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 1tty_1_A DATA FIRST_RESID 313 DATA SEQUENCE KEAMRMLMRE ELEKVLKTLS PREAMVLRMR YGLLDGKPKT LEEVGQYFNV DATA SEQUENCE TRERIRQIEV KALRKLRHPS RSKYLKSLLS LMDENEG 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 313 K HA 0.000 4.321 4.320 0.001 0.000 0.191 313 K C 0.000 176.601 176.600 0.001 0.000 0.988 313 K CA 0.000 56.288 56.287 0.001 0.000 0.838 313 K CB 0.000 32.501 32.500 0.001 0.000 1.064 314 E N 1.465 121.665 120.200 0.002 0.000 2.413 314 E HA -0.147 4.204 4.350 0.002 0.000 0.263 314 E C -0.387 176.214 176.600 0.002 0.000 1.015 314 E CA 0.963 57.364 56.400 0.002 0.000 0.916 314 E CB 0.036 29.737 29.700 0.002 0.000 0.947 314 E HN -0.024 8.337 8.360 0.001 0.000 0.440 315 A N 3.166 125.987 122.820 0.002 0.000 2.872 315 A HA -0.249 4.073 4.320 0.003 0.000 0.273 315 A C -1.072 176.514 177.584 0.003 0.000 1.442 315 A CA 0.964 53.003 52.037 0.003 0.000 0.801 315 A CB -0.982 18.019 19.000 0.003 0.000 1.031 315 A HN 0.517 8.669 8.150 0.002 0.000 0.582 316 M N -1.740 117.861 119.600 0.002 0.000 2.364 316 M HA 0.140 4.621 4.480 0.003 0.000 0.334 316 M C -1.042 175.260 176.300 0.002 0.000 1.107 316 M CA 0.232 55.533 55.300 0.002 0.000 0.988 316 M CB 0.811 33.412 32.600 0.002 0.000 1.673 316 M HN -0.309 7.960 8.290 0.002 0.022 0.441 317 R N 3.347 123.848 120.500 0.003 0.000 5.266 317 R HA 0.107 4.448 4.340 0.002 0.000 0.074 317 R C -0.645 175.656 176.300 0.003 0.000 0.697 317 R CA 0.103 56.205 56.100 0.002 0.000 1.217 317 R CB 0.159 30.461 30.300 0.003 0.000 1.389 317 R HN 0.311 8.582 8.270 0.003 0.000 0.392 318 M N 0.239 119.841 119.600 0.004 0.000 2.249 318 M HA -0.211 4.273 4.480 0.005 0.000 0.198 318 M C 0.064 176.366 176.300 0.003 0.000 0.394 318 M CA -0.031 55.271 55.300 0.004 0.000 0.427 318 M CB -0.621 31.982 32.600 0.004 0.000 1.307 318 M HN 0.080 8.373 8.290 0.004 0.000 0.924 319 L N -2.046 119.179 121.223 0.003 0.000 2.012 319 L HA -0.176 4.165 4.340 0.000 0.000 0.210 319 L C 0.930 177.801 176.870 0.002 0.000 1.073 319 L CA 1.938 56.779 54.840 0.001 0.000 0.748 319 L CB -0.196 41.863 42.059 0.000 0.000 0.891 319 L HN -0.259 7.973 8.230 0.004 0.000 0.431 320 M N -5.295 114.308 119.600 0.004 0.000 2.635 320 M HA 0.079 4.562 4.480 0.005 0.000 0.283 320 M C -1.383 174.924 176.300 0.011 0.000 1.014 320 M CA 0.227 55.530 55.300 0.006 0.000 0.850 320 M CB 1.073 33.674 32.600 0.002 0.000 1.798 320 M HN -0.694 7.600 8.290 0.006 0.000 0.552 321 R N -0.092 120.415 120.500 0.012 0.000 2.470 321 R HA 