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 1q1v_1_A DATA FIRST_RESID 309 DATA SEQUENCE DEPLIKKLKK PPTDEELKET IKKLLASANL EEVTMKQICK KVYENYPTYD DATA SEQUENCE LTERKDFIKT TVKELISLEH 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 309 D HA 0.000 4.639 4.640 -0.002 0.000 0.000 309 D C 0.000 176.299 176.300 -0.001 0.000 0.000 309 D CA 0.000 53.999 54.000 -0.002 0.000 0.000 309 D CB 0.000 40.799 40.800 -0.002 0.000 0.000 310 E N 0.227 120.427 120.200 -0.001 0.000 2.063 310 E HA 0.049 4.398 4.350 -0.000 0.000 0.261 310 E C -1.596 175.004 176.600 -0.000 0.000 1.078 310 E CA 0.395 56.795 56.400 -0.000 0.000 1.828 310 E CB 0.035 29.735 29.700 -0.000 0.000 3.457 310 E HN -0.044 8.315 8.360 -0.001 0.000 1.008 311 P HA 0.018 4.438 4.420 0.001 0.000 0.222 311 P C -0.727 176.572 177.300 -0.001 0.000 1.153 311 P CA 0.610 63.710 63.100 -0.000 0.000 0.798 311 P CB 0.339 32.039 31.700 -0.000 0.000 0.796 312 L N -0.340 120.882 121.223 -0.002 0.000 2.500 312 L HA -0.195 4.144 4.340 -0.003 0.000 0.272 312 L C -0.700 176.169 176.870 -0.002 0.000 1.149 312 L CA 0.935 55.773 54.840 -0.003 0.000 0.897 312 L CB 0.055 42.112 42.059 -0.004 0.000 1.178 312 L HN -0.464 7.739 8.230 -0.002 0.025 0.473 313 I N 0.848 121.417 120.570 -0.001 0.000 3.859 313 I HA 0.023 4.193 4.170 -0.000 0.000 0.266 313 I C -0.746 175.371 176.117 -0.000 0.000 1.132 313 I CA -0.491 60.809 61.300 -0.000 0.000 1.361 313 I CB 1.338 39.339 38.000 0.002 0.000 1.690 313 I HN 0.138 8.347 8.210 -0.002 0.000 0.424 314 K N -0.621 119.779 120.400 0.000 0.000 6.357 314 K HA -0.216 4.105 4.320 0.001 0.000 0.664 314 K C -1.233 175.370 176.600 0.005 0.000 1.803 314 K CA 0.782 57.069 56.287 0.000 0.000 1.595 314 K CB -0.179 32.318 32.500 -0.006 0.000 1.816 314 K HN 0.061 8.312 8.250 0.001 0.000 0.323 315 K N 0.276 120.682 120.400 0.010 0.000 2.474 315 K HA 0.003 4.330 4.320 0.012 0.000 0.204 315 K C -0.726 175.889 176.600 0.024 0.000 1.220 315 K CA -0.146 56.149 56.287 0.015 0.000 0.966 315 K CB 0.800 33.308 32.500 0.014 0.000 1.049 315 K HN -0.150 8.107 8.250 0.012 0.000 0.554 316 L N 2.526 123.766 121.223 0.029 0.000 2.276 316 L HA 0.007 4.376 4.340 0.049 0.000 0.286 316 L C -0.796 176.112 176.870 0.063 0.000 1.061 316 L CA 0.091 54.961 54.840 0.049 0.000 0.807 316 L CB 0.610 42.701 42.059 0.054 0.000 1.177 316 L HN -0.517 7.728 8.230 0.024 0.000 0.429 317 K N 0.817 121.270 120.400 0.088 0.000 3.072 317 K HA 0.159 4.566 4.320 0.145 0.000 0.216 317 K C -1.207 175.496 176.600 0.171 0.000 