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 2e5j_1_A DATA FIRST_RESID 287 DATA SEQUENCE GSSGSSGPGS PPGEGAPLAA DVYVGNLPRD ARVSDLKRAL RELGSVPLRL DATA SEQUENCE TWQGPRRRAF LHYPDSAAAQ QAVSCLQGLR LGTDTLRVAL ARQQRDK 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 287 G HA2 0.000 nan 3.960 nan 0.000 0.244 287 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 287 G C 0.000 174.900 174.900 -0.000 0.000 0.946 287 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 288 S N -0.164 115.535 115.700 -0.000 0.000 2.584 288 S HA 0.575 5.045 4.470 -0.000 0.000 0.282 288 S C -1.340 173.260 174.600 -0.001 0.000 1.138 288 S CA -0.395 57.805 58.200 -0.000 0.000 0.987 288 S CB 1.649 64.849 63.200 -0.000 0.000 1.137 288 S HN 0.542 8.852 8.310 -0.000 0.000 0.457 289 S N 0.934 116.634 115.700 -0.000 0.000 2.611 289 S HA 0.129 4.599 4.470 -0.001 0.000 0.270 289 S C -1.677 172.922 174.600 -0.001 0.000 1.131 289 S CA 0.641 58.840 58.200 -0.001 0.000 0.826 289 S CB 1.294 64.494 63.200 -0.001 0.000 1.095 289 S HN 0.332 8.642 8.310 -0.000 0.000 0.461 290 G N 1.589 110.389 108.800 -0.001 0.000 3.643 290 G HA2 0.133 4.093 3.960 -0.001 0.000 0.232 290 G HA3 0.133 4.093 3.960 -0.000 0.000 0.232 290 G C -1.589 173.311 174.900 -0.001 0.000 3.381 290 G CA -0.382 44.718 45.100 -0.001 0.000 0.783 290 G HN 0.467 8.757 8.290 -0.001 0.000 0.357 291 S N -0.847 114.853 115.700 -0.001 0.000 2.541 291 S HA 0.295 4.764 4.470 -0.001 0.000 0.271 291 S C -0.827 173.773 174.600 -0.001 0.000 1.133 291 S CA -0.409 57.790 58.200 -0.001 0.000 0.876 291 S CB 1.970 65.170 63.200 -0.001 0.000 1.105 291 S HN -0.392 7.918 8.310 -0.001 0.000 0.470 292 S N 1.403 117.103 115.700 -0.001 0.000 2.722 292 S HA 0.269 4.739 4.470 -0.001 0.000 0.292 292 S C -0.535 174.064 174.600 -0.001 0.000 1.135 292 S CA -0.899 57.300 58.200 -0.001 0.000 1.003 292 S CB 0.938 64.137 63.200 -0.001 0.000 1.067 292 S HN 0.133 8.443 8.310 -0.001 0.000 0.546 293 G N 2.363 111.162 108.800 -0.002 0.000 4.412 293 G HA2 0.202 4.161 3.960 -0.002 0.000 0.262 293 G HA3 0.202 4.161 3.960 -0.002 0.000 0.262 293 G C -2.535 172.364 174.900 -0.002 0.000 1.142 293 G CA -0.576 44.523 45.100 -0.002 0.000 0.783 293 G HN 0.371 8.660 8.290 -0.002 0.000 0.533 294 P HA 0.757 5.175 4.420 -0.003 0.000 0.276 294 P C -0.231 177.068 177.300 -0.002 0.000 1.252 294 P CA -0.512 62.587 63.100 -0.002 0.000 0.802 294 P CB 1.682 33.381 31.700 -0.002 0.000 1.035 295 G N -0.044 108.754 108.800 -0.002 0.000 3.220 295 G HA2 0.201 4.160 3.960 -0.002 0.000 0.636 295 G HA3 0.201 4.160 3.960 -0.002 0.000 0.636 295 G C -1.462 173.436 174.900 -0.003 0.000 1.226 295 G CA -0.436 44.663 45.100 -0.002 0.000 1.177 295 G HN 0.818 9.107 8.290 -0.003 0.000 0.527 296 S N 2.251 117.948 115.700 -0.004 0.000 2.540 296 S HA 0.293 4.760 4.470 -0.005 0.000 0.275 296 S C -2.806 171.792 174.600 -0.004 0.000 1.123 296 S CA -2.672 55.525 58.200 -0.005 0.000 0.907 296 S CB 1.962 65.158 63.200 -0.007 0.000 1.081 296 S HN -0.311 7.997 8.310 -0.003 0.000 0.476 297 P HA 0.017 4.437 4.420 -0.001 0.000 0.250 297 P C -1.921 175.377 177.300 -0.003 0.000 1.161 297 P CA -0.680 62.419 63.100 -0.002 0.000 0.863 297 P CB -0.578 31.120 31.700 -0.002 0.000 0.827 298 P HA -0.146 4.273 4.420 -0.001 0.000 0.271 298 P C -0.262 177.038 177.300 0.000 0.000 1.212 298 P CA -0.009 63.091 63.100 -0.001 0.000 0.788 298 P CB 0.656 32.356 31.700 0.001 0.000 0.865 299 G N -0.158 108.642 108.800 