0.131 4.483 4.340 0.021 0.000 0.354 321 R C -0.905 175.405 176.300 0.016 0.000 1.058 321 R CA -0.023 56.087 56.100 0.016 0.000 1.183 321 R CB 0.554 30.863 30.300 0.014 0.000 1.398 321 R HN 0.244 8.520 8.270 0.010 0.000 0.679 322 E N 0.939 121.148 120.200 0.016 0.000 2.052 322 E HA -0.089 4.271 4.350 0.016 0.000 0.192 322 E C 1.112 177.725 176.600 0.021 0.000 0.958 322 E CA 2.031 58.441 56.400 0.016 0.000 0.835 322 E CB 0.427 30.135 29.700 0.013 0.000 0.811 322 E HN 0.179 8.547 8.360 0.014 0.000 0.462 323 E N 0.200 120.412 120.200 0.020 0.000 2.118 323 E HA -0.222 4.143 4.350 0.026 0.000 0.195 323 E C 2.386 179.007 176.600 0.034 0.000 0.992 323 E CA 2.796 59.209 56.400 0.023 0.000 0.804 323 E CB -0.587 29.119 29.700 0.010 0.000 0.741 323 E HN 0.282 8.651 8.360 0.016 0.000 0.458 324 L N -2.973 118.276 121.223 0.044 0.000 2.046 324 L HA -0.350 4.033 4.340 0.071 0.000 0.208 324 L C 2.125 179.006 176.870 0.018 0.000 1.077 324 L CA 3.344 58.214 54.840 0.049 0.000 0.747 324 L CB -0.761 41.334 42.059 0.060 0.000 0.896 324 L HN -0.070 8.169 8.230 0.040 0.015 0.432 325 E N -0.903 119.308 120.200 0.019 0.000 2.072 325 E HA -0.285 4.070 4.350 0.008 0.000 0.190 325 E C 2.511 179.124 176.600 0.022 0.000 0.982 325 E CA 3.024 59.433 56.400 0.015 0.000 0.803 325 E CB -0.400 29.309 29.700 0.014 0.000 0.755 325 E HN -0.545 7.745 8.360 0.023 0.083 0.453 326 K N -1.879 118.539 120.400 0.030 0.000 2.147 326 K HA -0.222 4.120 4.320 0.036 0.000 0.205 326 K C 2.682 179.317 176.600 0.058 0.000 1.049 326 K CA 2.155 58.467 56.287 0.041 0.000 0.936 326 K CB -0.412 32.114 32.500 0.044 0.000 0.722 326 K HN -0.011 8.256 8.250 0.028 0.000 0.446 327 V N -0.107 119.843 119.914 0.060 0.000 2.379 327 V HA -0.290 3.919 4.120 0.148 0.000 0.243 327 V C 0.792 176.926 176.094 0.066 0.000 1.035 327 V CA 2.812 65.170 62.300 0.096 0.000 1.035 327 V CB 0.262 32.127 31.823 0.071 0.000 0.673 327 V HN -0.504 7.696 8.190 0.043 0.017 0.457 328 L N -1.698 119.536 121.223 0.018 0.000 2.127 328 L HA -0.307 4.025 4.340 -0.015 0.000 0.211 328 L C 0.793 177.669 176.870 0.010 0.000 1.089 328 L CA 2.583 57.420 54.840 -0.004 0.000 0.757 328 L CB -0.081 41.963 42.059 -0.026 0.000 0.899 328 L HN -0.527 7.708 8.230 0.008 0.000 0.434 329 K N -6.103 114.309 120.400 0.019 0.000 2.211 329 K HA -0.256 4.069 4.320 0.009 0.000 0.204 329 K C 1.426 178.039 176.600 0.021 0.000 1.047 329 K CA 2.312 58.609 56.287 0.018 0.000 0.935 329 K CB -0.156 32.356 32.500 0.021 0.000 0.728 329 K HN -0.692 7.552 8.250 0.024 0.021 