1.253 317 K CA -0.381 55.979 56.287 0.123 0.000 0.891 317 K CB -1.161 31.374 32.500 0.058 0.000 1.224 317 K HN 0.312 8.610 8.250 0.081 0.000 0.570 318 K N 1.606 122.142 120.400 0.227 0.000 2.395 318 K HA 0.548 4.928 4.320 0.099 0.000 0.247 318 K C -2.585 174.033 176.600 0.030 0.000 0.973 318 K CA -2.788 53.571 56.287 0.121 0.000 0.828 318 K CB 1.098 33.630 32.500 0.053 0.000 1.272 318 K HN -0.038 8.379 8.250 0.279 0.000 0.439 319 P HA 0.248 4.291 4.420 -0.630 0.000 0.275 319 P C -2.409 174.679 177.300 -0.353 0.000 1.227 319 P CA -1.596 61.300 63.100 -0.341 0.000 0.781 319 P CB -0.453 31.130 31.700 -0.195 0.000 0.906 320 P HA -0.010 4.377 4.420 -0.196 -0.085 0.276 320 P C 0.329 177.495 177.300 -0.222 0.000 1.243 320 P CA -0.654 62.259 63.100 -0.313 0.000 0.768 320 P CB 0.816 32.308 31.700 -0.346 0.000 0.856 321 T N 3.491 117.966 114.554 -0.131 0.000 2.788 321 T HA -0.207 4.064 4.350 -0.132 0.000 0.333 321 T C 1.330 175.966 174.700 -0.107 0.000 1.090 321 T CA -1.099 60.933 62.100 -0.113 0.000 1.094 321 T CB 1.473 70.298 68.868 -0.072 0.000 0.999 321 T HN 0.107 8.288 8.240 -0.099 0.000 0.549 322 D N 2.478 122.793 120.400 -0.142 0.000 2.158 322 D HA -0.337 4.205 4.640 -0.163 0.000 0.197 322 D C 2.120 178.413 176.300 -0.011 0.000 0.995 322 D CA 3.359 57.268 54.000 -0.152 0.000 0.846 322 D CB -0.728 39.902 40.800 -0.283 0.000 0.941 322 D HN 0.528 8.802 8.370 -0.161 0.000 0.456 323 E N -0.372 119.818 120.200 -0.016 0.000 2.118 323 E HA -0.421 3.951 4.350 0.037 0.000 0.195 323 E C 2.284 178.923 176.600 0.065 0.000 0.992 323 E CA 3.170 59.586 56.400 0.026 0.000 0.804 323 E CB -0.071 29.633 29.700 0.007 0.000 0.741 323 E HN -0.392 7.926 8.360 -0.046 0.014 0.458 324 E N -0.515 119.722 120.200 0.062 0.000 2.033 324 E HA -0.229 4.195 4.350 0.124 0.000 0.189 324 E C 2.363 179.102 176.600 0.232 0.000 0.979 324 E CA 2.700 59.178 56.400 0.129 0.000 0.802 324 E CB 0.203 29.963 29.700 0.101 0.000 0.763 324 E HN -0.378 7.878 8.360 0.020 0.116 0.449 325 L N 0.016 121.340 121.223 0.169 0.000 1.978 325 L HA -0.457 4.095 4.340 0.354 0.000 0.218 325 L C 2.194 179.247 176.870 0.304 0.000 1.075 325 L CA 3.573 58.560 54.840 0.245 0.000 0.767 325 L CB -0.306 41.861 42.059 0.181 0.000 0.890 325 L HN -0.149 8.107 8.230 0.043 0.000 0.434 326 K N -2.474 118.114 120.400 0.312 0.000 2.044 326 K HA -0.467 3.959 4.320 0.177 0.000 0.210 326 K C 2.176 178.858 176.600 0.137 0.000 1.049 326 K CA 3.203 59.630 56.287 0.232 0.000 0.927 326 K CB -0.550 32.108 32.500 0.264 