0.001 0.000 4.566 299 G HA2 0.221 4.183 3.960 0.003 0.000 0.276 299 G HA3 0.221 4.181 3.960 0.001 0.000 0.276 299 G C -1.287 173.616 174.900 0.004 0.000 1.248 299 G CA 0.157 45.258 45.100 0.002 0.000 0.858 299 G HN 0.214 8.504 8.290 0.000 0.000 0.549 300 E N 0.146 120.349 120.200 0.004 0.000 2.321 300 E HA 0.100 4.453 4.350 0.006 0.000 0.281 300 E C 0.074 176.677 176.600 0.005 0.000 0.910 300 E CA -0.287 56.116 56.400 0.005 0.000 0.770 300 E CB 2.033 31.735 29.700 0.004 0.000 1.225 300 E HN -0.384 7.978 8.360 0.004 0.000 0.417 301 G N 5.658 114.461 108.800 0.005 0.000 2.579 301 G HA2 -0.318 3.645 3.960 0.005 0.000 0.222 301 G HA3 -0.318 3.645 3.960 0.004 0.000 0.222 301 G C -0.763 174.141 174.900 0.006 0.000 1.201 301 G CA 0.171 45.274 45.100 0.005 0.000 0.710 301 G HN 0.361 8.655 8.290 0.006 0.000 0.516 302 A N 3.336 126.160 122.820 0.006 0.000 2.366 302 A HA 0.224 4.548 4.320 0.006 0.000 0.249 302 A C -2.326 175.264 177.584 0.010 0.000 1.084 302 A CA -1.260 50.781 52.037 0.008 0.000 0.794 302 A CB -0.236 18.769 19.000 0.008 0.000 1.034 302 A HN -0.381 7.684 8.150 0.006 0.089 0.491 303 P HA -0.138 4.289 4.420 0.012 0.000 0.263 303 P C 0.067 177.379 177.300 0.019 0.000 1.175 303 P CA 0.220 63.328 63.100 0.014 0.000 0.761 303 P CB 0.379 32.087 31.700 0.013 0.000 0.794 304 L N 4.212 125.448 121.223 0.022 0.000 2.930 304 L HA 0.020 4.376 4.340 0.027 0.000 0.250 304 L C 0.181 177.077 176.870 0.044 0.000 1.320 304 L CA -0.553 54.305 54.840 0.030 0.000 1.163 304 L CB -1.804 40.272 42.059 0.029 0.000 1.542 304 L HN 0.341 8.583 8.230 0.019 0.000 0.428 305 A N 0.193 123.039 122.820 0.043 0.000 2.639 305 A HA -0.070 4.290 4.320 0.066 0.000 0.295 305 A C -0.560 177.073 177.584 0.081 0.000 1.443 305 A CA 0.053 52.126 52.037 0.060 0.000 1.117 305 A CB -0.508 18.521 19.000 0.048 0.000 1.098 305 A HN -0.349 7.701 8.150 0.034 0.121 0.552 306 A N 5.214 128.101 122.820 0.112 0.000 2.988 306 A HA 0.192 4.575 4.320 0.104 0.000 0.288 306 A C -1.998 175.720 177.584 0.223 0.000 1.385 306 A CA -0.999 51.127 52.037 0.147 0.000 1.001 306 A CB -0.077 19.021 19.000 0.164 0.000 1.071 306 A HN -0.010 8.208 8.150 0.113 0.000 0.608 307 D N -0.164 120.344 120.400 0.180 0.000 2.344 307 D HA 0.734 5.694 4.640 0.172 -0.217 0.239 307 D C -0.910 175.508 176.300 0.196 0.000 1.064 307 D CA -1.177 52.927 54.000 0.173 0.000 0.829 307 D CB 2.467 43.347 40.800 0.132 0.000 1.129 307 D HN -0.892 7.467 8.370 0.140 0.095 0.506 308 V N 3.431 123.481 119.914 0.227 0.000 2.407 308 V HA 0.013 4.245 4.120 0.186 0.000 0.278 308 V C -1.540 174.693 176.094 0.232 0.000 1.037 308 V CA -0.277 62.149 62.300 0.210 0.000 0.900 308 V CB 1.355 33.300 31.823 0.205 0.000 0.983 308 V HN 0.549 8.876 8.190 0.229 0.000 0.459 309 Y N 9.483 129.837 120.300 0.090 0.000 2.299 309 Y HA 0.287 4.745 4.550 -0.153 0.000 0.326 309 Y C -1.955 173.846 175.900 -0.165 0.000 1.164 309 Y CA -1.352 56.722 58.100 -0.044 0.000 1.234 309 Y CB 1.990 40.480 38.460 0.050 0.000 1.219 309 Y HN 0.124 8.642 8.280 0.293 -0.062 0.497 310 V N 7.044 126.334 119.914 -1.039 0.000 2.532 310 V HA 0.302 4.040 4.120 -0.874 -0.142 0.294 310 V C -1.824 173.662 176.094 -1.012 0.000 1.036 310 V CA -0.564 61.179 62.300 -0.929 0.000 0.876 310 V CB 2.734 34.286 31.823 -0.452 0.000 1.012 310 V HN -0.009 7.641 8.190 -0.900 0.000 0.432 311 G N 2.758 110.962 108.800 -0.993 0.000 3.042 311 G HA2 0.605 4.330 3.960 -0.391 0.000 0.278 311 G HA3 0.605 4.400 