0.452 330 T N -2.473 112.101 114.554 0.035 0.000 2.976 330 T HA -0.055 4.311 4.350 0.025 0.000 0.257 330 T C -0.185 174.529 174.700 0.022 0.000 1.051 330 T CA 1.409 63.529 62.100 0.033 0.000 1.141 330 T CB 1.139 70.036 68.868 0.048 0.000 0.881 330 T HN -0.493 7.749 8.240 0.047 0.026 0.461 331 L N 0.182 121.421 121.223 0.028 0.000 2.380 331 L HA 0.122 4.611 4.340 0.010 -0.142 0.273 331 L C 0.329 177.195 176.870 -0.007 0.000 1.138 331 L CA -0.558 54.290 54.840 0.013 0.000 0.832 331 L CB -0.567 41.505 42.059 0.022 0.000 1.124 331 L HN -0.773 7.481 8.230 0.041 0.000 0.454 332 S N 4.183 119.873 115.700 -0.017 0.000 2.608 332 S HA 0.108 4.567 4.470 -0.019 0.000 0.261 332 S C -0.515 174.064 174.600 -0.034 0.000 1.314 332 S CA -0.556 57.629 58.200 -0.025 0.000 0.992 332 S CB -0.430 62.752 63.200 -0.030 0.000 0.935 332 S HN -0.218 8.335 8.310 -0.018 -0.254 0.564 333 P HA -0.234 4.168 4.420 -0.029 0.000 0.216 333 P C 1.366 178.633 177.300 -0.055 0.000 1.153 333 P CA 2.784 65.863 63.100 -0.035 0.000 0.858 333 P CB 0.057 31.742 31.700 -0.025 0.000 0.789 334 R N -2.028 118.424 120.500 -0.079 0.000 2.073 334 R HA -0.154 4.088 4.340 -0.163 0.000 0.229 334 R C 2.381 178.587 176.300 -0.158 0.000 1.120 334 R CA 3.613 59.627 56.100 -0.143 0.000 0.967 334 R CB -0.486 29.723 30.300 -0.153 0.000 0.862 334 R HN 0.339 8.560 8.270 -0.066 0.009 0.436 335 E N -0.287 119.853 120.200 -0.101 0.000 2.047 335 E HA -0.253 4.042 4.350 -0.092 0.000 0.191 335 E C 1.906 178.469 176.600 -0.061 0.000 0.987 335 E CA 2.746 59.101 56.400 -0.075 0.000 0.799 335 E CB -0.349 29.327 29.700 -0.041 0.000 0.752 335 E HN 0.036 8.348 8.360 -0.080 0.000 0.449 336 A N -1.175 121.609 122.820 -0.059 0.000 1.933 336 A HA -0.233 4.032 4.320 -0.092 0.000 0.218 336 A C 1.997 179.530 177.584 -0.085 0.000 1.175 336 A CA 2.874 54.864 52.037 -0.079 0.000 0.628 336 A CB -0.531 18.427 19.000 -0.070 0.000 0.814 336 A HN 0.534 8.544 8.150 -0.054 0.108 0.444 337 M N -1.410 118.160 119.600 -0.051 0.000 2.108 337 M HA -0.299 4.193 4.480 0.019 0.000 0.261 337 M C 1.594 177.942 176.300 0.079 0.000 1.066 337 M CA 3.056 58.367 55.300 0.018 0.000 1.107 337 M CB -0.204 32.424 32.600 0.047 0.000 1.356 337 M HN -0.568 7.670 8.290 -0.063 0.015 0.406 338 V N -1.095 118.838 119.914 0.032 0.000 2.343 338 V HA -0.395 3.921 4.120 0.326 0.000 0.247 338 V C 1.776 177.916 176.094 0.077 0.000 1.051 338 V CA 3.463 65.836 62.300 0.121 0.000 1.036 338 V CB -0.488 31.360 31.823 0.042 0.000 0.654 338 V HN -0.715 7.432 8.190 -0.058 