0.000 0.713 326 K HN -0.116 8.333 8.250 0.332 0.000 0.443 327 E N -1.655 118.624 120.200 0.133 0.000 2.049 327 E HA -0.329 4.060 4.350 0.065 0.000 0.198 327 E C 2.350 178.995 176.600 0.074 0.000 1.007 327 E CA 3.169 59.622 56.400 0.089 0.000 0.809 327 E CB -0.641 29.113 29.700 0.090 0.000 0.749 327 E HN -0.590 7.796 8.360 0.147 0.062 0.450 328 T N 1.494 116.115 114.554 0.113 0.000 2.635 328 T HA -0.379 3.962 4.350 -0.015 0.000 0.267 328 T C 2.348 177.061 174.700 0.022 0.000 1.040 328 T CA 4.587 66.713 62.100 0.043 0.000 1.156 328 T CB -0.439 68.479 68.868 0.085 0.000 0.863 328 T HN -0.245 8.110 8.240 0.192 0.000 0.430 329 I N 0.948 121.542 120.570 0.041 0.000 2.142 329 I HA -0.588 3.561 4.170 -0.036 0.000 0.240 329 I C 1.809 177.915 176.117 -0.018 0.000 1.078 329 I CA 4.404 65.693 61.300 -0.018 0.000 1.343 329 I CB -0.463 37.502 38.000 -0.058 0.000 1.046 329 I HN -0.467 7.799 8.210 0.093 0.000 0.405 330 K N -0.897 119.503 120.400 0.001 0.000 2.242 330 K HA -0.416 3.900 4.320 -0.008 0.000 0.206 330 K C 1.982 178.578 176.600 -0.007 0.000 1.045 330 K CA 3.289 59.576 56.287 -0.000 0.000 0.930 330 K CB -0.476 32.035 32.500 0.018 0.000 0.726 330 K HN 0.423 8.578 8.250 0.020 0.107 0.462 331 K N -1.784 118.611 120.400 -0.008 0.000 2.186 331 K HA -0.152 4.161 4.320 -0.011 0.000 0.202 331 K C 2.194 178.780 176.600 -0.024 0.000 1.052 331 K CA 2.312 58.590 56.287 -0.015 0.000 0.965 331 K CB -0.039 32.450 32.500 -0.017 0.000 0.746 331 K HN -0.665 7.428 8.250 -0.002 0.156 0.457 332 L N -1.048 120.157 121.223 -0.031 0.000 1.973 332 L HA -0.231 4.086 4.340 -0.038 0.000 0.208 332 L C 2.560 179.410 176.870 -0.033 0.000 1.073 332 L CA 3.129 57.946 54.840 -0.038 0.000 0.746 332 L CB -0.282 41.746 42.059 -0.052 0.000 0.891 332 L HN 0.195 8.276 8.230 -0.029 0.131 0.433 333 L N -3.688 117.515 121.223 -0.034 0.000 2.079 333 L HA -0.277 4.046 4.340 -0.029 0.000 0.210 333 L C 1.861 178.718 176.870 -0.022 0.000 1.081 333 L CA 3.137 57.959 54.840 -0.029 0.000 0.752 333 L CB -1.763 40.277 42.059 -0.031 0.000 0.896 333 L HN -0.459 7.748 8.230 -0.038 0.000 0.433 334 A N -1.212 121.596 122.820 -0.020 0.000 2.178 334 A HA -0.185 4.125 4.320 -0.015 0.000 0.218 334 A C 0.783 178.358 177.584 -0.015 0.000 1.157 334 A CA 2.134 54.161 52.037 -0.016 0.000 0.689 334 A CB -0.399 18.594 19.000 -0.013 0.000 0.787 334 A HN -0.345 7.780 8.150 -0.021 0.012 0.465 335 S N -4.869 110.821 115.700 -0.018 0.000 2.663 335 S HA 0.131 4.593 4.470 -0.014 0.000 0.243 335 S C -0.721 173.869 