3.960 -0.274 0.000 0.278 311 G C -1.840 172.894 174.900 -0.276 0.000 1.371 311 G CA -2.211 42.605 45.100 -0.475 0.000 1.009 311 G HN 0.052 7.729 8.290 -1.022 0.000 0.523 312 N N -2.004 116.603 118.700 -0.155 0.000 2.780 312 N HA -0.388 4.308 4.740 -0.074 0.000 0.247 312 N C -1.385 174.057 175.510 -0.113 0.000 1.076 312 N CA 0.513 53.500 53.050 -0.105 0.000 0.688 312 N CB -0.417 38.020 38.487 -0.083 0.000 0.957 312 N HN 0.355 8.664 8.380 -0.119 0.000 0.551 313 L N -1.133 120.004 121.223 -0.144 0.000 2.375 313 L HA 0.332 4.624 4.340 -0.080 0.000 0.271 313 L C -1.740 175.103 176.870 -0.044 0.000 1.107 313 L CA -2.015 52.756 54.840 -0.115 0.000 0.806 313 L CB -0.073 41.839 42.059 -0.245 0.000 1.146 313 L HN -0.750 7.378 8.230 -0.171 0.000 0.447 314 P HA -0.065 4.363 4.420 0.014 0.000 0.272 314 P C 0.475 177.794 177.300 0.030 0.000 1.225 314 P CA 0.328 63.445 63.100 0.029 0.000 0.800 314 P CB 0.721 32.456 31.700 0.059 0.000 0.894 315 R N -0.199 120.317 120.500 0.028 0.000 2.082 315 R HA -0.298 4.051 4.340 0.016 0.000 0.234 315 R C 0.031 176.360 176.300 0.049 0.000 1.136 315 R CA 2.215 58.331 56.100 0.027 0.000 0.935 315 R CB -0.021 30.292 30.300 0.022 0.000 0.842 315 R HN 0.337 8.622 8.270 0.024 0.000 0.430 316 D N -2.301 118.137 120.400 0.063 0.000 3.008 316 D HA 0.084 4.782 4.640 0.097 0.000 0.312 316 D C -1.163 175.211 176.300 0.123 0.000 1.361 316 D CA -0.665 53.386 54.000 0.085 0.000 0.858 316 D CB -0.807 40.027 40.800 0.056 0.000 1.098 316 D HN -0.099 8.303 8.370 0.054 0.000 0.482 317 A N 1.073 124.005 122.820 0.187 0.000 2.536 317 A HA -0.176 4.244 4.320 0.167 0.000 0.234 317 A C -1.232 176.526 177.584 0.289 0.000 1.076 317 A CA 0.973 53.176 52.037 0.276 0.000 0.769 317 A CB 0.841 20.094 19.000 0.422 0.000 1.020 317 A HN -0.663 7.523 8.150 0.162 0.062 0.508 318 R N 0.254 120.769 120.500 0.026 0.000 2.480 318 R HA 0.241 4.404 4.340 -0.296 0.000 0.306 318 R C 0.529 176.306 176.300 -0.872 0.000 0.958 318 R CA -1.253 54.656 56.100 -0.320 0.000 0.861 318 R CB 2.000 32.185 30.300 -0.191 0.000 1.171 318 R HN 0.157 8.452 8.270 0.041 0.000 0.445 319 V N 6.033 124.973 119.914 -1.624 0.000 2.311 319 V HA -0.585 1.994 4.120 -2.568 0.000 0.256 319 V C 1.272 176.961 176.094 -0.674 0.000 1.077 319 V CA 3.830 65.145 62.300 -1.641 0.000 1.067 319 V CB 0.145 31.296 31.823 -1.121 0.000 0.659 319 V HN 0.711 7.994 8.190 -1.511 0.000 0.451 320 S N -1.462 113.969 115.700 -0.449 0.000 2.377 320 S HA -0.433 3.917 4.470 -0.200 0.000 0.224 320 S C 2.289 176.783 174.600 -0.177 0.000 1.042 320 S CA 4.106 62.161 58.200 -0.240 0.000 1.086 320 S CB -1.104 61.989 63.200 -0.178 0.000 0.995 320 S HN 0.154 8.170 8.310 -0.474 0.009 0.428 321 D N 1.293 121.594 120.400 -0.166 0.000 2.191 321 D HA -0.343 4.262 4.640 -0.060 0.000 0.190 321 D C 2.271 178.543 176.300 -0.045 0.000 1.007 321 D CA 3.362 57.314 54.000 -0.080 0.000 0.865 321 D CB -0.273 40.500 40.800 -0.044 0.000 0.929 321 D HN -0.364 7.885 8.370 -0.202 0.000 0.447 322 L N -0.648 120.546 121.223 -0.047 0.000 2.005 322 L HA -0.222 4.153 4.340 0.058 0.000 0.207 322 L C 1.201 178.073 176.870 0.003 0.000 1.072 322 L CA 2.560 57.423 54.840 0.038 0.000 0.744 322 L CB -0.109 42.063 42.059 0.188 0.000 0.895 322 L HN -0.852 7.293 8.230 -0.139 0.001 0.433 323 K N -0.622 119.750 120.400 -0.046 0.000 2.015 323 K HA -0.536 3.776 4.320 -0.013 0.000 0.216 323 K C 2.394 178.979 176.600 -0.025 0.000 1.052 323 K CA 3.761 60.025 56.287 -0.038 0.000 0.937 323 K CB -0.512 31.943 32.500 -0.075 0.000 0.719 323 K HN 0.224 8.410 8.250 -0.108 0.000 0.446 324 R N -2.001 118.476 120.500 -0.037 0.000 2.154 324 R HA -0.403 3.923 4.340 -0.024 0.000 0.236 324 R C 2.121 178.417 176.300 -0.007 0.000 1.121 324 R CA 2.999 59.084 56.100 -0.024 0.000 0.915 324 R CB -0.689 29.593 30.300 -0.030 0.000 0.856 324 R HN 0.199 8.434 8.270 -0.059 0.000 0.431 325 A N -1.323 121.496 122.820 -0.002 0.000 1.927 325 A HA -0.274 4.196 4.320 0.006 -0.147 0.220 325 A C 2.715 180.310 177.584 0.018 0.000 1.185 325 A CA 2.897 54.939 52.037 0.009 0.000 0.639 325 A CB -0.946 18.062 19.000 0.013 0.000 0.820 325 A HN -0.653 7.493 8.150 -0.007 0.000 0.451 326 L N -2.969 118.268 121.223 0.023 0.000 2.083 326 L HA -0.476 3.896 4.340 0.053 0.000 0.209 326 L C 2.131 179.021 176.870 0.033 0.000 1.083 326 L CA 2.974 57.838 54.840 0.039 0.000 0.752 326 L CB -0.685 41.399 42.059 0.041 0.000 0.899 326 L HN -0.194 7.953 8.230 0.018 0.094 0.433 327 R N -0.547 119.962 120.500 0.016 0.000 2.070 327 R HA -0.380 3.970 4.340 0.017 0.000 0.232 327 R C 2.736 179.045 176.300 0.015 0.000 1.138 327 R CA 3.825 59.933 56.100 0.012 0.000 0.936 327 R CB -0.153 30.147 30.300 -0.000 0.000 0.839 327 R HN 0.455 8.630 8.270 0.008 0.100 0.429 328 E N -0.029 120.177 120.200 0.010 0.000 2.204 328 E HA -0.228 4.127 4.350 0.008 0.000 0.195 328 E C 1.535 178.144 176.600 0.015 0.000 0.990 328 E CA 2.520 58.926 56.400 0.010 0.000 0.821 328 E CB -0.557 29.146 29.700 0.005 0.000 0.750 328 E HN -0.114 8.250 8.360 0.007 0.000 0.477 329 L N -2.053 119.183 121.223 0.022 0.000 2.612 329 L HA 0.151 4.503 4.340 0.020 0.000 0.230 329 L C 0.201 177.093 176.870 0.037 0.000 1.140 329 L CA -0.542 54.314 54.840 0.027 0.000 0.896 329 L CB -0.210 41.867 42.059 0.030 0.000 1.065 329 L HN -0.526 7.598 8.230 0.023 0.119 0.447 330 G N -0.791 108.031 108.800 0.037 0.000 2.212 330 G HA2 -0.435 3.598 3.960 0.040 0.000 0.267 330 G HA3 -0.435 3.549 3.960 0.040 0.000 0.267 330 G C 0.429 175.376 174.900 0.078 0.000 1.002 330 G CA 1.027 46.155 45.100 0.046 0.000 0.729 330 G HN 0.108 8.199 8.290 0.030 0.217 0.517 331 S N 1.420 117.177 115.700 0.095 0.000 2.979 331 S HA 0.185 4.793 4.470 0.231 0.000 0.210 331 S C -1.049 173.645 174.600 0.156 0.000 1.364 331 S CA -0.594 57.714 58.200 0.180 0.000 1.208 331 S CB -0.880 62.427 63.200 0.178 0.000 1.167 331 S HN 0.181 8.398 8.310 0.072 0.136 0.519 332 V N 3.389 123.359 119.914 0.094 0.000 2.304 332 V HA 0.178 4.290 4.120 -0.014 0.000 0.269 332 V C -1.243 174.817 176.094 -0.055 0.000 1.036 332 V CA -2.780 59.526 62.300 0.010 0.000 0.840 332 V CB 0.211 32.040 31.823 0.010 0.000 1.036 332 V HN -0.718 7.469 8.190 0.102 0.064 0.466 333 P HA 0.210 4.409 4.420 -0.368 0.000 0.277 333 P C -1.115 176.088 177.300 -0.162 0.000 1.271 333 P CA -0.918 61.934 63.100 -0.413 0.000 0.795 333 P CB 1.182 32.363 31.700 -0.865 0.000 1.101 334 L N -3.269 117.892 121.223 -0.103 0.000 2.056 334 L HA -0.148 4.179 4.340 -0.022 0.000 0.207 334 L C 0.683 177.547 176.870 -0.011 0.000 1.078 334 L CA 2.229 57.051 54.840 -0.029 0.000 0.749 334 L CB 0.228 42.287 42.059 0.000 0.000 0.901 334 L HN -0.101 8.054 8.230 -0.124 0.000 0.433 335 R N -2.597 117.915 120.500 0.020 0.000 2.725 335 R HA 0.241 4.611 4.340 0.049 0.000 0.277 335 R C -2.851 173.538 176.300 0.147 0.000 0.987 335 R CA -1.186 54.964 56.100 0.084 0.000 0.901 335 R CB 3.440 33.790 30.300 0.084 0.000 1.207 335 