0.008 0.451 339 L N -2.057 119.150 121.223 -0.026 0.000 2.240 339 L HA -0.352 4.024 4.340 0.059 0.000 0.211 339 L C 2.297 179.022 176.870 -0.242 0.000 1.106 339 L CA 2.690 57.457 54.840 -0.122 0.000 0.793 339 L CB -1.008 40.868 42.059 -0.304 0.000 0.927 339 L HN -0.727 7.379 8.230 -0.053 0.093 0.446 340 R N -0.486 119.902 120.500 -0.187 0.000 2.083 340 R HA -0.406 3.802 4.340 -0.220 0.000 0.237 340 R C 2.536 178.844 176.300 0.013 0.000 1.137 340 R CA 3.744 59.773 56.100 -0.118 0.000 0.951 340 R CB -0.266 30.005 30.300 -0.049 0.000 0.851 340 R HN 0.161 8.129 8.270 -0.127 0.226 0.434 341 M N -1.691 117.936 119.600 0.045 0.000 2.099 341 M HA -0.395 4.090 4.480 0.007 0.000 0.262 341 M C 1.850 178.178 176.300 0.047 0.000 1.067 341 M CA 4.399 59.716 55.300 0.029 0.000 1.124 341 M CB -0.015 32.593 32.600 0.014 0.000 1.353 341 M HN -0.210 8.117 8.290 0.062 0.000 0.410 342 R N -1.317 119.246 120.500 0.106 0.000 2.127 342 R HA -0.286 4.327 4.340 0.068 -0.232 0.238 342 R C 2.141 178.576 176.300 0.227 0.000 1.134 342 R CA 2.777 58.968 56.100 0.151 0.000 0.975 342 R CB -0.044 30.379 30.300 0.205 0.000 0.865 342 R HN -0.505 7.768 8.270 0.104 0.060 0.447 343 Y N -5.966 114.320 120.300 -0.024 0.000 2.519 343 Y HA -0.162 4.367 4.550 -0.035 0.000 0.287 343 Y C 0.191 176.073 175.900 -0.029 0.000 1.128 343 Y CA 0.341 58.423 58.100 -0.030 0.000 1.282 343 Y CB 0.347 38.789 38.460 -0.030 0.000 1.027 343 Y HN -0.065 8.221 8.280 0.382 0.223 0.551 344 G N -2.167 106.708 108.800 0.125 0.000 2.132 344 G HA2 -0.321 3.768 3.960 0.021 0.000 0.234 344 G HA3 -0.321 3.692 3.960 0.034 -0.033 0.234 344 G C 0.413 175.345 174.900 0.053 0.000 0.989 344 G CA 0.460 45.591 45.100 0.052 0.000 0.676 344 G HN -0.527 7.668 8.290 0.129 0.173 0.522 345 L N -1.751 119.516 121.223 0.075 0.000 2.179 345 L HA -0.242 4.128 4.340 0.050 0.000 0.208 345 L C 1.062 177.950 176.870 0.030 0.000 1.096 345 L CA 1.575 56.446 54.840 0.052 0.000 0.779 345 L CB -0.239 41.849 42.059 0.047 0.000 0.922 345 L HN -0.041 8.212 8.230 0.105 0.040 0.443 346 L N -2.124 119.115 121.223 0.026 0.000 2.042 346 L HA -0.314 4.041 4.340 0.026 0.000 0.210 346 L C 1.091 177.972 176.870 0.019 0.000 1.076 346 L CA 2.577 57.431 54.840 0.023 0.000 0.749 346 L CB 0.453 42.524 42.059 0.020 0.000 0.893 346 L HN -0.697 7.551 8.230 0.029 0.000 0.432 347 D N -4.254 116.154 120.400 0.013 0.000 2.514 347 D HA 0.007 4.656 4.640 0.014 0.000 0.225 347 D C 0.422 176.727 176.300 0.010 0.000 1.159 347 D CA -0.019 53.988 54.000 0.011 0.000 0.823 