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 1hj7_1_A DATA FIRST_RESID 293 DATA SEQUENCE GTNEcLDNNG GcSHVcNDLK IGYEcLcPDG FQLVAQRRcE DIDEcQDPDT DATA SEQUENCE cSQLcVNLEG GYKcQcEEGF QLDPHTKAcK 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 293 G HA2 0.000 nan 3.960 nan 0.000 0.244 293 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 293 G C 0.000 174.899 174.900 -0.001 0.000 0.946 293 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 294 T N -0.443 114.108 114.554 -0.004 0.000 4.099 294 T HA -0.049 4.301 4.350 0.000 0.000 0.216 294 T C -1.735 172.955 174.700 -0.017 0.000 0.945 294 T CA -0.532 61.567 62.100 -0.001 0.000 1.581 294 T CB 0.113 68.988 68.868 0.013 0.000 0.752 294 T HN -0.367 7.869 8.240 -0.007 0.000 0.623 295 N N 2.542 121.222 118.700 -0.034 0.000 2.602 295 N HA 0.125 4.829 4.740 -0.061 0.000 0.238 295 N C -0.048 175.394 175.510 -0.113 0.000 1.084 295 N CA -0.442 52.570 53.050 -0.063 0.000 0.952 295 N CB -0.354 38.101 38.487 -0.053 0.000 1.244 295 N HN -0.174 8.189 8.380 -0.029 0.000 0.512 296 E N 1.391 121.483 120.200 -0.179 0.000 2.465 296 E HA 0.055 4.253 4.350 -0.254 0.000 0.191 296 E C -0.722 175.556 176.600 -0.538 0.000 1.053 296 E CA 0.898 57.075 56.400 -0.372 0.000 0.869 296 E CB 0.117 29.517 29.700 -0.499 0.000 0.977 296 E HN -0.446 8.022 8.360 -0.142 -0.193 0.483 297 c N -4.564 113.844 118.600 -0.321 0.000 3.364 297 c HA 0.193 4.574 4.570 -0.316 0.000 0.340 297 c C -0.448 173.555 174.090 -0.145 0.000 1.336 297 c CA 0.874 57.053 56.329 -0.251 0.000 1.778 297 c CB -0.105 42.303 42.510 -0.169 0.000 2.398 297 c HN 0.290 8.303 8.230 -0.221 0.084 0.667 298 L N -2.446 118.706 121.223 -0.119 0.000 2.700 298 L HA 0.142 4.443 4.340 -0.066 0.000 0.234 298 L C -1.575 175.252 176.870 -0.071 0.000 1.156 298 L CA -0.162 54.632 54.840 -0.076 0.000 0.946 298 L CB -0.426 41.599 42.059 -0.057 0.000 1.216 298 L HN -0.111 8.042 8.230 -0.130 0.000 0.493 299 D N -1.858 118.486 120.400 -0.092 0.000 2.855 299 D HA 0.204 4.813 4.640 -0.052 0.000 0.241 299 D C -0.462 175.793 176.300 -0.075 0.000 1.277 299 D CA -0.375 53.583 54.000 -0.070 0.000 0.918 299 D CB 2.985 43.747 40.800 -0.063 0.000 1.462 299 D HN -0.551 7.654 8.370 -0.130 0.087 0.559 300 N N 3.628 122.298 118.700 -0.049 0.000 2.857 300 N HA -0.482 4.243 4.740 -0.025 0.000 0.242 300 N C -0.592 174.889 175.510 -0.049 0.000 0.983 300 N CA 1.048 54.076 53.050 -0.037 0.000 0.934 300 N CB -0.551 37.922 38.487 -0.024 0.000 1.115 300 N HN 0.658 9.014 8.380 -0.040 0.000 0.593 301 N N -4.098 114.556 118.700 -0.077 0.000 2.782 301 N HA -0.407 4.444 4.740 -0.100 -0.172 0.251 301 N C 0.447 175.885 175.510 -0.120 0.000 1.101 301 N CA 0.919 53.918 53.050 -0.086 0.000 0.764 301 N CB -0.457 38.005 38.487 -0.042 0.000 1.122 301 N HN 0.042 8.236 8.380 -0.084 0.135 0.561 302 G N -4.783 103.898 108.800 -0.198 0.000 2.356 302 G HA2 -0.466 