174.600 -0.016 0.000 1.009 335 S CA -0.117 58.073 58.200 -0.016 0.000 0.988 335 S CB 1.133 64.322 63.200 -0.018 0.000 0.896 335 S HN -0.016 8.075 8.310 -0.021 0.207 0.502 336 A N 1.273 124.083 122.820 -0.016 0.000 2.612 336 A HA 0.155 4.467 4.320 -0.012 0.000 0.293 336 A C -2.470 175.107 177.584 -0.011 0.000 1.075 336 A CA -0.209 51.820 52.037 -0.014 0.000 0.680 336 A CB 2.618 21.606 19.000 -0.019 0.000 1.279 336 A HN -0.302 7.665 8.150 -0.017 0.173 0.411 337 N N 0.217 118.913 118.700 -0.007 0.000 2.475 337 N HA 0.044 4.784 4.740 -0.000 0.000 0.267 337 N C 1.705 177.216 175.510 0.001 0.000 1.169 337 N CA -0.019 53.031 53.050 -0.001 0.000 0.947 337 N CB -0.008 38.481 38.487 0.003 0.000 1.061 337 N HN 0.368 8.743 8.380 -0.007 0.000 0.466 338 L N 4.779 126.005 121.223 0.005 0.000 2.013 338 L HA -0.359 3.980 4.340 -0.003 0.000 0.212 338 L C 1.870 178.754 176.870 0.022 0.000 1.073 338 L CA 3.553 58.399 54.840 0.009 0.000 0.753 338 L CB -0.248 41.819 42.059 0.014 0.000 0.890 338 L HN 0.619 8.851 8.230 0.003 0.000 0.432 339 E N -3.211 117.013 120.200 0.039 0.000 2.409 339 E HA -0.168 4.205 4.350 0.038 0.000 0.198 339 E C 0.700 177.307 176.600 0.012 0.000 1.024 339 E CA 1.767 58.188 56.400 0.034 0.000 0.861 339 E CB -0.243 29.484 29.700 0.044 0.000 0.788 339 E HN 0.198 8.585 8.360 0.046 0.000 0.521 340 E N -3.012 117.192 120.200 0.007 0.000 2.498 340 E HA 0.058 4.407 4.350 -0.002 0.000 0.203 340 E C -0.652 175.944 176.600 -0.007 0.000 1.013 340 E CA -0.483 55.916 56.400 -0.001 0.000 0.927 340 E CB 1.210 30.909 29.700 -0.001 0.000 1.012 340 E HN -0.428 7.732 8.360 0.009 0.206 0.482 341 V N -0.014 119.895 119.914 -0.009 0.000 2.630 341 V HA 0.054 4.162 4.120 -0.021 0.000 0.305 341 V C -1.313 174.769 176.094 -0.021 0.000 1.046 341 V CA -0.700 61.589 62.300 -0.019 0.000 0.934 341 V CB 1.827 33.636 31.823 -0.023 0.000 1.003 341 V HN -0.554 7.454 8.190 -0.004 0.180 0.451 342 T N -0.202 114.335 114.554 -0.027 0.000 2.924 342 T HA 0.330 4.667 4.350 -0.022 0.000 0.291 342 T C 0.861 175.537 174.700 -0.040 0.000 1.045 342 T CA -2.191 59.893 62.100 -0.027 0.000 1.015 342 T CB 3.518 72.373 68.868 -0.021 0.000 1.103 342 T HN -0.175 8.046 8.240 -0.031 0.000 0.496 343 M N -0.087 119.491 119.600 -0.037 0.000 2.267 343 M HA -0.390 4.051 4.480 -0.065 0.000 0.263 343 M C 1.610 177.875 176.300 -0.058 0.000 1.063 343 M CA 3.926 59.196 55.300 -0.050 0.000 1.090 343 M CB -0.838 31.742 32.600 -0.033 0.000 1.392 343 M HN 0.517 8.791 8.290 -0.028 0.000 0.422 