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 2khi_1_A DATA FIRST_RESID 267 DATA SEQUENCE WVAIAKRYPE GTKLTGRVTN LTDYGCFVEI EEGVEGLVHV SEMDWTNKNI DATA SEQUENCE HPSKVVNVGD VVEVMVLDID EERRRISLGL KQCKANPWQQ FAETH 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 267 W HA 0.000 4.661 4.660 0.001 0.000 0.303 267 W C 0.000 176.521 176.519 0.003 0.000 1.175 267 W CA 0.000 57.347 57.345 0.003 0.000 1.226 267 W CB 0.000 29.462 29.460 0.003 0.000 1.126 268 V N 0.888 120.983 119.914 0.303 0.000 2.398 268 V HA 0.331 4.522 4.120 0.119 0.000 0.286 268 V C -0.172 175.996 176.094 0.123 0.000 1.026 268 V CA -0.336 62.058 62.300 0.156 0.000 0.868 268 V CB 0.972 32.865 31.823 0.116 0.000 0.982 268 V HN 0.055 8.484 8.190 0.398 0.000 0.443 269 A N 9.669 132.542 122.820 0.089 0.000 3.077 269 A HA 0.134 4.491 4.320 0.061 0.000 0.255 269 A C 0.892 178.502 177.584 0.043 0.000 1.728 269 A CA -0.233 51.842 52.037 0.063 0.000 1.383 269 A CB -1.943 17.094 19.000 0.061 0.000 1.097 269 A HN 0.674 8.874 8.150 0.084 0.000 0.634 270 I N -5.499 115.092 120.570 0.035 0.000 4.014 270 I HA -0.490 3.691 4.170 0.018 0.000 0.127 270 I C -1.350 174.779 176.117 0.020 0.000 0.414 270 I CA 1.956 63.268 61.300 0.021 0.000 1.230 270 I CB -1.317 36.689 38.000 0.010 0.000 1.086 270 I HN 0.047 8.202 8.210 0.042 0.080 0.197 271 A N 1.237 124.071 122.820 0.024 0.000 2.686 271 A HA 0.200 4.624 4.320 0.011 -0.098 0.299 271 A C -2.386 175.210 177.584 0.021 0.000 1.151 271 A CA 0.181 52.228 52.037 0.017 0.000 0.851 271 A CB 2.094 21.102 19.000 0.014 0.000 1.448 271 A HN -0.249 7.767 8.150 0.030 0.153 0.404 272 K N 1.950 122.357 120.400 0.012 0.000 2.498 272 K HA 0.209 4.545 4.320 0.027 0.000 0.254 272 K C -1.620 174.952 176.600 -0.046 0.000 0.933 272 K CA 0.059 56.354 56.287 0.012 0.000 0.806 272 K CB 2.708 35.234 32.500 0.044 0.000 1.301 272 K HN -0.134 8.162 8.250 0.007 -0.041 0.432 273 R N 2.861 123.283 120.500 -0.129 0.000 2.197 273 R HA 0.169 4.378 4.340 -0.218 0.000 0.188 273 R C -0.708 175.417 176.300 -0.292 0.000 1.015 273 R CA 1.018 56.925 56.100 -0.321 0.000 1.132 273 R CB 0.251 30.142 30.300 -0.681 0.000 1.134 273 R HN 0.407 8.627 8.270 -0.083 0.000 0.560 274 Y N -1.103 119.207 120.300 0.017 0.000 2.307 274 Y HA 0.298 4.857 4.550 0.014 0.000 0.324 274 Y C -1.078 174.832 175.900 0.017 0.000 1.238 274 Y CA -3.286 54.823 58.100 0.016 0.000 1.280 274 Y CB -0.978 37.493 38.460 0.018 0.000 1.248 274 Y HN -0.429 7.724 8.280 -0.212 0.000 0.508 275 P HA -0.047 4.418 4.420 0.075 0.000 0.218 275 P C -1.110 176.245 177.300 0.092 0.000 1.149 275 P CA 0.748 63.906 63.100 0.096 0.000 0.817 275 P CB 0.616 32.357 31.700 0.069 0.000 0.785 276 E N -4.305 115.956 120.200 0.103 0.000 7.514 276 E HA -0.361 4.028 4.350 0.066 0.000 0.281 276 E C -0.534 176.090 176.600 0.040 0.000 0.789 276 E CA 0.497 56.938 56.400 0.069 0.000 1.498 276 E CB -0.512 29.227 29.700 0.065 0.000 0.911 276 E HN -0.530 7.877 8.360 0.131 0.031 0.262 277 G N 5.112 113.923 108.800 0.019 0.000 2.141 277 G HA2 -0.357 3.608 3.960 0.008 0.000 0.231 277 G HA3 -0.357 3.614 3.960 0.018 0.000 0.231 277 G C -1.095 173.811 174.900 0.010 0.000 0.984 277 G CA 0.250 45.358 45.100 0.013 0.000 0.660 277 G HN 0.369 8.663 8.290 0.006 0.000 0.525 278 T N -0.808 113.749 114.554 0.005 0.000 2.795 278 T HA 0.297 4.651 4.350 0.007 0.000 0.282 278 T C -1.229 173.446 174.700 -0.042 0.000 0.980 278 T CA -1.087 61.013 