.362 40.399 40.800 -0.065 0.000 0.943 344 D HN -0.372 7.993 8.370 0.024 0.020 0.514 345 K N -2.820 117.580 120.400 -0.000 0.000 2.522 345 K HA -0.008 4.292 4.320 -0.033 0.000 0.194 345 K C -1.058 175.520 176.600 -0.037 0.000 1.026 345 K CA -0.205 56.045 56.287 -0.063 0.000 1.119 345 K CB -0.468 31.893 32.500 -0.230 0.000 0.856 345 K HN -0.739 7.337 8.250 -0.008 0.169 0.513 346 N N -4.331 114.391 118.700 0.037 0.000 2.681 346 N HA -0.377 4.445 4.740 0.136 0.000 0.250 346 N C -0.040 175.533 175.510 0.105 0.000 1.133 346 N CA 1.726 54.833 53.050 0.096 0.000 0.732 346 N CB -2.047 36.488 38.487 0.081 0.000 1.107 346 N HN -0.599 7.708 8.380 0.059 0.109 0.559 347 I N -5.029 115.549 120.570 0.013 0.000 2.480 347 I HA -0.284 3.907 4.170 0.035 0.000 0.251 347 I C -0.004 176.075 176.117 -0.062 0.000 1.124 347 I CA 2.346 63.590 61.300 -0.095 0.000 1.444 347 I CB 0.335 38.084 38.000 -0.419 0.000 1.098 347 I HN -0.370 7.776 8.210 -0.019 0.052 0.428 348 M N -6.862 112.813 119.600 0.124 0.000 2.196 348 M HA 0.348 5.069 4.480 0.369 -0.019 0.552 348 M C -1.687 174.809 176.300 0.326 0.000 2.201 348 M CA 0.228 55.705 55.300 0.295 0.000 0.593 348 M CB 2.048 34.836 32.600 0.312 0.000 4.174 348 M HN -0.847 7.553 8.290 0.182 0.000 0.472 349 T N -0.946 113.786 114.554 0.296 0.000 2.686 349 T HA 0.291 4.462 4.350 -0.298 0.000 0.308 349 T C -2.302 172.122 174.700 -0.460 0.000 1.667 349 T CA -0.424 61.581 62.100 -0.158 0.000 0.987 349 T CB 2.985 71.799 68.868 -0.090 0.000 1.652 349 T HN -0.174 8.330 8.240 0.440 0.000 0.496 350 K N 1.601 121.551 120.400 -0.750 0.000 2.508 350 K HA 0.376 4.813 4.320 -0.050 -0.147 0.260 350 K C -2.208 174.298 176.600 -0.157 0.000 0.949 350 K CA -1.738 54.319 56.287 -0.384 0.000 0.834 350 K CB 3.282 35.444 32.500 -0.564 0.000 1.365 350 K HN -0.006 7.800 8.250 -0.740 0.000 0.437 351 V N -0.551 119.378 119.914 0.024 0.000 2.737 351 V HA 0.304 4.447 4.120 0.038 0.000 0.298 351 V C -1.164 175.022 176.094 0.155 0.000 1.163 351 V CA -0.792 61.540 62.300 0.054 0.000 0.925 351 V CB 2.854 34.677 31.823 0.001 0.000 1.037 351 V HN 0.213 8.471 8.190 0.112 0.000 0.433 352 H N 8.886 127.987 119.070 0.053 0.000 2.563 352 H HA -0.018 4.755 4.556 0.109 -0.152 0.272 352 H C 1.672 177.015 175.328 0.026 0.000 1.005 352 H CA 1.631 57.721 56.048 0.070 0.000 1.171 352 H CB 0.347 30.154 29.762 0.075 0.000 1.351 352 H HN 0.572 8.995 8.280 0.237 0.000 0.602 353 G N -0.795 108.036 108.800 0.052 0.000 2.501 353 G HA2 -0.290 3.671 3.960 0.003 0.000 0.220 353 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.220 353 G C -0.366 174.497 174.900 -0.062 0.000 1.114 353 G CA 1.571 46.667 45.100 -0.007 0.000 0.757 353 G HN 0.625 8.875 8.290 0.077 0.086 0.559 354 K N -2.026 118.321 120.400 -0.088 