344 K N -0.730 119.645 120.400 -0.041 0.000 2.057 344 K HA -0.348 3.954 4.320 -0.031 0.000 0.206 344 K C 2.120 178.679 176.600 -0.068 0.000 1.050 344 K CA 3.202 59.465 56.287 -0.039 0.000 0.935 344 K CB -0.601 31.888 32.500 -0.018 0.000 0.715 344 K HN 0.075 8.276 8.250 -0.031 0.031 0.439 345 Q N -1.060 118.701 119.800 -0.065 0.000 2.119 345 Q HA -0.284 4.017 4.340 -0.066 0.000 0.201 345 Q C 2.572 178.500 176.000 -0.119 0.000 0.972 345 Q CA 3.099 58.857 55.803 -0.075 0.000 0.847 345 Q CB -0.005 28.701 28.738 -0.054 0.000 0.903 345 Q HN -0.755 7.402 8.270 -0.051 0.083 0.433 346 I N -0.053 120.440 120.570 -0.129 0.000 2.179 346 I HA -0.372 3.712 4.170 -0.143 0.000 0.242 346 I C 2.039 177.980 176.117 -0.295 0.000 1.088 346 I CA 2.165 63.364 61.300 -0.168 0.000 1.357 346 I CB -1.278 36.635 38.000 -0.144 0.000 1.051 346 I HN -0.459 7.689 8.210 -0.104 0.000 0.409 347 C N -0.846 118.239 119.300 -0.359 0.000 2.429 347 C HA -0.532 3.324 4.460 -1.007 0.000 0.277 347 C C 2.058 176.385 174.990 -1.104 0.000 1.262 347 C CA 5.247 63.772 59.018 -0.821 0.000 1.733 347 C CB -0.295 27.216 27.740 -0.382 0.000 2.010 347 C HN -0.350 7.739 8.230 -0.235 0.000 0.483 348 K N -0.118 120.023 120.400 -0.432 0.000 1.985 348 K HA -0.332 3.960 4.320 -0.048 0.000 0.210 348 K C 2.371 178.873 176.600 -0.164 0.000 1.047 348 K CA 3.081 59.256 56.287 -0.187 0.000 0.932 348 K CB -0.509 31.945 32.500 -0.076 0.000 0.716 348 K HN -0.583 7.498 8.250 -0.282 0.000 0.439 349 K N -0.656 119.650 120.400 -0.156 0.000 2.002 349 K HA -0.242 4.042 4.320 -0.059 0.000 0.209 349 K C 2.597 179.135 176.600 -0.104 0.000 1.048 349 K CA 2.861 59.088 56.287 -0.100 0.000 0.930 349 K CB -0.339 32.106 32.500 -0.093 0.000 0.714 349 K HN -0.486 7.668 8.250 -0.161 0.000 0.438 350 V N 0.152 119.967 119.914 -0.164 0.000 2.233 350 V HA -0.641 3.479 4.120 0.001 0.000 0.252 350 V C 1.934 178.120 176.094 0.154 0.000 1.063 350 V CA 4.455 66.734 62.300 -0.036 0.000 1.032 350 V CB 0.047 31.804 31.823 -0.111 0.000 0.645 350 V HN 0.113 8.168 8.190 -0.225 0.000 0.446 351 Y N -3.309 117.066 120.300 0.126 0.000 2.151 351 Y HA -0.332 4.361 4.550 0.238 0.000 0.284 351 Y C 3.481 179.425 175.900 0.074 0.000 1.166 351 Y CA 0.086 58.271 58.100 0.143 0.000 1.163 351 Y CB -1.649 36.866 38.460 0.093 0.000 0.974 351 Y HN -0.351 7.631 8.280 -0.498 0.000 0.511 352 E N -0.811 119.488 120.200 0.165 0.000 2.114 352 E HA -0.406 3.988 4.350 0.074 0.000 0.199 352 E C 1.055 177.651 176.600 -0.008 0.000 1.008 352 E CA 2.936 59.370 