62.100 -0.000 0.000 1.012 278 T CB 1.494 70.380 68.868 0.031 0.000 0.936 278 T HN -0.311 7.852 8.240 0.005 0.080 0.457 279 K N 5.067 125.447 120.400 -0.034 0.000 2.118 279 K HA 0.296 4.642 4.320 -0.063 -0.064 0.254 279 K C -1.633 174.931 176.600 -0.060 0.000 0.961 279 K CA -1.454 54.807 56.287 -0.044 0.000 0.876 279 K CB 2.339 34.831 32.500 -0.013 0.000 1.077 279 K HN 0.357 8.599 8.250 -0.014 0.000 0.440 280 L N -0.002 121.180 121.223 -0.069 0.000 2.257 280 L HA 0.560 4.869 4.340 -0.052 0.000 0.257 280 L C -0.946 175.908 176.870 -0.026 0.000 1.033 280 L CA -1.699 53.101 54.840 -0.067 0.000 0.835 280 L CB 3.590 45.578 42.059 -0.117 0.000 1.398 280 L HN 0.856 8.924 8.230 -0.058 0.127 0.429 281 T N 0.266 114.813 114.554 -0.012 0.000 2.861 281 T HA 0.285 4.716 4.350 0.009 -0.075 0.287 281 T C -1.125 173.581 174.700 0.010 0.000 1.003 281 T CA -0.669 61.435 62.100 0.007 0.000 0.977 281 T CB 1.492 70.370 68.868 0.017 0.000 0.996 281 T HN 0.080 8.310 8.240 -0.017 0.000 0.448 282 G N 2.996 111.807 108.800 0.019 0.000 2.727 282 G HA2 0.721 4.732 3.960 0.025 0.000 0.289 282 G HA3 0.721 4.694 3.960 0.021 0.000 0.289 282 G C -2.862 172.058 174.900 0.034 0.000 1.418 282 G CA -0.265 44.850 45.100 0.024 0.000 0.818 282 G HN -0.046 8.151 8.290 0.023 0.106 0.486 283 R N -1.435 119.084 120.500 0.031 0.000 2.494 283 R HA 0.693 5.216 4.340 0.047 -0.154 0.305 283 R C -0.528 175.785 176.300 0.020 0.000 0.959 283 R CA -1.525 54.593 56.100 0.030 0.000 0.864 283 R CB 3.839 34.145 30.300 0.011 0.000 1.159 283 R HN 0.592 8.772 8.270 0.026 0.106 0.446 284 V N 4.801 124.730 119.914 0.026 0.000 2.555 284 V HA -0.067 4.194 4.120 0.041 -0.116 0.286 284 V C -0.696 175.407 176.094 0.016 0.000 1.044 284 V CA 1.502 63.819 62.300 0.029 0.000 1.026 284 V CB 0.439 32.281 31.823 0.032 0.000 0.981 284 V HN 0.929 9.036 8.190 0.039 0.106 0.480 285 T N 9.284 123.863 114.554 0.042 0.000 3.075 285 T HA 0.126 4.477 4.350 0.001 0.000 0.251 285 T C -0.841 173.900 174.700 0.069 0.000 0.979 285 T CA 0.268 62.389 62.100 0.035 0.000 1.033 285 T CB 1.073 69.952 68.868 0.018 0.000 1.104 285 T HN 0.460 8.744 8.240 0.072 0.000 0.473 286 N N -0.138 118.645 118.700 0.139 0.000 2.697 286 N HA 0.249 5.036 4.740 0.078 0.000 0.272 286 N C -2.459 173.085 175.510 0.057 0.000 1.381 286 N CA -0.554 52.584 53.050 0.146 0.000 0.797 286 N CB 3.356 41.984 38.487 0.236 0.000 1.523 286 N HN -0.659 7.830 8.380 0.181 0.000 0.518 287 L N -0.629 120.589 121.223 -0.008 0.000 2.362 287 L HA 0.308 4.509 4.340 -0.231 0.000 0.271 287 L C -0.860 175.903 176.870 -0.180 0.000 1.002 287 L CA -0.705 54.056 54.840 -0.131 0.000 0.818 287 L CB 3.051 45.058 42.059 -0.087 0.000 1.298 287 L HN 0.315 8.563 8.230 0.031 0.000 0.420 288 T N 2.036 116.371 114.554 -0.365 0.000 2.919 288 T HA 0.314 4.561 4.350 -0.171 0.000 0.282 288 T C 1.176 175.737 174.700 -0.233 0.000 1.020 288 T CA -2.172 59.719 62.100 -0.348 0.000 0.994 288 T CB 1.284 69.782 68.868 -0.617 0.000 1.180 288 T HN 0.765 8.639 8.240 -0.412 0.119 0.566 289 D N 2.141 122.430 120.400 -0.186 0.000 2.221 289 D HA -0.140 4.501 4.640 0.002 0.000 0.204 289 D C -0.168 176.173 176.300 0.068 0.000 0.982 289 D CA 2.886 56.862 54.000 -0.039 0.000 0.857 289 D CB 0.104 40.935 40.800 0.051 0.000 0.934 289 D HN 0.536 8.786 8.370 -0.200 0.000 0.475 290 Y N -7.104 113.128 120.300 -0.112 0.000 2.994 290 Y HA 0.241 4.707 4.550 -0.140 0.000 0.245 290 Y C -1.823 173.957 