R HN -0.863 7.417 8.270 0.016 0.000 0.463 336 L N 4.119 125.430 121.223 0.147 0.000 2.441 336 L HA 0.711 5.316 4.340 0.131 -0.186 0.270 336 L C -1.236 175.762 176.870 0.213 0.000 0.973 336 L CA -1.013 53.915 54.840 0.147 0.000 0.842 336 L CB 3.271 45.380 42.059 0.082 0.000 1.239 336 L HN 0.418 8.720 8.230 0.121 0.000 0.406 337 T N 8.813 123.529 114.554 0.270 0.000 2.811 337 T HA 0.296 4.802 4.350 0.260 0.000 0.309 337 T C -1.690 173.179 174.700 0.282 0.000 1.005 337 T CA -0.338 61.940 62.100 0.297 0.000 0.955 337 T CB -0.590 68.506 68.868 0.381 0.000 0.970 337 T HN 0.431 8.823 8.240 0.254 0.000 0.496 338 W N 8.818 130.163 121.300 0.075 0.000 2.433 338 W HA 0.446 5.254 4.660 0.007 -0.143 0.315 338 W C -1.662 174.883 176.519 0.043 0.000 1.087 338 W CA -1.602 55.762 57.345 0.032 0.000 1.205 338 W CB 2.344 31.808 29.460 0.008 0.000 1.288 338 W HN 0.154 8.557 8.180 0.372 0.000 0.504 339 Q N 5.960 125.522 119.800 -0.397 0.000 2.365 339 Q HA 0.401 4.777 4.340 0.059 0.000 0.269 339 Q C -0.221 175.594 176.000 -0.308 0.000 1.061 339 Q CA -1.360 54.333 55.803 -0.184 0.000 0.816 339 Q CB 2.680 31.348 28.738 -0.116 0.000 1.325 339 Q HN 0.417 8.197 8.270 -0.817 0.000 0.446 340 G N 2.879 111.691 108.800 0.020 0.000 2.632 340 G HA2 0.066 4.118 3.960 0.154 0.000 0.220 340 G HA3 0.066 4.124 3.960 0.164 0.000 0.220 340 G C -0.911 173.989 174.900 0.001 0.000 1.439 340 G CA 0.809 45.963 45.100 0.089 0.000 0.934 340 G HN 0.503 8.847 8.290 0.091 0.000 0.536 341 P HA -0.248 4.179 4.420 0.012 0.000 0.218 341 P C 0.451 177.739 177.300 -0.021 0.000 1.146 341 P CA 2.086 65.190 63.100 0.007 0.000 0.820 341 P CB -0.181 31.530 31.700 0.018 0.000 0.778 342 R N -4.853 115.621 120.500 -0.043 0.000 2.173 342 R HA -0.047 4.273 4.340 -0.034 0.000 0.208 342 R C -0.699 175.530 176.300 -0.118 0.000 1.035 342 R CA -0.520 55.545 56.100 -0.058 0.000 1.004 342 R CB -0.023 30.253 30.300 -0.039 0.000 0.917 342 R HN 0.009 8.210 8.270 -0.041 0.044 0.462 343 R N -3.602 116.777 120.500 -0.202 0.000 3.267 343 R HA -0.437 3.743 4.340 -0.426 -0.096 0.254 343 R C -1.740 174.331 176.300 -0.382 0.000 0.993 343 R CA 1.042 56.958 56.100 -0.307 0.000 0.670 343 R CB -2.793 27.403 30.300 -0.173 0.000 1.125 343 R HN 0.003 8.025 8.270 -0.189 0.134 0.434 344 R N -4.397 115.812 120.500 -0.484 0.000 2.867 344 R HA 0.977 5.194 4.340 -0.443 -0.143 0.268 344 R C -1.986 173.942 176.300 -0.621 0.000 1.014 344 R CA -2.562 53.260 56.100 -0.464 0.000 0.946 344 R CB 4.573 34.718 30.300 -0.257 0.000 1.208 344 R HN -0.793 7.161 8.270 -0.526 0.000 0.477 345 A N -0.969 121.467 122.820 -0.640 0.000 2.488 345 A HA 0.799 5.208 4.320 -0.263 -0.247 0.295 345 A C -2.575 174.677 177.584 -0.553 0.000 1.045 345 A CA -0.925 50.847 52.037 -0.442 0.000 0.703 345 A CB 3.616 22.452 19.000 -0.273 0.000 1.271 345 A HN 0.557 8.268 8.150 -0.732 0.000 0.400 346 F N 0.552 120.485 119.950 -0.028 0.000 2.499 346 F HA 0.614 5.309 4.527 -0.067 -0.207 0.333 346 F C -0.997 174.641 175.800 -0.271 0.000 1.138 346 F CA -1.773 56.156 58.000 -0.118 0.000 0.945 346 F CB 3.270 42.200 39.000 -0.117 0.000 1.181 346 F HN 0.327 8.569 8.300 0.082 0.108 0.435 347 L N 3.500 124.684 121.223 -0.066 0.000 2.264 347 L HA 0.331 4.573 4.340 -0.164 0.000 0.289 347 L C -0.819 175.900 176.870 -0.250 0.000 1.044 347 L CA -0.853 53.893 54.840 -0.158 0.000 0.807 347 L CB 0.891 42.936 42.059 -0.024 0.000 1.192 347 L HN 0.477 8.730 8.230 0.039 0.000 0.425 348 H N 3.806 