56.400 0.058 0.000 0.810 352 E CB -0.548 29.155 29.700 0.005 0.000 0.739 352 E HN -0.354 7.990 8.360 0.128 0.092 0.456 353 N N -4.797 113.832 118.700 -0.119 0.000 2.422 353 N HA -0.034 4.587 4.740 -0.198 0.000 0.181 353 N C -0.197 175.083 175.510 -0.384 0.000 1.080 353 N CA 1.034 53.883 53.050 -0.336 0.000 0.893 353 N CB 1.005 39.139 38.487 -0.587 0.000 0.973 353 N HN -0.435 7.773 8.380 -0.106 0.108 0.456 354 Y N -2.527 117.919 120.300 0.243 0.000 2.480 354 Y HA 0.284 5.189 4.550 0.592 0.000 0.356 354 Y C -1.318 174.750 175.900 0.280 0.000 0.922 354 Y CA -3.535 54.799 58.100 0.390 0.000 1.146 354 Y CB -1.068 37.594 38.460 0.336 0.000 1.185 354 Y HN -0.047 8.108 8.280 0.139 0.209 0.624 355 P HA -0.075 4.407 4.420 0.104 0.000 0.214 355 P C 0.503 177.783 177.300 -0.033 0.000 1.162 355 P CA 1.709 64.860 63.100 0.085 0.000 0.871 355 P CB 0.265 31.983 31.700 0.029 0.000 0.783 356 T N -2.843 111.576 114.554 -0.226 0.000 4.029 356 T HA -0.137 4.070 4.350 -0.239 0.000 0.226 356 T C -1.473 172.786 174.700 -0.734 0.000 0.838 356 T CA -0.037 61.801 62.100 -0.436 0.000 0.907 356 T CB -1.563 66.998 68.868 -0.512 0.000 1.296 356 T HN 0.008 8.120 8.240 -0.214 0.000 0.711 357 Y N 0.055 120.386 120.300 0.052 0.000 2.581 357 Y HA 0.011 4.573 4.550 0.020 0.000 0.337 357 Y C -0.622 175.273 175.900 -0.009 0.000 1.108 357 Y CA -1.242 56.877 58.100 0.032 0.000 1.033 357 Y CB 3.360 41.861 38.460 0.068 0.000 1.318 357 Y HN -0.234 7.961 8.280 0.010 0.091 0.459 358 D N 4.058 124.557 120.400 0.165 0.000 3.179 358 D HA 0.136 4.785 4.640 0.016 0.000 0.267 358 D C -1.048 175.270 176.300 0.030 0.000 1.348 358 D CA -0.486 53.545 54.000 0.053 0.000 0.897 358 D CB -1.255 39.568 40.800 0.038 0.000 1.062 358 D HN 0.336 8.831 8.370 0.209 0.000 0.494 359 L N 0.722 121.966 121.223 0.035 0.000 2.774 359 L HA -0.160 4.178 4.340 -0.004 0.000 0.279 359 L C 0.078 176.962 176.870 0.023 0.000 1.137 359 L CA 1.245 56.098 54.840 0.022 0.000 1.021 359 L CB -1.453 40.651 42.059 0.074 0.000 1.366 359 L HN -0.408 7.795 8.230 0.072 0.070 0.471 360 T N 3.759 118.326 114.554 0.021 0.000 3.205 360 T HA 0.006 4.372 4.350 0.026 0.000 0.238 360 T C 1.521 176.249 174.700 0.046 0.000 0.974 360 T CA 1.473 63.589 62.100 0.027 0.000 1.246 360 T CB 0.519 69.394 68.868 0.011 0.000 1.007 360 T HN -0.054 8.194 8.240 0.013 0.000 0.414 361 E N 1.809 122.029 120.200 0.035 0.000 2.033 361 E HA -0.171 4.209 4.350 0.050 0.000 0.189 361 E C 1.870 178.519 176.600 0.080 0.000 0.979 361 E CA 3.415 59.842 56.400 