3.069 3.960 -0.794 0.000 0.296 302 G HA3 -0.466 3.320 3.960 -0.239 0.030 0.296 302 G C 0.571 175.566 174.900 0.158 0.000 1.022 302 G CA 0.841 45.780 45.100 -0.267 0.000 0.961 302 G HN -0.040 8.103 8.290 -0.185 0.036 0.510 303 G N -2.500 106.349 108.800 0.082 0.000 2.249 303 G HA2 -0.519 3.503 3.960 0.105 0.000 0.269 303 G HA3 -0.519 3.462 3.960 0.036 0.000 0.269 303 G C -0.200 174.728 174.900 0.047 0.000 0.979 303 G CA 0.822 45.967 45.100 0.075 0.000 0.644 303 G HN -0.468 7.830 8.290 0.025 0.006 0.546 304 c N -1.881 116.755 118.600 0.059 0.000 2.605 304 c HA -0.074 4.482 4.570 -0.023 0.000 0.404 304 c C 0.635 174.695 174.090 -0.051 0.000 1.284 304 c CA -0.859 55.473 56.329 0.004 0.000 2.199 304 c CB 0.753 43.290 42.510 0.045 0.000 2.647 304 c HN -0.179 7.849 8.230 0.075 0.247 0.604 305 S N 4.256 119.868 115.700 -0.147 0.000 2.492 305 S HA 0.065 4.513 4.470 -0.036 0.000 0.218 305 S C -0.109 174.523 174.600 0.054 0.000 1.016 305 S CA 1.308 59.446 58.200 -0.104 0.000 0.916 305 S CB 0.532 63.609 63.200 -0.204 0.000 0.791 305 S HN 0.685 8.841 8.310 -0.255 0.000 0.513 306 H N 0.383 119.411 119.070 -0.071 0.000 4.983 306 H HA 0.110 4.607 4.556 -0.099 0.000 0.113 306 H C -0.639 174.655 175.328 -0.057 0.000 1.343 306 H CA -0.175 55.817 56.048 -0.094 0.000 0.892 306 H CB 1.376 31.041 29.762 -0.162 0.000 1.645 306 H HN -0.705 7.465 8.280 -0.184 0.000 0.259 307 V N -1.187 118.798 119.914 0.118 0.000 2.427 307 V HA 0.103 4.244 4.120 0.036 0.000 0.286 307 V C -2.056 174.068 176.094 0.050 0.000 1.034 307 V CA -0.652 61.681 62.300 0.056 0.000 0.893 307 V CB 1.495 33.349 31.823 0.050 0.000 0.982 307 V HN -0.256 8.031 8.190 0.162 0.000 0.452 308 c N 8.280 126.895 118.600 0.026 0.000 2.281 308 c HA 0.251 4.885 4.570 0.106 0.000 0.325 308 c C -1.164 172.946 174.090 0.034 0.000 1.282 308 c CA -1.630 54.719 56.329 0.034 0.000 1.640 308 c CB 0.339 42.802 42.510 -0.078 0.000 2.288 308 c HN 0.524 8.758 8.230 0.006 0.000 0.507 309 N N 8.749 127.510 118.700 0.102 0.000 2.527 309 N HA 0.107 4.874 4.740 0.044 0.000 0.236 309 N C -1.209 174.369 175.510 0.114 0.000 0.999 309 N CA -1.192 51.907 53.050 0.082 0.000 0.935 309 N CB 1.171 39.707 38.487 0.081 0.000 1.132 309 N HN 0.167 8.645 8.380 0.163 0.000 0.511 310 D N 5.376 125.807 120.400 0.053 0.000 2.488 310 D HA -0.137 4.574 4.640 0.119 0.000 0.238 310 D C -1.730 174.626 176.300 0.092 0.000 1.138 310 D CA 1.310 55.351 54.000 0.069 0.000 0.873 310 D CB 0.679 41.480 40.800 0.001 0.000 1.183 310 D HN -0.050 8.326 8.370 0.010 0.000 0.458 311 L N 4.767 126.064 121.223 0.122 0.000 2.327 311 L HA 0.215 4.590 4.340 0.058 0.000 0.258 311 L C -0.240 176.668 176.870 0.064 0.000 1.024 311 L CA -2.056 52.832 54.840 0.079 0.000 0.825 311 L CB 2.963 45.065 42.059 0.072 0.000 1.386 311 L HN -0.252 8.084 8.230 0.177 0.000 0.417 312 K N -1.550 118.875 120.400 0.042 0.000 1.990 312 K HA -0.280 4.057 4.320 0.029 0.000 0.225 312 K C 0.614 177.236 176.600 0.037 0.000 1.053 312 K CA 2.068 58.375 56.287 0.032 0.000 0.982 312 K CB -0.167 32.347 32.500 0.022 0.000 0.734 312 K HN 0.009 8.281 8.250 0.037 0.000 0.448 313 I N 0.532 121.121 120.570 0.031 0.000 2.355 313 I HA -0.007 4.184 4.170 0.034 0.000 0.288 313 I C 0.134 176.267 176.117 0.028 0.000 0.999 313 I CA -0.369 60.948 61.300 0.028 0.000 1.163 313 I CB -0.161 37.847 38.000 0.014 0.000 1.316 313 I HN -0.543 7.682 8.210 0.026 0.000 0.454 314 G N 6.559 115.388 108.800 0.049 0.000 3.177 314 G HA2 -0.246 3.687 3.960 -0.045 0.000 0.682 314 G HA3 -0.246 3.758 3.960 0.073 0.000 0.682 314 G C -1.323 173.592 174.900 0.025 0.000 1.002 314 G CA -0.535 44.577 45.100 0.020 0.000 0.910 314 G HN -0.044 8.286 8.290 0.067 0.000 0.538 315 Y N -0.119 120.179 120.300 -0.002 0.000 2.436 315 Y HA 0.162 4.712 4.550 -0.000 0.000 0.336 315 Y C -1.274 174.625 175.900 -0.002 0.000 1.318 315 Y CA -1.692 56.407 58.100 -0.002 0.000 1.493 315 Y CB 2.096 40.555 38.460 -0.003 0.000 1.547 315 Y HN -0.253 8.169 8.280 0.238 0.000 0.549 316 E N -3.391 116.845 120.200 0.061 0.000 2.288 316 E HA 0.297 4.509 4.350 -0.231 0.000 0.268 316 E C -1.959 174.735 176.600 0.157 0.000 0.885 316 E CA -2.459 53.917 56.400 -0.040 0.000 0.767 316 E CB 3.391 33.091 29.700 -0.001 0.000 1.220 316 E HN -0.321 8.199 8.360 0.266 0.000 0.427 317 c N 4.535 123.186 118.600 0.084 0.000 2.252 317 c HA 0.174 4.876 4.570 0.220 0.000 0.342 317 c C -0.348 173.784 174.090 0.070 0.000 1.110 317 c CA -0.339 56.070 56.329 0.133 0.000 1.581 317 c CB -2.089 40.471 42.510 0.083 0.000 2.087 317 c HN 0.425 8.642 8.230 -0.022 0.000 0.500 318 L N 6.592 127.865 121.223 0.084 0.000 2.464 318 L HA 0.159 4.540 4.340 0.069 0.000 0.224 318 L C -1.128 175.787 176.870 0.076 0.000 1.219 318 L CA 0.988 55.872 54.840 0.073 0.000 0.831 318 L CB 2.500 44.603 42.059 0.072 0.000 1.284 318 L HN -0.364 7.929 8.230 0.106 0.000 0.522 319 c N -1.988 116.673 118.600 0.101 0.000 3.028 319 c HA 0.284 4.951 4.570 0.163 0.000 0.338 319 c C -1.549 172.594 174.090 0.089 0.000 1.366 319 c CA -2.290 54.117 56.329 0.131 0.000 1.610 319 c CB -0.145 42.482 42.510 0.194 0.000 2.063 319 c HN 0.228 8.518 8.230 0.101 0.000 0.463 320 P HA -0.038 4.379 4.420 -0.006 0.000 0.230 320 P C -0.885 176.485 177.300 0.117 0.000 1.158 320 P CA 1.278 64.380 63.100 0.002 0.000 0.769 320 P CB 0.392 32.008 31.700 -0.141 0.000 0.807 321 D N -5.542 114.986 120.400 0.213 0.000 2.546 321 D HA -0.133 4.590 4.640 0.138 0.000 0.256 321 D C 0.423 176.861 176.300 0.229 0.000 0.473 321 D CA 1.041 55.150 54.000 0.181 0.000 1.516 321 D CB -0.939 39.933 40.800 0.119 0.000 1.393 321 D HN -0.216 8.243 8.370 0.259 0.067 0.738 322 G N 1.617 110.539 108.800 0.203 0.000 3.180 322 G HA2 -0.053 3.860 3.960 -0.079 0.000 0.246 322 G HA3 -0.053 3.922 3.960 0.024 0.000 0.246 322 