175.900 -0.198 0.000 0.902 290 Y CA -1.868 56.148 58.100 -0.140 0.000 1.129 290 Y CB -0.573 37.819 38.460 -0.113 0.000 1.224 290 Y HN -0.696 7.235 8.280 -0.514 0.041 0.649 291 G N -1.654 106.966 108.800 -0.299 0.000 2.335 291 G HA2 0.233 4.067 3.960 -0.220 0.000 0.291 291 G HA3 0.233 4.047 3.960 -0.345 -0.061 0.291 291 G C -2.844 171.837 174.900 -0.365 0.000 1.261 291 G CA 0.793 45.707 45.100 -0.309 0.000 0.871 291 G HN -0.732 7.388 8.290 -0.284 0.000 0.491 292 C N -0.951 118.124 119.300 -0.374 0.000 2.898 292 C HA 0.479 4.701 4.460 -0.396 0.000 0.304 292 C C -2.281 172.455 174.990 -0.424 0.000 1.237 292 C CA -2.728 56.080 59.018 -0.351 0.000 1.529 292 C CB 2.344 29.990 27.740 -0.156 0.000 2.021 292 C HN 0.569 8.511 8.230 -0.301 0.108 0.474 293 F N 3.508 123.435 119.950 -0.037 0.000 2.443 293 F HA 0.586 5.233 4.527 -0.027 -0.137 0.335 293 F C -0.786 175.001 175.800 -0.022 0.000 1.104 293 F CA -1.548 56.434 58.000 -0.030 0.000 1.013 293 F CB 2.112 41.093 39.000 -0.032 0.000 1.136 293 F HN 0.905 8.990 8.300 -0.146 0.128 0.470 294 V N 1.777 121.804 119.914 0.188 0.000 2.495 294 V HA 0.303 4.584 4.120 0.075 -0.115 0.298 294 V C -1.827 174.315 176.094 0.080 0.000 1.031 294 V CA -1.292 61.066 62.300 0.095 0.000 0.871 294 V CB 3.599 35.457 31.823 0.059 0.000 0.988 294 V HN 1.017 9.233 8.190 0.244 0.121 0.432 295 E N 7.212 127.440 120.200 0.046 0.000 2.156 295 E HA 0.308 4.673 4.350 0.026 0.000 0.279 295 E C -0.465 176.148 176.600 0.021 0.000 0.965 295 E CA -1.760 54.655 56.400 0.025 0.000 0.789 295 E CB 2.113 31.816 29.700 0.004 0.000 1.098 295 E HN 1.024 9.287 8.360 0.039 0.120 0.397 296 I N 6.881 127.463 120.570 0.021 0.000 4.191 296 I HA 0.025 4.207 4.170 0.020 0.000 0.216 296 I C 1.163 177.295 176.117 0.025 0.000 0.999 296 I CA 0.175 61.488 61.300 0.023 0.000 1.478 296 I CB 0.251 38.266 38.000 0.025 0.000 1.351 296 I HN -0.005 8.219 8.210 0.023 0.000 0.429 297 E N -1.594 118.625 120.200 0.032 0.000 2.243 297 E HA 0.209 4.574 4.350 0.025 0.000 0.260 297 E C -1.074 175.539 176.600 0.021 0.000 0.985 297 E CA -2.038 54.380 56.400 0.030 0.000 0.858 297 E CB 2.013 31.737 29.700 0.041 0.000 1.210 297 E HN -0.191 8.193 8.360 0.039 0.000 0.411 298 E N -0.146 120.063 120.200 0.015 0.000 2.406 298 E HA -0.262 4.088 4.350 0.001 0.000 0.258 298 E C 1.012 177.617 176.600 0.007 0.000 1.043 298 E CA 1.363 57.767 56.400 0.006 0.000 0.929 298 E CB -0.190 29.512 29.700 0.003 0.000 0.969 298 E HN 0.351 8.720 8.360 0.016 0.000 0.462 299 G N 2.912 111.712 108.800 0.000 0.000 2.199 299 G HA2 -0.292 3.662 3.960 -0.010 0.000 0.254 299 G HA3 -0.292 3.669 3.960 0.001 0.000 0.254 299 G C -0.891 174.013 174.900 0.007 0.000 0.982 299 G CA -0.089 45.010 45.100 -0.001 0.000 0.632 299 G HN 0.439 8.726 8.290 -0.006 0.000 0.529 300 V N 2.929 122.854 119.914 0.018 0.000 2.350 300 V HA 0.210 4.354 4.120 0.040 0.000 0.285 300 V C -1.999 174.110 176.094 0.025 0.000 1.014 300 V CA -1.469 60.853 62.300 0.036 0.000 0.831 300 V CB -0.040 31.823 31.823 0.067 0.000 1.000 300 V HN -0.440 7.662 8.190 0.015 0.097 0.433 301 E N 5.451 125.661 120.200 0.018 0.000 2.393 301 E HA 0.499 4.864 4.350 0.024 0.000 0.273 301 E C -1.751 174.871 176.600 0.036 0.000 0.918 301 E CA -2.193 54.215 56.400 0.014 0.000 0.773 301 E CB 4.003 33.689 29.700 -0.024 0.000 1.275 301 E HN -0.441 7.930 8.360 0.017 0.000 0.451 302 G N -2.171 106.669 108.800 0.066 0.000 2.714 302 G HA2 0.834 