347 D CB 0.988 41.793 40.800 0.008 0.000 1.097 347 D HN -0.525 7.850 8.370 0.009 0.000 0.519 348 G N -0.176 108.631 108.800 0.012 0.000 2.179 348 G HA2 -0.278 3.713 3.960 0.016 0.000 0.220 348 G HA3 -0.278 3.687 3.960 0.009 0.000 0.220 348 G C -1.487 173.416 174.900 0.005 0.000 0.990 348 G CA 0.053 45.160 45.100 0.011 0.000 0.646 348 G HN -0.229 7.980 8.290 0.015 0.089 0.517 349 K N -0.399 120.001 120.400 -0.000 0.000 2.425 349 K HA 0.334 4.649 4.320 -0.008 0.000 0.259 349 K C -2.312 174.280 176.600 -0.014 0.000 0.978 349 K CA -3.059 53.223 56.287 -0.009 0.000 0.883 349 K CB 0.520 33.011 32.500 -0.014 0.000 1.110 349 K HN -0.329 7.854 8.250 -0.001 0.066 0.436 350 P HA -0.003 4.442 4.420 0.010 -0.018 0.267 350 P C -1.033 176.250 177.300 -0.028 0.000 1.209 350 P CA -0.270 62.823 63.100 -0.012 0.000 0.763 350 P CB 0.436 32.120 31.700 -0.027 0.000 0.816 351 K N 3.291 123.671 120.400 -0.033 0.000 2.281 351 K HA 0.470 4.758 4.320 -0.053 0.000 0.242 351 K C -0.412 176.166 176.600 -0.036 0.000 0.971 351 K CA -1.722 54.529 56.287 -0.058 0.000 0.834 351 K CB 3.679 36.103 32.500 -0.127 0.000 1.181 351 K HN -0.212 8.029 8.250 -0.015 0.000 0.435 352 T N -1.376 113.157 114.554 -0.036 0.000 2.828 352 T HA 0.056 4.405 4.350 -0.002 0.000 0.290 352 T C 1.085 175.783 174.700 -0.004 0.000 1.019 352 T CA -0.905 61.188 62.100 -0.012 0.000 1.031 352 T CB 1.013 69.876 68.868 -0.008 0.000 1.001 352 T HN -0.067 8.146 8.240 -0.045 0.000 0.531 353 L N 0.411 121.648 121.223 0.024 0.000 2.127 353 L HA -0.386 3.986 4.340 0.054 0.000 0.211 353 L C 1.887 178.781 176.870 0.039 0.000 1.089 353 L CA 3.782 58.648 54.840 0.044 0.000 0.757 353 L CB -0.625 41.469 42.059 0.058 0.000 0.899 353 L HN 0.309 8.555 8.230 0.027 0.000 0.434 354 E N -1.786 118.430 120.200 0.027 0.000 2.130 354 E HA -0.523 3.856 4.350 0.048 0.000 0.196 354 E C 2.119 178.738 176.600 0.032 0.000 0.998 354 E CA 3.380 59.800 56.400 0.034 0.000 0.806 354 E CB -0.510 29.205 29.700 0.026 0.000 0.738 354 E HN 0.265 8.619 8.360 0.021 0.018 0.459 355 E N -2.206 117.979 120.200 -0.025 0.000 2.072 355 E HA -0.210 4.130 4.350 -0.017 0.000 0.190 355 E C 2.552 179.035 176.600 -0.194 0.000 0.982 355 E CA 2.261 58.588 56.400 -0.122 0.000 0.803 355 E CB -0.126 29.424 29.700 -0.249 0.000 0.755 355 E HN -0.521 7.710 8.360 -0.034 0.109 0.453 356 V N 0.348 120.196 119.914 -0.109 0.000 2.255 356 V HA -0.322 3.697 4.120 -0.168 0.000 0.243 356 V C 2.381 178.594 176.094 0.198 0.000 1.038 356 V CA 3.927 66.223 62.300 -0.007 0.000 1.008 