G C -1.107 173.681 174.900 -0.188 0.000 0.939 322 G CA 0.535 45.641 45.100 0.010 0.000 1.920 322 G HN 0.343 8.752 8.290 0.200 0.000 0.612 323 F N -0.454 119.529 119.950 0.055 0.000 2.608 323 F HA 0.417 5.163 4.527 0.061 -0.183 0.309 323 F C -1.807 174.030 175.800 0.060 0.000 1.103 323 F CA -0.665 57.375 58.000 0.067 0.000 0.954 323 F CB 5.058 44.119 39.000 0.103 0.000 1.267 323 F HN 0.070 8.428 8.300 0.284 0.113 0.444 324 Q N 0.890 120.818 119.800 0.213 0.000 2.214 324 Q HA 0.264 4.673 4.340 0.115 0.000 0.251 324 Q C -1.265 174.813 176.000 0.129 0.000 0.936 324 Q CA -1.650 54.231 55.803 0.131 0.000 0.894 324 Q CB 1.924 30.707 28.738 0.077 0.000 1.252 324 Q HN 0.978 9.259 8.270 0.203 0.111 0.448 325 L N 3.302 124.576 121.223 0.086 0.000 2.313 325 L HA -0.020 4.358 4.340 0.063 0.000 0.282 325 L C -0.602 176.292 176.870 0.039 0.000 1.092 325 L CA 0.494 55.369 54.840 0.058 0.000 0.831 325 L CB 0.101 42.184 42.059 0.040 0.000 1.159 325 L HN 0.321 8.596 8.230 0.075 0.000 0.442 326 V N 9.359 129.292 119.914 0.031 0.000 3.114 326 V HA -0.002 4.131 4.120 0.022 0.000 0.202 326 V C 1.199 177.293 176.094 0.001 0.000 1.211 326 V CA 0.699 63.011 62.300 0.019 0.000 1.339 326 V CB 0.608 32.445 31.823 0.024 0.000 1.128 326 V HN -0.065 8.142 8.190 0.029 0.000 0.502 327 A N -1.226 121.590 122.820 -0.008 0.000 3.117 327 A HA 0.031 4.340 4.320 -0.018 0.000 0.255 327 A C -0.790 176.773 177.584 -0.034 0.000 1.583 327 A CA -0.660 51.365 52.037 -0.019 0.000 1.234 327 A CB -2.356 16.634 19.000 -0.018 0.000 1.076 327 A HN 0.037 8.184 8.150 -0.006 0.000 0.653 328 Q N -4.700 115.079 119.800 -0.035 0.000 2.375 328 Q HA -0.505 3.808 4.340 -0.044 0.000 0.242 328 Q C -0.379 175.585 176.000 -0.059 0.000 0.956 328 Q CA 1.721 57.490 55.803 -0.057 0.000 1.163 328 Q CB -0.575 28.108 28.738 -0.091 0.000 1.680 328 Q HN -0.325 7.847 8.270 -0.023 0.084 0.547 329 R N -5.887 114.587 120.500 -0.042 0.000 2.871 329 R HA 0.116 4.446 4.340 -0.017 0.000 0.176 329 R C 0.452 176.711 176.300 -0.068 0.000 0.830 329 R CA 0.713 56.790 56.100 -0.037 0.000 1.160 329 R CB 0.847 31.128 30.300 -0.031 0.000 1.614 329 R HN 0.086 8.255 8.270 -0.036 0.080 0.596 330 R N -0.826 119.635 120.500 -0.064 0.000 2.523 330 R HA -0.059 4.187 4.340 -0.155 0.000 0.223 330 R C -1.126 175.121 176.300 -0.089 0.000 1.280 330 R CA 0.321 56.364 56.100 -0.094 0.000 1.047 330 R CB 1.238 31.513 30.300 -0.041 0.000 1.650 330 R HN -0.268 7.977 8.270 -0.042 0.000 0.545 331 c N -0.370 118.201 118.600 -0.048 0.000 3.029 331 c HA 0.373 5.182 4.570 0.098 -0.180 0.396 331 c C -1.594 172.644 174.090 0.246 0.000 1.072 331 c CA -0.738 55.636 56.329 0.075 0.000 1.269 331 c CB 1.153 43.674 42.510 0.017 0.000 1.684 331 c HN 0.411 8.620 8.230 -0.035 0.000 0.510 332 E N 3.731 124.086 120.200 0.259 0.000 2.254 332 E HA 0.187 4.721 4.350 0.307 0.000 0.261 332 E C -1.778 175.012 176.600 0.316 