0.000 2.788 354 K HA 0.195 4.436 4.320 -0.133 0.000 0.190 354 K C -1.688 174.796 176.600 -0.194 0.000 1.143 354 K CA -0.780 55.434 56.287 -0.122 0.000 1.099 354 K CB 0.322 32.778 32.500 -0.073 0.000 0.767 354 K HN -0.817 7.337 8.250 -0.059 0.062 0.466 355 R N -3.918 116.399 120.500 -0.305 0.000 4.134 355 R HA -0.509 3.382 4.340 -0.749 0.000 0.176 355 R C -0.092 176.232 176.300 0.040 0.000 0.242 355 R CA 1.640 57.475 56.100 -0.442 0.000 0.716 355 R CB -1.385 28.543 30.300 -0.621 0.000 1.039 355 R HN -0.140 7.787 8.270 -0.321 0.150 0.539 356 Y N -0.095 120.273 120.300 0.113 0.000 2.627 356 Y HA 0.045 4.733 4.550 0.231 0.000 0.339 356 Y C -0.407 175.660 175.900 0.279 0.000 1.137 356 Y CA -2.505 55.724 58.100 0.215 0.000 1.361 356 Y CB -1.889 36.699 38.460 0.213 0.000 1.180 356 Y HN -0.414 7.437 8.280 -0.715 0.000 0.512 357 A N 0.292 123.256 122.820 0.241 0.000 2.524 357 A HA -0.213 4.324 4.320 0.114 -0.148 0.271 357 A C -1.611 176.084 177.584 0.184 0.000 1.097 357 A CA 0.689 52.809 52.037 0.139 0.000 0.791 357 A CB -0.313 18.698 19.000 0.018 0.000 1.028 357 A HN -0.536 7.573 8.150 0.135 0.121 0.518 358 Y N -1.408 119.009 120.300 0.196 0.000 2.446 358 Y HA 0.448 5.061 4.550 0.042 -0.039 0.338 358 Y C -1.783 174.240 175.900 0.206 0.000 1.055 358 Y CA -2.629 55.584 58.100 0.188 0.000 1.101 358 Y CB 2.302 40.956 38.460 0.324 0.000 1.221 358 Y HN -0.742 7.514 8.280 -0.040 0.000 0.460 359 K N -0.355 120.123 120.400 0.130 0.000 2.312 359 K HA 0.236 4.366 4.320 -0.316 0.000 0.236 359 K C -1.842 174.891 176.600 0.222 0.000 1.079 359 K CA -2.615 53.606 56.287 -0.110 0.000 0.900 359 K CB 4.112 36.384 32.500 -0.380 0.000 1.297 359 K HN 0.039 8.323 8.250 0.149 0.056 0.498 360 F N -3.589 116.513 119.950 0.253 0.000 2.318 360 F HA 0.293 5.246 4.527 0.508 -0.121 0.356 360 F C -1.017 174.967 175.800 0.306 0.000 1.109 360 F CA -2.672 55.583 58.000 0.425 0.000 1.234 360 F CB -0.618 38.709 39.000 0.545 0.000 1.545 360 F HN -0.075 7.469 8.300 -1.260 0.000 0.534 361 D N 2.009 122.535 120.400 0.210 0.000 2.772 361 D HA -0.322 4.355 4.640 0.061 0.000 0.227 361 D C -0.614 175.899 176.300 0.355 0.000 1.114 361 D CA 1.845 55.952 54.000 0.177 0.000 0.832 361 D CB 0.824 41.725 40.800 0.168 0.000 1.154 361 D HN -0.160 8.193 8.370 0.220 0.149 0.514 362 F N 5.864 125.903 119.950 0.149 0.000 2.404 362 F HA -0.012 4.694 4.527 0.297 0.000 0.358 362 F C -1.011 174.903 175.800 0.191 0.000 1.120 362 F CA -0.172 57.955 58.000 0.212 0.000 1.144 362 F CB 0.467 39.574 39.000 0.177 0.000 1.133 362 F HN -0.002 8.473 8.300 0.291 0.000 0.495 363 H N 4.987 123.823 119.070 -0.389 0.000 1.804 363 H HA -0.017 4.129 4.556 -0.683 0.000 0.116 363 H C -0.564 174.631 175.328 -0.221 0.000 0.914 363 H CA 0.094 55.892 56.048 -0.417 0.000 0.419 363 H CB 1.466 31.123 29.762 -0.176 0.000 0.319 363 H HN 0.303 8.595 8.280 0.020 0.000 0.215 364 G N -0.841 107.990 108.800 0.050 0.000 4.867 364 G HA2 0.273 4.233 3.960 -0.000 0.000 0.258 364 G HA3 0.273 4.238 3.960 0.009 0.000 0.258 364 G C -0.875 174.105 174.900 0.134 0.000 0.999 364 G CA 0.442 45.565 45.100 0.038 0.000 0.797 364 G HN -0.034 8.335 8.290 0.131 0.000 0.505 365 I N -0.292 120.415 120.570 0.228 0.000 3.855 365 I HA -0.004 4.345 4.170 0.298 0.000 0.327 365 I C 0.600 176.873 176.117 0.261 0.000 1.359 365 I CA -0.813 60.675 61.300 0.313 0.000 1.142 365 I CB -0.015 38.260 38.000 0.458 0.000 1.041 365 I HN -0.249 8.097 8.210 0.227 0.000 0.403 366 A N 0.757 123.694 122.820 0.194 0.000 1.927 366 A HA -0.201 4.229 4.320 0.182 0.000 0.220 366 A C 0.725 178.395 177.584 0.143 0.000 1.185 366 A CA 2.314 54.446 52.037 0.159 0.000 0.639 366 A CB -0.271 18.793 19.000 0.107 0.000 0.820 366 A HN -0.003 8.148 8.150 0.158 0.094 0.451 367 Q N -5.824 114.061 119.800 0.142 0.000 2.052 367 Q HA 0.068 4.486 4.340 0.130 0.000 0.250 367 Q C -1.590 174.507 176.000 0.162 0.000 0.851 367 Q CA -0.492 55.390 55.803 0.131 0.000 1.029 367 Q CB 1.287 30.081 28.738 0.093 0.000 1.274 367 Q HN 0.071 8.419 8.270 0.144 0.009 0.411 368 A N -0.711 122.243 122.820 0.222 0.000 2.348 368 A HA 0.185 4.649 4.320 0.241 0.000 0.224 368 A C -0.165 177.698 177.584 0.465 0.000 1.227 368 A CA 0.348 52.563 52.037 0.297 0.000 0.885 368 A CB 0.721 19.883 19.000 0.270 0.000 0.933 368 A HN -0.471 7.708 8.150 0.236 0.113 0.506 369 L N -1.324 120.105 121.223 0.343 0.000 2.784 369 L HA 0.199 4.683 4.340 0.239 0.000 0.241 369 L C -1.327 175.587 176.870 0.074 0.000 1.352 369 L CA -0.696 54.282 54.840 0.232 0.000 0.911 369 L CB -0.168 42.029 42.059 0.229 0.000 1.227 369 L HN -0.056 8.268 8.230 0.264 0.064 0.501 370 Q N -0.345 119.505 119.800 0.084 0.000 2.274 370 Q HA 0.429 4.789 4.340 0.033 0.000 0.260 370 Q C -2.367 173.646 176.000 0.023 0.000 0.974 370 Q CA -3.909 51.924 55.803 0.050 0.000 0.876 370 Q CB 0.766 29.549 28.738 0.075 0.000 1.297 370 Q HN -0.514 7.842 8.270 0.144 0.000 0.446 371 P HA 0.082 4.488 4.420 -0.022 0.000 0.274 371 P C -0.518 176.882 177.300 0.168 0.000 1.256 371 P CA -0.556 62.576 63.100 0.054 0.000 0.795 371 P CB 1.154 32.898 31.700 0.072 0.000 1.038 372 H N -2.126 116.931 119.070 -0.022 0.000 2.895 372 H HA -0.019 4.582 4.556 0.075 0.000 0.371 372 H C -1.248 174.096 175.328 0.026 0.000 1.219 372 H CA -1.668 54.406 56.048 0.044 0.000 1.431 372 H CB -1.118 28.704 29.762 0.099 0.000 1.414 372 H HN -0.025 8.406 8.280 0.252 0.000 0.617 373 P HA 0.000 4.344 4.420 -0.127 0.000 0.216 373 P CA 0.000 62.962 63.100 -0.229 0.000 0.800 373 P CB 0.000 31.622 31.700 -0.129 0.000 0.726