122.840 119.070 -0.060 0.000 2.641 348 H HA 0.415 5.172 4.556 0.116 -0.131 0.295 348 H C -0.707 174.548 175.328 -0.121 0.000 1.070 348 H CA -1.450 54.595 56.048 -0.004 0.000 1.257 348 H CB 0.219 29.987 29.762 0.011 0.000 1.393 348 H HN 0.356 8.563 8.280 -0.122 0.000 0.464 349 Y N 5.681 126.060 120.300 0.133 0.000 2.376 349 Y HA -0.013 4.588 4.550 0.085 0.000 0.325 349 Y C -1.205 174.743 175.900 0.080 0.000 1.199 349 Y CA -1.547 56.606 58.100 0.089 0.000 1.206 349 Y CB -0.225 38.271 38.460 0.060 0.000 1.229 349 Y HN 0.020 8.560 8.280 0.435 0.000 0.480 350 P HA -0.215 4.262 4.420 0.095 0.000 0.214 350 P C -1.088 176.282 177.300 0.117 0.000 1.169 350 P CA 1.443 64.620 63.100 0.127 0.000 0.908 350 P CB 0.423 32.187 31.700 0.106 0.000 0.791 351 D N -5.549 114.925 120.400 0.123 0.000 2.596 351 D HA 0.144 4.833 4.640 0.082 0.000 0.234 351 D C 0.509 176.852 176.300 0.071 0.000 1.181 351 D CA -1.009 53.041 54.000 0.084 0.000 0.856 351 D CB 1.982 42.815 40.800 0.055 0.000 1.498 351 D HN -0.570 7.888 8.370 0.146 0.000 0.446 352 S N 1.657 117.385 115.700 0.047 0.000 2.380 352 S HA -0.446 4.039 4.470 0.025 0.000 0.229 352 S C 1.908 176.497 174.600 -0.019 0.000 1.050 352 S CA 4.321 62.532 58.200 0.018 0.000 1.100 352 S CB -0.008 63.201 63.200 0.015 0.000 0.984 352 S HN 0.613 8.952 8.310 0.048 0.000 0.434 353 A N 0.369 123.184 122.820 -0.009 0.000 1.894 353 A HA -0.351 3.952 4.320 -0.030 0.000 0.220 353 A C 2.048 179.599 177.584 -0.055 0.000 1.237 353 A CA 3.158 55.181 52.037 -0.024 0.000 0.660 353 A CB -1.077 17.921 19.000 -0.004 0.000 0.835 353 A HN 0.244 8.398 8.150 0.006 0.000 0.461 354 A N -2.264 120.538 122.820 -0.029 0.000 1.892 354 A HA -0.359 3.942 4.320 -0.030 0.000 0.218 354 A C 1.907 179.301 177.584 -0.316 0.000 1.188 354 A CA 2.931 54.939 52.037 -0.048 0.000 0.631 354 A CB -1.005 18.061 19.000 0.111 0.000 0.822 354 A HN -0.262 7.895 8.150 0.011 0.000 0.447 355 A N -1.426 121.157 122.820 -0.394 0.000 1.835 355 A HA -0.443 2.779 4.320 -1.830 0.000 0.215 355 A C 1.926 179.243 177.584 -0.445 0.000 1.199 355 A CA 2.920 54.512 52.037 -0.742 0.000 0.615 355 A CB -1.124 17.708 19.000 -0.280 0.000 0.838 355 A HN -0.696 7.281 8.150 -0.153 0.081 0.444 356 Q N -1.012 118.658 119.800 -0.215 0.000 2.028 356 Q HA -0.530 3.743 4.340 -0.111 0.000 0.213 356 Q C 2.220 178.136 176.000 -0.139 0.000 1.017 356 Q CA 3.481 59.204 55.803 -0.133 0.000 0.875 356 Q CB -0.170 28.523 28.738 -0.076 0.000 0.962 356 Q HN -0.011 8.162 8.270 -0.162 0.000 0.413 357 Q N -1.187 118.534 119.800 -0.131 0.000 2.062 357 Q HA -0.431 3.869 4.340 -0.067 0.000 0.209 357 Q C 2.046 177.979 176.000 -0.112 0.000 0.996 357 Q CA 2.835 58.579 55.803 -0.097 0.000 0.859 357 Q CB -0.468 28.226 28.738 -0.073 0.000 0.920 357 Q HN -0.511 7.684 8.270 -0.126 0.000 0.415 358 A N -0.694 122.009 122.820 -0.196 0.000 1.849 358 A HA -0.322 3.961 4.320 -0.061 0.000 0.217 358 A C 2.129 179.651 177.584 -0.104 0.000 1.202 358 A CA 2.827 54.770 52.037 -0.157 0.000 0.629 358 A CB -0.690 18.115 19.000 -0.325 0.000 0.834 358 A HN -0.625 7.351 8.150 -0.290 0.000 0.447 359 V N -0.001 119.826 119.914 -0.145 0.000 2.223 359 V HA -0.626 3.467 4.120 -0.045 0.000 0.253 359 V C 2.064 178.130 176.094 -0.045 0.000 1.061 359 V CA 4.310 66.566 62.300 -0.073 0.000 1.035 359 V CB -0.944 30.837 31.823 -0.071 0.000 0.653 359 V HN 0.090 8.130 8.190 -0.249 0.000 0.454 360 S N -0.707 114.964 115.700 -0.048 0.000 2.399 360 S HA -0.373 4.082 4.470 -0.025 0.000 0.235 360 S C 1.504 176.090 174.600 -0.023 0.000 1.063 360 S CA 3.227 61.408 58.200 -0.031 0.000 1.070 360 S CB -0.128 63.053 63.200 -0.031 0.000 0.904 360 S HN -0.269 8.003 8.310 -0.063 0.000 0.456 361 C N -0.989 118.297 119.300 -0.023 0.000 2.489 361 C HA -0.156 4.299 4.460 -0.009 0.000 0.279 361 C C 1.718 176.705 174.990 -0.005 0.000 1.266 361 C CA 1.990 61.002 59.018 -0.010 0.000 1.707 361 C CB 0.272 28.010 27.740 -0.004 0.000 2.059 361 C HN -0.333 7.766 8.230 -0.034 0.111 0.481 362 L N -1.892 119.329 121.223 -0.002 0.000 2.021 362 L HA -0.451 3.894 4.340 0.010 0.000 0.215 362 L C 0.927 177.791 176.870 -0.010 0.000 1.074 362 L CA 2.364 57.205 54.840 0.002 0.000 0.760 362 L CB -0.414 41.650 42.059 0.008 0.000 0.889 362 L HN -0.040 8.078 8.230 -0.006 0.108 0.433 363 Q N -2.353 117.438 119.800 -0.016 0.000 2.380 363 Q HA -0.398 3.929 4.340 -0.023 0.000 0.338 363 Q C 2.231 178.223 176.000 -0.014 0.000 1.193 363 Q CA 2.058 57.850 55.803 -0.018 0.000 1.023 363 Q CB -0.214 28.515 28.738 -0.015 0.000 1.252 363 Q HN -0.053 8.203 8.270 -0.017 0.004 0.422 364 G N 1.609 110.400 108.800 -0.016 0.000 3.078 364 G HA2 -0.483 3.469 3.960 -0.012 0.000 0.227 364 G HA3 -0.483 3.471 3.960 -0.010 0.000 0.227 364 G C -0.794 174.099 174.900 -0.012 0.000 1.306 364 G CA 0.210 45.302 45.100 -0.012 0.000 0.841 364 G HN 0.406 8.685 8.290 -0.019 0.000 0.530 365 L N 2.543 123.759 121.223 -0.010 0.000 2.653 365 L HA -0.289 4.048 4.340 -0.004 0.000 0.288 365 L C -1.589 175.274 176.870 -0.012 0.000 1.243 365 L CA 0.649 55.485 54.840 -0.007 0.000 0.906 365 L CB 0.540 42.598 42.059 -0.003 0.000 1.154 365 L HN -0.313 7.814 8.230 -0.010 0.097 0.498 366 R N 2.398 122.893 120.500 -0.007 0.000 2.707 366 R HA 0.186 4.517 4.340 -0.014 0.000 0.272 366 R C -1.330 174.970 176.300 0.000 0.000 1.011 366 R CA -1.876 54.219 56.100 -0.008 0.000 0.893 366 R CB 1.611 31.904 30.300 -0.011 0.000 1.233 366 R HN -0.168 8.100 8.270 -0.004 0.000 0.464 367 L N 2.490 123.716 121.223 0.004 0.000 2.276 367 L HA 0.243 4.590 4.340 0.012 0.000 0.286 367 L C 0.320 177.196 176.870 0.010 0.000 1.024 367 L CA -0.165 54.683 54.840 0.013 0.000 0.826 367 L CB 0.286 42.364 42.059 0.031 0.000 1.211 367 L HN 0.440 8.669 8.230 -0.000 0.000 0.422 368 G N 4.517 113.322 108.800 0.007 0.000 2.536 368 G HA2 -0.383 3.580 3.960 0.005 0.000 0.277 368 G HA3 -0.383 3.582 3.960 0.008 0.000 0.277 368 G C -0.178 174.724 174.900 0.002 0.000 1.155 368 G CA 0.851 45.955 45.100 0.006 0.000 0.960 368 G HN 0.278 8.572 8.290 0.007 0.000 0.544 369 T N 1.933 116.488 114.554 0.001 0.000 3.046 369 T HA -0.014 4.336 4.350 -0.001 0.000 0.242 369 T C 0.560 175.258 174.700 -0.004 0.000 1.018 369 T CA 0.053 62.152 62.100 -0.001 0.000 1.131 369 T CB 0.958 69.826 68.868 -0.000 0.000 0.904 369 T HN 0.188 8.430 8.240 0.003 0.000 0.459 370 D N 3.861 124.258 120.400 -0.005 0.000 2.424 370 D HA 0.023 4.657 4.640 -0.010 0.000 0.244 370 D C -0.913 175.378 176.300 -0.015 0.000 1.134 370 D CA 1.262 55.256 54.000 -0.010 0.000 0.881 370 D CB 0.824 41.617 40.800 -0.012 0.000 1.191 370 D HN -0.036 8.333 8.370 -0.002 0.000 0.445 371 T N 3.473 118.016 114.554 -0.019 0.000 2.794 371 T HA 0.074 4.411 4.350 -0.021 0.000 0.304 371 T C -0.034 174.641 174.700 -0.040 0.000 0.973 371 T CA -0.160 61.926 62.100 -0.024 0.000 0.972 371 T CB 0.056 68.913 68.868 -0.020 0.000 0.952 371 T HN -0.031 8.199 8.240 -0.017 0.000 0.509 372 L N 5.172 