0.000 1.051 332 E CA -2.008 54.558 56.400 0.276 0.000 0.902 332 E CB 3.628 33.407 29.700 0.131 0.000 1.168 332 E HN 0.032 8.504 8.360 0.187 0.000 0.423 333 D N 0.096 120.562 120.400 0.110 0.000 2.390 333 D HA -0.055 4.224 4.640 -0.812 -0.127 0.249 333 D C -0.401 175.802 176.300 -0.163 0.000 1.144 333 D CA 0.587 54.412 54.000 -0.292 0.000 0.880 333 D CB 0.320 40.944 40.800 -0.293 0.000 1.182 333 D HN 0.140 8.586 8.370 0.128 0.000 0.451 334 I N 2.966 123.416 120.570 -0.201 0.000 2.428 334 I HA -0.006 4.139 4.170 -0.041 0.000 0.289 334 I C -1.194 174.870 176.117 -0.087 0.000 1.019 334 I CA -0.836 60.415 61.300 -0.082 0.000 1.351 334 I CB 1.732 39.712 38.000 -0.033 0.000 1.412 334 I HN -0.422 7.574 8.210 -0.358 0.000 0.513 335 D N 8.563 128.931 120.400 -0.054 0.000 2.453 335 D HA 0.006 4.811 4.640 -0.058 -0.200 0.223 335 D C 0.552 176.824 176.300 -0.048 0.000 1.183 335 D CA -0.447 53.523 54.000 -0.051 0.000 0.933 335 D CB -0.322 40.453 40.800 -0.043 0.000 1.038 335 D HN 0.334 8.681 8.370 -0.039 0.000 0.513 336 E N 4.922 125.101 120.200 -0.036 0.000 2.347 336 E HA -0.085 4.240 4.350 -0.042 0.000 0.196 336 E C 1.449 177.947 176.600 -0.170 0.000 1.008 336 E CA 2.203 58.569 56.400 -0.058 0.000 0.852 336 E CB -0.162 29.580 29.700 0.070 0.000 0.783 336 E HN -0.050 8.446 8.360 -0.020 -0.148 0.505 337 c N -1.164 117.352 118.600 -0.140 0.000 2.613 337 c HA 0.273 4.701 4.570 -0.236 0.000 0.273 337 c C 0.246 174.271 174.090 -0.108 0.000 1.304 337 c CA 0.060 56.294 56.329 -0.158 0.000 1.702 337 c CB -1.808 40.637 42.510 -0.110 0.000 1.792 337 c HN -0.420 7.779 8.230 -0.088 -0.022 0.588 338 Q N -0.709 119.039 119.800 -0.087 0.000 2.389 338 Q HA 0.012 4.318 4.340 -0.057 0.000 0.204 338 Q C -0.630 175.332 176.000 -0.063 0.000 0.944 338 Q CA 0.867 56.633 55.803 -0.062 0.000 0.908 338 Q CB 0.374 29.084 28.738 -0.045 0.000 1.002 338 Q HN -0.135 7.912 8.270 -0.086 0.172 0.493 339 D N 1.088 121.440 120.400 -0.080 0.000 2.283 339 D HA 0.276 4.885 4.640 -0.052 0.000 0.248 339 D C -1.221 175.033 176.300 -0.077 0.000 1.072 339 D CA -2.278 51.680 54.000 -0.070 0.000 0.929 339 D CB 0.264 41.020 40.800 -0.073 0.000 1.182 339 D HN -0.771 7.499 8.370 -0.100 0.040 0.433 340 P HA 0.088 4.472 4.420 -0.060 0.000 0.253 340 P C -1.879 175.384 177.300 -0.062 0.000 1.281 340 P CA 0.507 63.574 63.100 -0.056 0.000 0.792 340 P CB 0.079 31.754 31.700 -0.041 0.000 1.193 341 D N -1.416 118.938 120.400 -0.076 0.000 3.220 341 D HA 0.250 4.849 4.640 -0.068 0.000 0.309 341 D C -0.535 175.698 176.300 -0.112 0.000 1.276 341 D CA 0.166 54.122 54.000 -0.074 0.000 0.736 341 D CB -0.105 40.668 40.800 -0.046 0.000 1.304 341 D HN -0.338 7.862 8.370 -0.085 0.120 0.582 342 T N 0.241 114.687 114.554 -0.180 0.000 2.937 342 T HA -0.048 4.093 4.350 -0.349 0.000 0.260 342 T C -1.349 173.173 174.700 -0.297 0.000 1.051 342 T CA 2.286 64.174 62.100 -0.354 0.000 