0.044 0.000 0.802 361 E CB -0.256 29.452 29.700 0.014 0.000 0.763 361 E HN 0.548 8.919 8.360 0.019 0.000 0.449 362 R N -1.505 119.032 120.500 0.061 0.000 2.200 362 R HA -0.291 4.127 4.340 0.131 0.000 0.234 362 R C 1.657 178.108 176.300 0.252 0.000 1.127 362 R CA 3.230 59.409 56.100 0.132 0.000 0.989 362 R CB -0.731 29.577 30.300 0.013 0.000 0.869 362 R HN 0.322 8.605 8.270 0.021 0.000 0.459 363 K N -0.484 120.013 120.400 0.161 0.000 1.984 363 K HA -0.307 4.133 4.320 0.199 0.000 0.209 363 K C 1.595 178.280 176.600 0.141 0.000 1.046 363 K CA 3.033 59.429 56.287 0.180 0.000 0.934 363 K CB -0.691 31.921 32.500 0.188 0.000 0.717 363 K HN -0.412 7.767 8.250 0.112 0.138 0.438 364 D N -0.890 119.587 120.400 0.129 0.000 2.203 364 D HA -0.292 4.393 4.640 0.075 0.000 0.199 364 D C 2.424 178.789 176.300 0.109 0.000 0.997 364 D CA 3.245 57.305 54.000 0.100 0.000 0.863 364 D CB -0.611 40.244 40.800 0.093 0.000 0.928 364 D HN -0.691 7.752 8.370 0.122 0.000 0.458 365 F N 0.814 120.774 119.950 0.016 0.000 2.084 365 F HA -0.366 4.165 4.527 0.005 0.000 0.296 365 F C 0.738 176.545 175.800 0.011 0.000 1.111 365 F CA 2.729 60.733 58.000 0.006 0.000 1.224 365 F CB -0.051 38.944 39.000 -0.007 0.000 0.991 365 F HN -0.872 7.480 8.300 0.302 0.130 0.471 366 I N 0.070 120.242 120.570 -0.663 0.000 2.065 366 I HA -0.759 2.749 4.170 -1.103 0.000 0.236 366 I C 1.628 177.502 176.117 -0.405 0.000 1.028 366 I CA 4.815 65.707 61.300 -0.680 0.000 1.299 366 I CB -0.317 37.553 38.000 -0.216 0.000 1.015 366 I HN -0.129 8.008 8.210 -0.123 0.000 0.396 367 K N -1.584 118.693 120.400 -0.204 0.000 2.089 367 K HA -0.485 3.753 4.320 -0.137 0.000 0.210 367 K C 2.310 178.831 176.600 -0.132 0.000 1.048 367 K CA 3.574 59.781 56.287 -0.134 0.000 0.926 367 K CB -0.512 31.953 32.500 -0.059 0.000 0.714 367 K HN -0.603 7.567 8.250 -0.134 0.000 0.448 368 T N 0.959 115.437 114.554 -0.128 0.000 2.915 368 T HA -0.236 4.087 4.350 -0.044 0.000 0.269 368 T C 2.154 176.784 174.700 -0.117 0.000 1.071 368 T CA 4.769 66.823 62.100 -0.076 0.000 1.132 368 T CB -0.427 68.439 68.868 -0.004 0.000 0.878 368 T HN -0.465 7.621 8.240 -0.126 0.079 0.479 369 T N 3.475 117.868 114.554 -0.269 0.000 2.746 369 T HA -0.294 3.984 4.350 -0.120 0.000 0.267 369 T C 1.800 176.421 174.700 -0.132 0.000 1.039 369 T CA 4.597 66.554 62.100 -0.237 0.000 1.142 369 T CB -0.156 68.405 68.868 -0.510 0.000 0.866 369 T HN 0.305 8.046 8.240 -0.423 0.245 0.444 370 V N 0.952 120.783 119.914 -0.138 0.000 2.379 370 V HA -0.313 3.765 