356 V CB -0.165 31.712 31.823 0.091 0.000 0.645 356 V HN -0.673 7.399 8.190 -0.067 0.077 0.449 357 G N -2.532 106.382 108.800 0.191 0.000 2.446 357 G HA2 -0.365 3.727 3.960 0.308 0.000 0.217 357 G HA3 -0.365 3.758 3.960 0.157 -0.069 0.217 357 G C 1.465 176.494 174.900 0.215 0.000 1.168 357 G CA 2.265 47.500 45.100 0.225 0.000 0.771 357 G HN 0.448 8.708 8.290 0.127 0.106 0.551 358 Q N 0.851 120.750 119.800 0.165 0.000 2.226 358 Q HA -0.322 4.091 4.340 0.121 0.000 0.204 358 Q C 2.234 178.339 176.000 0.175 0.000 0.975 358 Q CA 2.405 58.299 55.803 0.152 0.000 0.866 358 Q CB -0.155 28.665 28.738 0.136 0.000 0.915 358 Q HN -0.575 7.777 8.270 0.137 0.000 0.440 359 Y N -2.482 117.779 120.300 -0.065 0.000 2.293 359 Y HA -0.274 4.183 4.550 -0.155 0.000 0.291 359 Y C 0.874 176.613 175.900 -0.269 0.000 1.137 359 Y CA 2.557 60.529 58.100 -0.215 0.000 1.202 359 Y CB 0.193 38.431 38.460 -0.369 0.000 0.990 359 Y HN -0.617 7.696 8.280 0.288 0.140 0.537 360 F N -1.406 118.636 119.950 0.152 0.000 2.293 360 F HA -0.037 4.528 4.527 0.062 0.000 0.256 360 F C 0.635 176.462 175.800 0.045 0.000 1.142 360 F CA 1.859 59.906 58.000 0.078 0.000 1.041 360 F CB 0.629 39.671 39.000 0.070 0.000 1.070 360 F HN -0.427 7.899 8.300 0.242 0.118 0.570 361 N N -3.859 115.010 118.700 0.282 0.000 2.300 361 N HA 0.001 4.811 4.740 0.116 0.000 0.231 361 N C -1.726 173.851 175.510 0.113 0.000 1.406 361 N CA 0.410 53.548 53.050 0.147 0.000 1.064 361 N CB 0.155 38.710 38.487 0.113 0.000 1.280 361 N HN -0.270 8.323 8.380 0.356 0.000 0.547 362 V N -4.202 115.792 119.914 0.134 0.000 3.114 362 V HA 0.488 4.649 4.120 0.068 0.000 0.308 362 V C -1.805 174.344 176.094 0.093 0.000 1.168 362 V CA -2.208 60.146 62.300 0.091 0.000 1.015 362 V CB 3.805 35.668 31.823 0.067 0.000 1.050 362 V HN -0.503 7.800 8.190 0.189 0.000 0.433 363 T N -1.861 112.732 114.554 0.066 0.000 2.814 363 T HA 0.152 4.543 4.350 0.068 0.000 0.284 363 T C 1.443 176.178 174.700 0.059 0.000 0.998 363 T CA -1.602 60.534 62.100 0.060 0.000 0.935 363 T CB 1.236 70.130 68.868 0.044 0.000 1.167 363 T HN -0.096 8.176 8.240 0.053 0.000 0.545 364 R N -0.162 120.369 120.500 0.052 0.000 2.139 364 R HA -0.394 3.982 4.340 0.059 0.000 0.243 364 R C 1.811 178.136 176.300 0.043 0.000 1.145 364 R CA 3.982 60.112 56.100 0.050 0.000 0.976 364 R CB -0.284 30.041 30.300 0.041 0.000 0.866 364 R HN 0.528 8.826 8.270 0.047 0.000 0.449 365 E N -0.935 119.286 120.200 0.035 0.000 2.171 365 E HA -0.392 3.972 4.350 0.023 0.000 0.197 365 E C 2.025 178.639 