1.141 342 T CB 0.749 69.317 68.868 -0.499 0.000 0.879 342 T HN 0.351 8.494 8.240 -0.162 0.000 0.459 343 c N -3.996 114.510 118.600 -0.157 0.000 3.174 343 c HA 0.094 4.673 4.570 0.016 0.000 0.367 343 c C -0.712 173.361 174.090 -0.028 0.000 3.462 343 c CA -0.874 55.431 56.329 -0.040 0.000 1.281 343 c CB 1.512 44.023 42.510 0.001 0.000 3.899 343 c HN -0.492 7.650 8.230 -0.147 0.000 0.452 344 S N 0.094 115.788 115.700 -0.011 0.000 2.441 344 S HA -0.007 4.451 4.470 -0.019 0.000 0.224 344 S C 0.808 175.379 174.600 -0.048 0.000 1.043 344 S CA 2.408 60.596 58.200 -0.021 0.000 0.948 344 S CB 0.688 63.883 63.200 -0.007 0.000 0.810 344 S HN 0.456 8.771 8.310 0.009 0.000 0.504 345 Q N -0.954 118.811 119.800 -0.058 0.000 1.915 345 Q HA 0.220 4.512 4.340 -0.080 0.000 0.153 345 Q C -0.450 175.507 176.000 -0.072 0.000 0.480 345 Q CA 0.234 55.988 55.803 -0.082 0.000 0.723 345 Q CB 1.859 30.520 28.738 -0.127 0.000 0.940 345 Q HN -0.230 8.014 8.270 -0.043 0.000 0.357 346 L N -1.083 120.102 121.223 -0.064 0.000 2.358 346 L HA 0.309 4.615 4.340 -0.057 0.000 0.268 346 L C -1.321 175.530 176.870 -0.032 0.000 1.032 346 L CA -0.960 53.850 54.840 -0.050 0.000 0.805 346 L CB 2.410 44.444 42.059 -0.042 0.000 1.253 346 L HN -0.242 7.948 8.230 -0.067 0.000 0.452 347 c N -1.579 116.999 118.600 -0.036 0.000 2.880 347 c HA 0.838 5.642 4.570 0.051 -0.204 0.320 347 c C -1.391 172.703 174.090 0.007 0.000 1.176 347 c CA -2.283 54.036 56.329 -0.017 0.000 1.390 347 c CB 3.190 45.608 42.510 -0.153 0.000 1.846 347 c HN 0.123 8.327 8.230 -0.043 0.000 0.478 348 V N 1.726 121.682 119.914 0.070 0.000 2.435 348 V HA 0.151 4.283 4.120 0.021 0.000 0.290 348 V C -1.024 175.114 176.094 0.074 0.000 1.030 348 V CA -1.141 61.191 62.300 0.052 0.000 0.881 348 V CB 1.780 33.633 31.823 0.052 0.000 0.983 348 V HN 0.679 8.915 8.190 0.138 0.036 0.445 349 N N 6.602 125.319 118.700 0.029 0.000 2.439 349 N HA 0.041 4.813 4.740 0.054 0.000 0.243 349 N C -0.989 174.523 175.510 0.003 0.000 1.088 349 N CA -0.328 52.733 53.050 0.019 0.000 0.940 349 N CB -0.232 38.245 38.487 -0.017 0.000 1.180 349 N HN 0.258 8.644 8.380 0.010 0.000 0.505 350 L N 4.006 125.233 121.223 0.007 0.000 2.812 350 L HA 0.308 4.639 4.340 -0.015 0.000 0.172 350 L C -0.610 176.209 176.870 -0.084 0.000 1.892 350 L CA -0.802 54.025 54.840 -0.021 0.000 2.525 350 L CB 1.129 43.184 42.059 -0.007 0.000 2.930 350 L HN -0.413 7.843 8.230 0.044 0.000 0.625 351 E N -1.077 119.071 120.200 -0.086 0.000 3.666 351 E HA 0.161 4.426 4.350 -0.446 -0.182 0.230 351 E C -0.724 175.834 176.600 -0.069 0.000 1.235 351 E CA -0.214 56.068 56.400 -0.198 0.000 1.096 351 E CB 0.626 30.312 29.700 -0.022 0.000 1.287 351 E HN 0.134 8.473 8.360 -0.036 0.000 0.406 352 G N -1.136 107.606 108.800 -0.097 0.000 3.216 352 G HA2 -0.112 3.917 3.960 0.116 0.000 0.221 352 G HA3 -0.112 3.936 3.960 0.148 0.000 0.221 352 G C -1.274 