4.997 3.960 0.097 0.000 0.292 302 G HA3 0.834 4.835 3.960 0.068 0.000 0.292 302 G C -3.003 172.020 174.900 0.205 0.000 1.308 302 G CA -1.841 43.319 45.100 0.100 0.000 0.964 302 G HN 0.871 9.094 8.290 0.066 0.107 0.484 303 L N -0.013 121.326 121.223 0.193 0.000 2.349 303 L HA 0.789 5.416 4.340 0.200 -0.167 0.278 303 L C -1.364 175.546 176.870 0.066 0.000 0.996 303 L CA -1.074 53.876 54.840 0.184 0.000 0.825 303 L CB 3.480 45.658 42.059 0.198 0.000 1.243 303 L HN -0.180 8.205 8.230 0.129 -0.077 0.412 304 V N 8.057 127.969 119.914 -0.003 0.000 2.389 304 V HA 0.076 4.325 4.120 0.044 -0.103 0.264 304 V C -1.218 174.874 176.094 -0.003 0.000 1.049 304 V CA -0.603 61.700 62.300 0.004 0.000 0.932 304 V CB -0.655 31.156 31.823 -0.020 0.000 1.011 304 V HN 1.105 9.139 8.190 -0.064 0.117 0.475 305 H N 10.145 129.200 119.070 -0.026 0.000 2.878 305 H HA 0.012 4.555 4.556 -0.021 0.000 0.290 305 H C 0.994 176.330 175.328 0.014 0.000 1.065 305 H CA -0.064 55.985 56.048 0.001 0.000 1.477 305 H CB 0.867 30.654 29.762 0.041 0.000 1.484 305 H HN 0.503 8.888 8.280 0.176 0.000 0.504 306 V N 9.336 129.087 119.914 -0.271 0.000 2.357 306 V HA -0.391 3.664 4.120 -0.108 0.000 0.257 306 V C 0.255 176.286 176.094 -0.105 0.000 1.082 306 V CA 3.443 65.635 62.300 -0.179 0.000 1.078 306 V CB -0.361 31.360 31.823 -0.171 0.000 0.663 306 V HN -0.015 7.992 8.190 -0.304 0.000 0.455 307 S N -2.712 112.912 115.700 -0.128 0.000 2.558 307 S HA -0.017 4.467 4.470 0.022 0.000 0.217 307 S C 0.424 175.105 174.600 0.134 0.000 0.975 307 S CA 0.627 58.848 58.200 0.035 0.000 0.912 307 S CB -0.313 62.932 63.200 0.075 0.000 0.776 307 S HN -0.249 7.785 8.310 -0.402 0.035 0.526 308 E N 3.395 123.698 120.200 0.172 0.000 2.975 308 E HA -0.063 4.377 4.350 0.149 0.000 0.301 308 E C -1.774 174.891 176.600 0.109 0.000 1.554 308 E CA -0.011 56.479 56.400 0.150 0.000 1.716 308 E CB -1.496 28.300 29.700 0.159 0.000 1.365 308 E HN -0.031 8.273 8.360 0.165 0.155 0.469 309 M N -0.572 119.096 119.600 0.113 0.000 1.456 309 M HA -0.058 4.502 4.480 0.133 0.000 0.179 309 M C -0.050 176.344 176.300 0.157 0.000 0.956 309 M CA 1.664 57.048 55.300 0.139 0.000 0.741 309 M CB 0.826 33.517 32.600 0.151 0.000 1.679 309 M HN 0.086 8.363 8.290 0.112 0.080 0.644 310 D N -0.509 119.974 120.400 0.139 0.000 3.136 310 D HA -0.329 4.371 4.640 0.100 0.000 0.223 310 D C -0.095 176.319 176.300 0.190 0.000 1.109 310 D CA 2.592 56.673 54.000 0.135 0.000 2.081 310 D CB -1.112 39.757 40.800 0.115 0.000 1.281 310 D HN 0.243 8.681 8.370 0.113 0.000 0.553 311 W N 3.241 124.551 121.300 0.016 0.000 1.524 311 W HA 0.027 4.694 4.660 0.012 0.000 0.483 311 W C -1.118 175.415 176.519 0.023 0.000 0.608 311 W CA 0.380 57.736 57.345 0.018 0.000 2.568 311 W CB -1.260 28.215 29.460 0.025 0.000 0.900 311 W HN -0.565 7.759 8.180 0.379 0.083 0.375 312 T N 2.449 117.011 114.554 0.012 0.000 3.032 312 T HA 0.181 4.426 4.350 -0.175 0.000 0.312 312 T C -1.095 173.579 174.700 -0.043 0.000 1.078 312 T CA -0.242 61.808 62.100 -0.083 0.000 1.028 312 T CB 2.195 71.022 68.868 -0.068 0.000 1.091 312 T HN -0.105 8.071 8.240 0.087 0.116 0.457 313 N N 3.578 122.238 118.700 -0.067 0.000 2.363 313 N HA -0.229 4.478 4.740 -0.054 0.000 0.202 313 N C 0.142 175.620 175.510 -0.054 0.000 1.661 313 N CA 3.011 56.032 53.050 -0.048 0.000 3.433 313 N CB -0.935 37.537 38.487 -0.025 0.000 1.416 313 N HN 0.511 8.830 8.380 -0.102 0.000 1.054 314 K N 