4.120 -0.069 0.000 0.243 370 V C 1.132 177.196 176.094 -0.051 0.000 1.035 370 V CA 2.866 65.116 62.300 -0.084 0.000 1.035 370 V CB -0.680 31.088 31.823 -0.092 0.000 0.673 370 V HN -0.621 7.460 8.190 -0.182 0.000 0.457 371 K N 0.030 120.399 120.400 -0.052 0.000 2.160 371 K HA -0.438 3.870 4.320 -0.019 0.000 0.206 371 K C 2.425 179.019 176.600 -0.009 0.000 1.047 371 K CA 3.958 60.229 56.287 -0.026 0.000 0.930 371 K CB -0.256 32.228 32.500 -0.026 0.000 0.720 371 K HN -0.163 8.043 8.250 -0.073 0.000 0.450 372 E N -1.918 118.274 120.200 -0.012 0.000 2.230 372 E HA -0.193 4.166 4.350 0.014 0.000 0.192 372 E C 2.043 178.649 176.600 0.010 0.000 0.987 372 E CA 2.370 58.774 56.400 0.006 0.000 0.841 372 E CB 0.112 29.818 29.700 0.010 0.000 0.783 372 E HN -0.434 7.887 8.360 -0.030 0.021 0.481 373 L N -1.061 120.159 121.223 -0.004 0.000 2.313 373 L HA -0.095 4.242 4.340 -0.005 0.000 0.214 373 L C 1.040 177.918 176.870 0.013 0.000 1.119 373 L CA 2.700 57.537 54.840 -0.005 0.000 0.809 373 L CB -0.103 41.943 42.059 -0.021 0.000 0.933 373 L HN -0.801 7.278 8.230 -0.018 0.140 0.449 374 I N -3.239 117.347 120.570 0.025 0.000 2.852 374 I HA -0.308 3.908 4.170 0.076 0.000 0.264 374 I C 1.053 177.234 176.117 0.106 0.000 1.179 374 I CA 2.540 63.876 61.300 0.061 0.000 1.480 374 I CB 0.288 38.306 38.000 0.030 0.000 1.111 374 I HN 0.145 8.223 8.210 0.010 0.139 0.441 375 S N -1.040 114.705 115.700 0.075 0.000 2.475 375 S HA -0.071 4.443 4.470 0.073 0.000 0.224 375 S C 0.779 175.453 174.600 0.123 0.000 1.042 375 S CA 2.562 60.810 58.200 0.081 0.000 0.935 375 S CB 0.707 63.930 63.200 0.039 0.000 0.801 375 S HN -0.752 7.489 8.310 0.048 0.098 0.509 376 L N -1.073 120.205 121.223 0.092 0.000 2.808 376 L HA 0.141 4.539 4.340 0.096 0.000 0.246 376 L C -0.876 176.011 176.870 0.029 0.000 1.153 376 L CA 0.513 55.398 54.840 0.074 0.000 0.956 376 L CB 1.213 43.295 42.059 0.038 0.000 1.270 376 L HN -0.116 8.045 8.230 0.064 0.107 0.528 377 E N -3.422 116.781 120.200 0.006 0.000 3.303 377 E HA 0.120 4.313 4.350 -0.262 0.000 0.142 377 E C -1.197 175.263 176.600 -0.233 0.000 0.921 377 E CA -0.609 55.694 56.400 -0.161 0.000 1.460 377 E CB 0.891 30.543 29.700 -0.080 0.000 1.036 377 E HN -0.572 7.778 8.360 0.082 0.059 0.407 378 H N 0.000 119.066 119.070 -0.007 0.000 2.539 378 H HA 0.000 4.549 4.556 -0.011 0.000 0.296 378 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 378 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 378 H HN 0.000 8.371 8.280 0.151 0.000 0.496