173.617 174.900 -0.014 0.000 0.949 352 G CA 0.221 45.356 45.100 0.058 0.000 0.952 352 G HN 0.226 8.417 8.290 -0.166 0.000 0.657 353 G N -2.157 106.608 108.800 -0.058 0.000 2.306 353 G HA2 -0.196 3.654 3.960 -0.183 0.000 0.340 353 G HA3 -0.196 3.681 3.960 -0.139 0.000 0.340 353 G C -2.675 172.153 174.900 -0.120 0.000 1.630 353 G CA -0.415 44.601 45.100 -0.140 0.000 0.937 353 G HN -0.722 7.529 8.290 -0.066 0.000 0.693 354 Y N -2.826 117.457 120.300 -0.028 0.000 2.356 354 Y HA 0.597 5.221 4.550 -0.036 -0.095 0.341 354 Y C -1.398 174.493 175.900 -0.015 0.000 1.343 354 Y CA -1.786 56.298 58.100 -0.028 0.000 1.570 354 Y CB 1.866 40.309 38.460 -0.029 0.000 1.558 354 Y HN -0.087 7.774 8.280 -0.697 0.000 0.557 355 K N -0.535 119.994 120.400 0.215 0.000 2.378 355 K HA 0.319 4.657 4.320 0.030 0.000 0.252 355 K C -1.886 174.827 176.600 0.188 0.000 0.931 355 K CA -1.470 54.886 56.287 0.114 0.000 0.794 355 K CB 3.596 36.130 32.500 0.056 0.000 1.181 355 K HN -0.166 8.324 8.250 0.277 -0.074 0.425 356 c N 5.697 124.388 118.600 0.152 0.000 2.365 356 c HA 0.534 5.345 4.570 0.132 -0.162 0.351 356 c C -0.955 173.177 174.090 0.070 0.000 1.240 356 c CA -0.962 55.444 56.329 0.128 0.000 2.062 356 c CB 0.074 42.665 42.510 0.135 0.000 2.387 356 c HN 0.639 8.930 8.230 0.103 0.000 0.537 357 Q N 4.526 124.350 119.800 0.041 0.000 2.626 357 Q HA 0.300 4.669 4.340 0.049 0.000 0.300 357 Q C -1.760 174.227 176.000 -0.022 0.000 0.988 357 Q CA -1.057 54.762 55.803 0.027 0.000 0.761 357 Q CB 4.918 33.670 28.738 0.023 0.000 1.494 357 Q HN 0.034 8.322 8.270 0.030 0.000 0.439 358 c N -1.654 116.919 118.600 -0.045 0.000 3.299 358 c HA 0.187 4.629 4.570 -0.214 0.000 0.366 358 c C -1.458 172.501 174.090 -0.219 0.000 3.078 358 c CA -1.003 55.191 56.329 -0.224 0.000 1.335 358 c CB 3.050 45.292 42.510 -0.447 0.000 3.510 358 c HN 0.394 8.634 8.230 0.018 0.000 0.476 359 E N 1.034 120.968 120.200 -0.442 0.000 2.502 359 E HA -0.236 4.048 4.350 -0.109 0.000 0.261 359 E C -0.797 175.860 176.600 0.096 0.000 0.974 359 E CA 0.313 56.618 56.400 -0.159 0.000 0.936 359 E CB 0.326 29.926 29.700 -0.166 0.000 0.926 359 E HN 0.239 8.081 8.360 -0.863 0.000 0.459 360 E N 2.744 122.992 120.200 0.080 0.000 2.757 360 E HA -0.410 3.996 4.350 0.092 0.000 0.238 360 E C 0.533 177.231 176.600 0.164 0.000 1.057 360 E CA 1.786 58.248 56.400 0.103 0.000 0.952 360 E CB -0.820 28.915 29.700 0.059 0.000 0.934 360 E HN 0.431 8.812 8.360 0.036 0.000 0.518 361 G N 2.166 111.082 108.800 0.192 0.000 2.276 361 G HA2 -0.275 3.754 3.960 0.115 0.000 0.177 361 G HA3 -0.275 3.725 3.960 0.066 0.000 0.177 361 G C -1.178 173.792 174.900 0.117 0.000 1.017 361 G CA -0.407 44.773 45.100 0.133 0.000 0.750 361 G HN 0.165 8.565 8.290 0.184 0.000 0.506 362 F N 0.291 120.241 119.950 -0.001 0.000 2.541 362 F HA 0.374 4.900 4.527 -0.003 0.000 0.331 362 F C -0.899 174.899 175.800 -0.003 0.000 