126.365 121.223 -0.051 0.000 2.573 372 L HA -0.391 4.133 4.340 -0.098 -0.243 0.290 372 L C 0.869 177.675 176.870 -0.107 0.000 1.247 372 L CA 1.126 55.913 54.840 -0.089 0.000 0.876 372 L CB -0.039 41.966 42.059 -0.090 0.000 1.123 372 L HN 0.180 8.386 8.230 -0.038 0.000 0.505 373 R N 2.980 123.385 120.500 -0.158 0.000 2.565 373 R HA 0.109 4.394 4.340 -0.091 0.000 0.286 373 R C -1.455 174.682 176.300 -0.271 0.000 1.256 373 R CA -1.449 54.559 56.100 -0.154 0.000 1.238 373 R CB -1.317 28.926 30.300 -0.095 0.000 1.153 373 R HN 0.347 8.396 8.270 -0.190 0.107 0.553 374 V N 4.548 124.355 119.914 -0.178 0.000 2.439 374 V HA 0.499 4.627 4.120 -0.308 -0.193 0.282 374 V C -0.915 175.138 176.094 -0.068 0.000 1.039 374 V CA -0.819 61.376 62.300 -0.176 0.000 0.913 374 V CB 1.542 33.299 31.823 -0.110 0.000 0.983 374 V HN -0.328 7.793 8.190 -0.116 0.000 0.460 375 A N 6.056 128.866 122.820 -0.017 0.000 2.583 375 A HA 0.174 4.514 4.320 0.034 0.000 0.298 375 A C -2.302 175.360 177.584 0.129 0.000 1.055 375 A CA -0.192 51.885 52.037 0.067 0.000 0.714 375 A CB 2.516 21.577 19.000 0.102 0.000 1.277 375 A HN 0.220 8.335 8.150 -0.059 0.000 0.406 376 L N 0.786 122.063 121.223 0.090 0.000 2.667 376 L HA -0.321 4.084 4.340 0.107 0.000 0.278 376 L C 0.005 176.962 176.870 0.145 0.000 1.217 376 L CA 0.682 55.583 54.840 0.101 0.000 0.935 376 L CB -0.108 41.984 42.059 0.055 0.000 1.193 376 L HN 0.326 8.589 8.230 0.056 0.000 0.493 377 A N 5.698 128.633 122.820 0.193 0.000 2.476 377 A HA -0.139 4.303 4.320 0.203 0.000 0.275 377 A C -1.006 176.634 177.584 0.094 0.000 1.133 377 A CA 0.894 53.047 52.037 0.193 0.000 0.797 377 A CB 0.126 19.293 19.000 0.278 0.000 1.081 377 A HN -0.017 8.254 8.150 0.203 0.000 0.510 378 R N 3.240 123.772 120.500 0.053 0.000 2.574 378 R HA 0.225 4.580 4.340 0.025 0.000 0.288 378 R C -1.770 174.529 176.300 -0.002 0.000 1.004 378 R CA -0.205 55.910 56.100 0.024 0.000 0.895 378 R CB 2.152 32.468 30.300 0.027 0.000 1.191 378 R HN 0.267 8.565 8.270 0.047 0.000 0.444 379 Q N 3.126 122.921 119.800 -0.009 0.000 2.386 379 Q HA 0.150 4.478 4.340 -0.020 0.000 0.274 379 Q C -1.358 174.633 176.000 -0.016 0.000 1.011 379 Q CA -0.797 54.993 55.803 -0.020 0.000 0.867 379 Q CB 1.870 30.587 28.738 -0.036 0.000 1.409 379 Q HN 0.295 8.563 8.270 -0.004 0.000 0.395 380 Q N 3.001 122.792 119.800 -0.015 0.000 3.006 380 Q HA 0.119 4.453 4.340 -0.010 0.000 0.260 380 Q C -0.645 175.346 176.000 -0.015 0.000 1.356 380 Q CA -0.602 55.194 55.803 -0.012 0.000 1.070 380 Q CB -0.907 27.825 28.738 -0.009 0.000 1.507 380 Q HN 0.537 8.797 8.270 -0.016 0.000 0.568 381 R N 3.133 123.623 120.500 -0.018 0.000 2.280 381 R HA 0.164 4.493 4.340 -0.018 0.000 0.326 381 R C -1.026 175.264 176.300 -0.016 0.000 1.080 381 R CA -0.610 55.479 56.100 -0.019 0.000 1.002 381 R CB -0.054 30.230 30.300 -0.026 0.000 1.136 381 R HN -0.213 8.004 8.270 -0.018 0.042 0.509 382 D N 3.315 123.707 120.400 -0.013 0.000 2.303 382 D HA 0.144 4.777 4.640 -0.012 0.000 0.236 382 D C -0.227 176.067 176.300 -0.011 0.000 1.068 382 D CA -0.327 53.666 54.000 -0.011 0.000 0.830 382 D CB 1.615 42.410 40.800 -0.009 0.000 1.109 382 D HN 0.142 8.504 8.370 -0.013 0.000 0.496 383 K N 0.000 120.393 120.400 -0.011 0.000 2.780 383 K HA 0.000 4.314 4.320 -0.011 0.000 0.191 383 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 383 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 383 K HN 0.000 8.243 8.250 -0.012 0.000 0.543