1.791 122.169 120.400 -0.036 0.000 2.446 314 K HA 0.034 4.331 4.320 -0.038 0.000 0.203 314 K C -0.584 175.980 176.600 -0.061 0.000 1.027 314 K CA -0.147 56.124 56.287 -0.026 0.000 1.166 314 K CB -0.153 32.361 32.500 0.023 0.000 0.869 314 K HN 0.033 8.275 8.250 -0.013 0.000 0.504 315 N N -2.898 115.704 118.700 -0.164 0.000 2.353 315 N HA -0.042 4.502 4.740 -0.327 0.000 0.185 315 N C 0.713 175.969 175.510 -0.423 0.000 1.098 315 N CA 0.487 53.330 53.050 -0.345 0.000 0.872 315 N CB 0.464 38.652 38.487 -0.498 0.000 0.970 315 N HN -0.171 8.097 8.380 -0.148 0.024 0.467 316 I N -4.538 115.858 120.570 -0.291 0.000 4.300 316 I HA -0.496 3.571 4.170 -0.172 0.000 0.079 316 I C -0.866 175.125 176.117 -0.209 0.000 0.562 316 I CA 2.578 63.712 61.300 -0.277 0.000 1.126 316 I CB -1.221 36.568 38.000 -0.353 0.000 1.002 316 I HN -0.388 7.641 8.210 -0.195 0.064 0.174 317 H N 1.409 120.396 119.070 -0.138 0.000 3.001 317 H HA 0.083 4.573 4.556 -0.110 0.000 0.334 317 H C -0.449 174.805 175.328 -0.124 0.000 1.034 317 H CA -0.703 55.262 56.048 -0.138 0.000 1.420 317 H CB -0.528 29.122 29.762 -0.186 0.000 1.405 317 H HN -0.274 7.547 8.280 -0.564 0.121 0.593 318 P HA -0.064 4.337 4.420 -0.032 0.000 0.301 318 P C -1.320 175.954 177.300 -0.043 0.000 1.560 318 P CA 0.711 63.797 63.100 -0.025 0.000 0.784 318 P CB -1.656 30.022 31.700 -0.036 0.000 1.715 319 S N -2.634 113.038 115.700 -0.046 0.000 3.305 319 S HA -0.376 4.042 4.470 -0.087 0.000 0.279 319 S C -1.019 173.523 174.600 -0.097 0.000 1.292 319 S CA 1.201 59.358 58.200 -0.072 0.000 0.914 319 S CB -0.800 62.363 63.200 -0.062 0.000 1.125 319 S HN 0.395 8.536 8.310 -0.026 0.153 0.668 320 K N -3.104 117.219 120.400 -0.129 0.000 3.339 320 K HA -0.234 3.841 4.320 -0.409 0.000 0.299 320 K C -1.447 175.050 176.600 -0.172 0.000 1.270 320 K CA 1.071 57.205 56.287 -0.255 0.000 0.875 320 K CB -1.449 30.863 32.500 -0.314 0.000 1.298 320 K HN 0.238 8.412 8.250 -0.063 0.039 0.485 321 V N -8.158 111.690 119.914 -0.110 0.000 6.671 321 V HA -0.423 3.764 4.120 -0.074 -0.112 0.348 321 V C -0.877 175.186 176.094 -0.053 0.000 0.440 321 V CA 0.626 62.877 62.300 -0.082 0.000 0.807 321 V CB -2.398 29.369 31.823 -0.093 0.000 0.610 321 V HN -0.147 7.886 8.190 -0.094 0.102 0.809 322 V N 5.150 125.038 119.914 -0.044 0.000 2.339 322 V HA -0.101 4.319 4.120 0.004 -0.298 0.261 322 V C -1.547 174.535 176.094 -0.021 0.000 1.058 322 V CA 0.149 62.437 62.300 -0.020 0.000 0.897 322 V CB -0.127 31.682 31.823 -0.023 0.000 1.052 322 V HN -0.416 7.743 8.190 -0.053 0.000 0.480 323 N N 7.071 125.770 118.700 -0.001 0.000 2.432 323 N HA 0.176 4.902 4.740 -0.023 0.000 0.292 323 N C -1.236 174.306 175.510 0.052 0.000 1.193 323 N CA -1.801 51.246 53.050 -0.005 0.000 0.878 323 N CB 2.586 41.034 38.487 -0.065 0.000 1.252 323 N HN -0.331 8.150 8.380 0.029 -0.084 0.520 324 V N 0.171 120.115 119.914 0.050 0.000 2.485 324 V HA -0.592 3.671 4.120 0.040 -0.119 0.287 324 V C 1.247 177.420 176.094 0.131 0.000 1.022 324 V CA 2.440 64.777 62.300 0.062 0.000 1.067 324 V CB -0.543 31.305 31.823 0.042 0.000 0.967 324 V HN 0.204 8.406 8.190 0.020 0.000 0.479 325 G N 7.593 116.409 108.800 0.026 0.000 2.141 325 G HA2 -0.380 3.451 3.960 -0.290 0.000 0.231 325 G HA3 -0.380 3.413 3.960 -0.279 0.000 0.231 325 G C -1.190 173.722 174.900 0.019 0.000 0.984 325 G CA -0.369 44.635 45.100 -0.161 0.000 0.660 325 G HN 1.110 9.278 8.290 -0.004 0.119 0.525 326 D N -0.863 119.649 120.400 0.187 0.000 2.225 326 D HA 0.367 5.430 4.640 0.376 -0.197 0.249 326 D C -1.617 174.774 176.300 0.151 0.000 1.052 326 D CA -1.420 52.729 54.000 0.249 0.000 0.909 326 D CB 2.553 43.480 40.800 0.212 0.000 1.186 326 D HN -0.675 7.777 8.370 0.136 0.000 0.431 327 V N 1.134 121.145 119.914 0.162 0.000 2.427 327 V HA 0.508 4.815 4.120 0.088 -0.134 0.286 327 V C -1.749 174.393 176.094 0.079 0.000 1.034 327 V CA -1.448 60.918 62.300 0.109 0.000 0.893 327 V CB 1.670 33.561 31.823 0.114 0.000 0.982 327 V HN -0.332 7.977 8.190 0.199 0.000 0.452 328 V N 6.493 126.441 119.914 0.057 0.000 3.119 328 V HA 0.430 4.575 4.120 0.042 0.000 0.311 328 V C -2.182 173.934 176.094 0.035 0.000 1.259 328 V CA -2.420 59.905 62.300 0.042 0.000 1.067 328 V CB 3.074 34.918 31.823 0.034 0.000 1.123 328 V HN 0.952 9.175 8.190 0.055 0.000 0.463 329 E N 0.325 120.543 120.200 0.031 0.000 2.288 329 E HA 0.661 5.164 4.350 0.018 -0.142 0.268 329 E C -1.632 174.981 176.600 0.022 0.000 0.885 329 E CA -1.725 54.690 56.400 0.025 0.000 0.767 329 E CB 3.253 32.972 29.700 0.032 0.000 1.220 329 E HN 0.077 8.457 8.360 0.033 0.000 0.427 330 V N -0.749 119.170 119.914 0.008 0.000 3.188 330 V HA 0.443 4.621 4.120 0.018 -0.047 0.305 330 V C -2.792 173.295 176.094 -0.011 0.000 1.232 330 V CA -2.281 60.022 62.300 0.005 0.000 1.043 330 V CB 3.736 35.559 31.823 0.000 0.000 1.068 330 V HN 1.044 9.115 8.190 -0.002 0.118 0.439 331 M N 1.059 120.654 119.600 -0.008 0.000 2.395 331 M HA 0.255 4.710 4.480 -0.042 0.000 0.307 331 M C -1.863 174.416 176.300 -0.035 0.000 1.091 331 M CA -1.412 53.875 55.300 -0.022 0.000 0.919 331 M CB 3.632 36.234 32.600 0.002 0.000 1.662 331 M HN 0.147 8.407 8.290 0.007 0.034 0.440 332 V N 6.630 126.501 119.914 -0.072 0.000 2.572 332 V HA -0.175 3.899 4.120 -0.077 0.000 0.291 332 V C -1.321 174.760 176.094 -0.022 0.000 1.039 332 V CA 1.723 63.972 62.300 -0.084 0.000 1.055 332 V CB -0.299 31.417 31.823 -0.179 0.000 0.969 332 V HN 0.766 8.792 8.190 -0.086 0.112 0.482 333 L N 5.416 126.638 121.223 -0.002 0.000 2.876 333 L HA 0.430 4.945 4.340 0.016 -0.165 0.227 333 L C 0.987 177.878 176.870 0.035 0.000 2.036 333 L CA -2.445 52.403 54.840 0.013 0.000 2.532 333 L CB 0.974 43.033 42.059 -0.001 0.000 2.567 333 L HN 0.654 8.747 8.230 0.002 0.138 0.601 334 D N 0.429 120.852 120.400 0.037 0.000 2.389 334 D HA -0.134 4.538 4.640 0.054 0.000 0.263 334 D C -0.672 175.669 176.300 0.070 0.000 1.255 334 D CA 1.213 55.243 54.000 0.051 0.000 0.914 334 D CB 0.407 41.231 40.800 0.040 0.000 1.116 334 D HN 0.010 8.395 8.370 0.025 0.000 0.502 335 I N 4.707 125.329 120.570 0.087 0.000 2.392 335 I HA 0.368 4.871 4.170 0.108 -0.268 0.295 335 I C -1.014 175.144 176.117 0.069 0.000 0.985 335 I CA -1.700 59.662 61.300 0.104 0.000 1.221 335 I CB 1.783 39.887 38.000 0.173 0.000 1.366 335 I HN -0.120 8.141 8.210 0.085 0.000 0.467 336 D N 7.793 128.228 120.400 0.058 0.000 2.402 336 D HA 0.382 5.042 4.640 0.034 0.000 0.252 336 D C -0.206 176.113 176.300 0.031 0.000 1.294 336 D CA -0.812 53.211 54.000 0.038 0.000 0.948 336 D CB 2.259 43.077 40.800 0.031 0.000 1.202 336 D HN 0.376 8.786 8.370 0.067 0.000 0.561 337 E N 3.495 123.707 120.200 0.020 0.000 2.333 337 E HA -0.285 4.072 4.350 0.011 0.000 0.198 337 E C 0.325 176.927 176.600 0.004 0.000 1.007 337 E CA 2.903 59.307 56.400 0.006 0.000 0.845 337 E CB -0.306 29.387 29.700 -0.012 0.000 0.766 337 E HN 0.474 