1.057 362 F CA -0.931 57.068 58.000 -0.002 0.000 0.975 362 F CB 3.691 42.692 39.000 0.000 0.000 1.246 362 F HN -0.836 7.689 8.300 0.375 0.000 0.484 363 Q N 0.254 120.138 119.800 0.140 0.000 2.356 363 Q HA 0.350 4.734 4.340 0.073 0.000 0.270 363 Q C -1.568 174.483 176.000 0.085 0.000 1.058 363 Q CA -1.489 54.358 55.803 0.074 0.000 0.802 363 Q CB 2.617 31.359 28.738 0.008 0.000 1.303 363 Q HN 0.510 8.852 8.270 0.119 0.000 0.444 364 L N 2.737 123.998 121.223 0.063 0.000 2.380 364 L HA 0.047 4.431 4.340 0.074 0.000 0.273 364 L C -0.862 176.020 176.870 0.020 0.000 1.138 364 L CA 0.004 54.875 54.840 0.053 0.000 0.832 364 L CB 0.779 42.864 42.059 0.043 0.000 1.124 364 L HN 0.320 8.582 8.230 0.053 0.000 0.454 365 D N 6.789 127.199 120.400 0.017 0.000 2.313 365 D HA 0.289 4.898 4.640 -0.052 0.000 0.247 365 D C -0.976 175.300 176.300 -0.040 0.000 1.094 365 D CA -1.470 52.514 54.000 -0.026 0.000 0.925 365 D CB 0.729 41.522 40.800 -0.011 0.000 1.188 365 D HN -0.213 8.079 8.370 0.039 0.101 0.430 366 P HA 0.052 4.461 4.420 -0.020 0.000 0.220 366 P C 0.230 177.570 177.300 0.066 0.000 1.154 366 P CA 1.946 65.001 63.100 -0.076 0.000 0.830 366 P CB 0.388 31.971 31.700 -0.195 0.000 0.803 367 H N -2.650 116.426 119.070 0.011 0.000 2.344 367 H HA 0.119 4.680 4.556 0.007 0.000 0.307 367 H C 1.348 176.686 175.328 0.015 0.000 1.057 367 H CA 0.922 56.977 56.048 0.010 0.000 1.373 367 H CB -0.230 29.538 29.762 0.010 0.000 1.421 367 H HN -0.218 7.897 8.280 -0.275 0.000 0.532 368 T N -1.652 112.988 114.554 0.143 0.000 3.129 368 T HA -0.092 4.311 4.350 0.088 0.000 0.251 368 T C -0.471 174.270 174.700 0.068 0.000 1.117 368 T CA -0.735 61.419 62.100 0.089 0.000 1.034 368 T CB -0.330 68.582 68.868 0.073 0.000 0.968 368 T HN -0.148 8.165 8.240 0.121 0.000 0.526 369 K N -4.003 116.434 120.400 0.062 0.000 3.086 369 K HA -0.395 4.150 4.320 0.045 -0.198 0.288 369 K C -1.940 174.696 176.600 0.059 0.000 1.127 369 K CA 1.092 57.412 56.287 0.056 0.000 0.854 369 K CB -1.757 30.782 32.500 0.066 0.000 1.213 369 K HN -0.005 8.205 8.250 0.065 0.079 0.456 370 A N -2.494 120.360 122.820 0.056 0.000 2.310 370 A HA 0.054 4.409 4.320 0.058 0.000 0.299 370 A C -0.593 177.038 177.584 0.078 0.000 1.147 370 A CA -0.536 51.537 52.037 0.061 0.000 0.818 370 A CB 1.721 20.756 19.000 0.058 0.000 1.096 370 A HN -0.584 7.507 8.150 0.052 0.090 0.495 371 c N -0.331 118.330 118.600 0.102 0.000 2.452 371 c HA 0.731 5.607 4.570 0.155 -0.213 0.379 371 c C -0.565 173.706 174.090 0.302 0.000 1.275 371 c CA -2.977 53.462 56.329 0.184 0.000 2.056 371 c CB -0.497 42.113 42.510 0.166 0.000 2.506 371 c HN 0.401 8.678 8.230 0.078 0.000 0.560 372 K N 0.000 120.564 120.400 0.274 0.000 2.780 372 K HA 0.000 4.499 4.320 0.299 0.000 0.191 372 K CA 0.000 56.375 56.287 0.147 0.000 0.838 372 K CB 0.000 32.528 32.500 0.047 0.000 1.064 372 K HN 0.000 8.367 8.250 0.195 0.000 0.543