8.845 8.360 0.019 0.000 0.507 338 E N -2.570 117.634 120.200 0.007 0.000 2.158 338 E HA -0.170 4.181 4.350 0.001 0.000 0.191 338 E C 0.612 177.214 176.600 0.004 0.000 0.982 338 E CA 1.654 58.057 56.400 0.004 0.000 0.823 338 E CB -0.028 29.675 29.700 0.006 0.000 0.766 338 E HN 0.043 8.330 8.360 0.010 0.079 0.468 339 R N -3.270 117.234 120.500 0.007 0.000 2.221 339 R HA 0.079 4.418 4.340 -0.002 0.000 0.195 339 R C -0.248 176.053 176.300 0.002 0.000 0.956 339 R CA 0.274 56.376 56.100 0.003 0.000 1.064 339 R CB 1.687 31.990 30.300 0.006 0.000 1.049 339 R HN -0.537 7.612 8.270 0.012 0.128 0.534 340 R N -5.538 114.970 120.500 0.013 0.000 3.223 340 R HA -0.428 3.989 4.340 0.034 -0.057 0.262 340 R C -2.185 174.130 176.300 0.026 0.000 1.052 340 R CA 0.613 56.725 56.100 0.021 0.000 0.700 340 R CB -2.933 27.375 30.300 0.014 0.000 1.217 340 R HN 0.279 8.559 8.270 0.017 0.000 0.408 341 R N -3.345 117.177 120.500 0.036 0.000 2.480 341 R HA 0.778 5.299 4.340 0.036 -0.159 0.306 341 R C -1.929 174.414 176.300 0.071 0.000 0.958 341 R CA -2.021 54.104 56.100 0.042 0.000 0.861 341 R CB 2.523 32.838 30.300 0.026 0.000 1.171 341 R HN -0.820 7.474 8.270 0.040 0.000 0.445 342 I N 3.115 123.735 120.570 0.083 0.000 2.433 342 I HA 0.255 4.605 4.170 0.110 -0.114 0.292 342 I C -1.986 174.168 176.117 0.061 0.000 1.001 342 I CA -2.882 58.475 61.300 0.095 0.000 1.119 342 I CB 1.913 39.972 38.000 0.098 0.000 1.289 342 I HN -0.141 8.111 8.210 0.070 0.000 0.438 343 S N 5.586 121.317 115.700 0.053 0.000 2.543 343 S HA 0.267 4.785 4.470 0.080 0.000 0.299 343 S C -1.200 173.422 174.600 0.036 0.000 1.125 343 S CA -2.124 56.111 58.200 0.059 0.000 1.098 343 S CB -0.812 62.425 63.200 0.060 0.000 1.063 343 S HN -0.141 8.075 8.310 0.055 0.127 0.493 344 L N 2.300 123.539 121.223 0.027 0.000 2.309 344 L HA 0.892 5.415 4.340 -0.009 -0.189 0.282 344 L C -0.534 176.351 176.870 0.025 0.000 1.036 344 L CA -2.462 52.378 54.840 0.000 0.000 0.806 344 L CB 0.923 42.953 42.059 -0.049 0.000 1.220 344 L HN -0.435 7.819 8.230 0.040 0.000 0.429 345 G N 1.748 110.564 108.800 0.028 0.000 2.733 345 G HA2 0.253 4.235 3.960 0.037 0.000 0.289 345 G HA3 0.253 4.256 3.960 0.072 0.000 0.289 345 G C -2.848 172.078 174.900 0.043 0.000 1.473 345 G CA 0.133 45.260 45.100 0.046 0.000 1.123 345 G HN 0.639 8.837 8.290 0.017 0.102 0.544 346 L N 3.263 124.509 121.223 0.040 0.000 3.944 346 L HA 0.423 4.796 4.340 0.056 0.000 0.198 346 L C -1.291 175.609 176.870 0.051 0.000 1.162 346 L CA -0.650 54.218 54.840 0.047 0.000 1.054 346 L CB 2.820 44.905 42.059 0.043 0.000 1.673 346 L HN 0.050 8.300 8.230 0.033 0.000 0.737 347 K N -3.710 116.714 120.400 0.040 0.000 3.227 347 K HA -0.303 4.029 4.320 0.020 0.000 0.258 347 K C -0.399 176.217 176.600 0.027 0.000 1.364 347 K CA 0.575 56.878 56.287 0.026 0.000 0.792 347 K CB -1.729 30.776 32.500 0.009 0.000 1.879 347 K HN 0.392 8.555 8.250 0.036 0.108 0.527 348 Q N -1.119 118.711 119.800 0.050 0.000 2.046 348 Q HA -0.196 4.187 4.340 0.072 0.000 0.200 348 Q C -0.381 175.632 176.000 0.022 0.000 0.975 348 Q CA 2.625 58.464 55.803 0.061 0.000 0.836 348 Q CB 1.064 29.858 28.738 0.093 0.000 0.896 348 Q HN 0.333 8.637 8.270 0.057 0.000 0.428 349 C N -7.850 111.466 119.300 0.027 0.000 0.168 349 C HA -0.215 4.354 4.460 0.035 -0.088 0.017 349 C C -1.359 173.651 174.990 0.035 0.000 0.171 349 C CA -0.224 58.809 59.018 0.026 0.000 0.499 349 C CB -0.126 27.620 27.740 0.010 0.000 3.212 349 C HN -0.464 7.788 8.230 0.036 0.000 1.118 350 K N 1.464 121.890 120.400 0.043 0.000 2.090 350 K HA 0.166 4.510 4.320 0.040 0.000 0.249 350 K C -0.591 176.032 176.600 0.039 0.000 0.995 350 K CA -1.605 54.709 56.287 0.044 0.000 0.914 350 K CB 1.202 33.735 32.500 0.055 0.000 1.057 350 K HN 0.060 8.342 8.250 0.053 0.000 0.462 351 A N 2.642 125.482 122.820 0.034 0.000 2.506 351 A HA 0.063 4.399 4.320 0.027 0.000 0.320 351 A C -0.657 176.946 177.584 0.031 0.000 1.424 351 A CA 0.081 52.136 52.037 0.029 0.000 1.044 351 A CB -1.226 17.788 19.000 0.023 0.000 1.140 351 A HN 0.285 8.455 8.150 0.032 0.000 0.538 352 N N 3.599 122.325 118.700 0.043 0.000 3.246 352 N HA -0.107 4.675 4.740 0.070 0.000 0.254 352 N C -1.804 173.756 175.510 0.083 0.000 1.080 352 N CA -0.221 52.863 53.050 0.056 0.000 0.670 352 N CB -0.003 38.501 38.487 0.028 0.000 1.082 352 N HN 0.251 8.657 8.380 0.044 0.000 0.581 353 P HA 0.031 4.530 4.420 0.131 0.000 0.231 353 P C -1.157 176.318 177.300 0.291 0.000 1.168 353 P CA 0.478 63.678 63.100 0.168 0.000 0.779 353 P CB 0.609 32.395 31.700 0.144 0.000 0.844 354 W N -1.639 119.710 121.300 0.082 0.000 2.573 354 W HA 0.298 5.141 4.660 0.305 0.000 0.326 354 W C -2.611 173.895 176.519 -0.021 0.000 1.049 354 W CA -0.787 56.634 57.345 0.127 0.000 1.220 354 W CB 2.106 31.627 29.460 0.101 0.000 1.373 354 W HN -0.601 7.739 8.180 0.339 0.043 0.507 355 Q N 2.206 121.600 119.800 -0.678 0.000 2.687 355 Q HA 0.181 4.282 4.340 -0.398 0.000 0.305 355 Q C -1.597 173.793 176.000 -1.017 0.000 1.006 355 Q CA -1.658 53.697 55.803 -0.746 0.000 0.763 355 Q CB 1.896 30.185 28.738 -0.747 0.000 1.506 355 Q HN -0.290 7.368 8.270 -1.020 0.000 0.459 356 Q N 2.021 121.448 119.800 -0.622 0.000 3.159 356 Q HA -0.014 4.142 4.340 -0.306 0.000 0.280 356 Q C -0.340 175.458 176.000 -0.336 0.000 1.403 356 Q CA -0.787 54.787 55.803 -0.381 0.000 0.957 356 Q CB -1.096 27.536 28.738 -0.177 0.000 1.729 356 Q HN 0.328 8.319 8.270 -0.465 0.000 0.551 357 F N 3.756 123.528 119.950 -0.297 0.000 2.624 357 F HA -0.184 4.235 4.527 -0.180 0.000 0.352 357 F C -0.402 175.321 175.800 -0.128 0.000 1.275 357 F CA 0.554 58.417 58.000 -0.228 0.000 1.220 357 F CB -1.924 36.882 39.000 -0.324 0.000 1.674 357 F HN -0.280 7.618 8.300 -0.571 0.059 0.683 358 A N 2.121 124.980 122.820 0.065 0.000 2.414 358 A HA 0.185 4.506 4.320 0.001 0.000 0.306 358 A C -1.932 175.576 177.584 -0.126 0.000 1.054 358 A CA -0.689 51.358 52.037 0.015 0.000 0.724 358 A CB 2.344 21.397 19.000 0.088 0.000 1.267 358 A HN -0.420 7.722 8.150 0.042 0.034 0.418 359 E N 0.383 120.412 120.200 -0.286 0.000 2.313 359 E HA 0.144 4.042 4.350 -0.753 0.000 0.280 359 E C -1.815 174.542 176.600 -0.405 0.000 0.898 359 E CA 0.380 56.522 56.400 -0.430 0.000 0.803 359 E CB 0.834 30.433 29.700 -0.168 0.000 1.286 359 E HN 0.131 8.373 8.360 -0.197 0.000 0.401 360 T N 3.799 118.008 114.554 -0.575 0.000 4.187 360 T HA 0.040 4.301 4.350 -0.147 0.000 0.153 360 T C -1.275 173.338 174.700 -0.144 0.000 0.531 360 T CA 0.437 62.392 62.100 -0.241 0.000 0.943 360 T CB -0.213 68.584 68.868 -0.118 0.000 1.243 360 T HN 0.177 7.764 8.240 -1.088 0.000 0.508 361 H N 0.000 119.068 119.070 -0.003 0.000 2.539 361 H HA 0.000 4.553 4.556 -0.004 0.000 0.296 361 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 361 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 361 H HN 0.000 8.387 8.280 -0.093 -0.162 0.496