176.600 0.023 0.000 0.997 365 E CA 2.961 59.376 56.400 0.026 0.000 0.810 365 E CB -0.254 29.458 29.700 0.021 0.000 0.738 365 E HN -0.558 7.793 8.360 0.035 0.030 0.467 366 R N -1.517 118.999 120.500 0.028 0.000 2.070 366 R HA -0.221 4.299 4.340 0.006 -0.177 0.233 366 R C 2.416 178.727 176.300 0.018 0.000 1.137 366 R CA 3.339 59.449 56.100 0.017 0.000 0.945 366 R CB -0.433 29.877 30.300 0.016 0.000 0.845 366 R HN -0.290 7.880 8.270 0.036 0.122 0.430 367 I N -1.896 118.697 120.570 0.039 0.000 2.394 367 I HA -0.355 3.841 4.170 0.043 0.000 0.251 367 I C 1.969 178.117 176.117 0.052 0.000 1.136 367 I CA 3.520 64.852 61.300 0.053 0.000 1.425 367 I CB -0.651 37.397 38.000 0.081 0.000 1.079 367 I HN -0.610 7.629 8.210 0.049 0.000 0.425 368 R N 0.389 120.914 120.500 0.042 0.000 2.091 368 R HA -0.368 3.996 4.340 0.041 0.000 0.238 368 R C 2.541 178.847 176.300 0.009 0.000 1.136 368 R CA 3.884 60.003 56.100 0.031 0.000 0.959 368 R CB -0.313 30.002 30.300 0.025 0.000 0.856 368 R HN 0.294 8.499 8.270 0.041 0.090 0.437 369 Q N -0.837 118.965 119.800 0.004 0.000 2.046 369 Q HA -0.300 4.031 4.340 -0.015 0.000 0.200 369 Q C 2.526 178.513 176.000 -0.023 0.000 0.975 369 Q CA 3.203 59.000 55.803 -0.011 0.000 0.836 369 Q CB 0.035 28.767 28.738 -0.009 0.000 0.896 369 Q HN 0.087 8.153 8.270 0.011 0.210 0.428 370 I N 0.433 120.996 120.570 -0.011 0.000 2.163 370 I HA -0.538 3.616 4.170 -0.028 0.000 0.243 370 I C 1.950 178.036 176.117 -0.051 0.000 1.085 370 I CA 4.208 65.498 61.300 -0.016 0.000 1.347 370 I CB -0.183 37.825 38.000 0.012 0.000 1.044 370 I HN 0.128 8.271 8.210 0.001 0.068 0.408 371 E N 0.063 120.242 120.200 -0.034 0.000 2.130 371 E HA -0.409 3.766 4.350 -0.291 0.000 0.196 371 E C 2.529 178.981 176.600 -0.246 0.000 0.998 371 E CA 3.509 59.817 56.400 -0.153 0.000 0.806 371 E CB -0.035 29.665 29.700 0.000 0.000 0.738 371 E HN 0.146 8.409 8.360 0.016 0.107 0.459 372 V N 0.213 120.052 119.914 -0.126 0.000 2.229 372 V HA -0.467 3.580 4.120 -0.122 0.000 0.243 372 V C 2.026 178.049 176.094 -0.118 0.000 1.042 372 V CA 3.590 65.824 62.300 -0.110 0.000 1.000 372 V CB -0.437 31.349 31.823 -0.061 0.000 0.637 372 V HN -0.700 7.347 8.190 -0.076 0.097 0.446 373 K N -0.446 119.901 120.400 -0.088 0.000 2.152 373 K HA -0.382 3.902 4.320 -0.060 0.000 0.206 373 K C 2.060 178.605 176.600 -0.092 0.000 1.048 373 K CA 2.611 58.855 56.287 -0.071 0.000 0.933 373 K CB -0.468 32.004 32.500 -0.047 0.000 0.721 373 K HN -0.129 8.078 8.250 -0.072 0.000 0.447 374 A N -1.183 121.553 122.820 -0.140 0.000 1.908 374 A HA -0.158 4.115 4.320 -0.078 0.000 0.218 374 A C 1.942 179.406 177.584 -0.201 0.000 1.181 374 A CA 2.929 54.866 52.037 -0.166 0.000 0.627 374 A CB -0.711 18.134 19.000 -0.259 0.000 0.818 374 A HN 0.611 8.541 8.150 -0.150 0.130 0.445 375 L N -2.176 118.884 121.223 -0.271 0.000 2.046 375 L HA -0.428 3.786 4.340 -0.210 0.000 0.208 375 L C 2.273 179.079 176.870 -0.107 0.000 1.077 375 L CA 2.850 57.568 54.840 -0.203 0.000 0.747 375 L CB -0.410 41.531 42.059 -0.196 0.000 0.896 375 L HN -0.670 7.277 8.230 -0.303 0.101 0.432 376 R N -1.432 119.015 120.500 -0.089 0.000 2.081 376 R HA -0.332 3.971 4.340 -0.062 0.000 0.235 376 R C 2.357 178.640 176.300 -0.028 0.000 1.131 376 R CA 2.632 58.698 56.100 -0.056 0.000 0.960 376 R CB -0.452 29.823 30.300 -0.042 0.000 0.856 376 R HN -0.541 7.583 8.270 -0.102 0.084 0.436 377 K N -2.663 117.727 120.400 -0.017 0.000 2.217 377 K HA -0.209 4.147 4.320 0.060 0.000 0.202 377 K C 1.725 178.351 176.600 0.043 0.000 1.051 377 K CA 2.552 58.854 56.287 0.026 0.000 0.952 377 K CB -0.127 32.381 32.500 0.013 0.000 0.736 377 K HN -0.187 8.039 8.250 -0.040 0.000 0.453 378 L N -2.306 118.922 121.223 0.009 0.000 2.217 378 L HA -0.088 4.285 4.340 0.056 0.000 0.211 378 L C 0.283 177.165 176.870 0.020 0.000 1.107 378 L CA 1.408 56.266 54.840 0.030 0.000 0.783 378 L CB 0.681 42.755 42.059 0.026 0.000 0.919 378 L HN -0.058 8.026 8.230 -0.027 0.130 0.442 379 R N -2.080 118.399 120.500 -0.035 0.000 4.045 379 R HA -0.221 4.070 4.340 -0.083 0.000 0.174 379 R C -0.899 175.265 176.300 -0.227 0.000 1.805 379 R CA 1.383 57.410 56.100 -0.122 0.000 1.368 379 R CB -2.379 27.814 30.300 -0.178 0.000 1.362 379 R HN -0.720 7.498 8.270 -0.041 0.028 0.777 380 H N 0.463 119.535 119.070 0.004 0.000 1.817 380 H HA 0.047 4.605 4.556 0.003 0.000 0.117 380 H C -1.147 174.186 175.328 0.008 0.000 1.229 380 H CA 0.832 56.882 56.048 0.004 0.000 0.709 380 H CB -0.570 29.192 29.762 0.001 0.000 0.394 380 H HN 0.284 8.537 8.280 0.056 0.061 0.215 381 P HA 0.014 4.477 4.420 0.072 0.000 0.217 381 P C -0.213 177.126 177.300 0.065 0.000 1.154 381 P CA 1.135 64.286 63.100 0.085 0.000 0.841 381 P CB 0.686 32.426 31.700 0.067 0.000 0.788 382 S N -0.899 114.839 115.700 0.064 0.000 2.536 382 S HA 0.222 4.720 4.470 0.046 0.000 0.298 382 S C 0.388 175.014 174.600 0.043 0.000 1.083 382 S CA -1.479 56.752 58.200 0.053 0.000 0.995 382 S CB 2.686 65.923 63.200 0.061 0.000 1.058 382 S HN -0.602 7.751 8.310 0.072 0.000 0.488 383 R N 3.687 124.208 120.500 0.035 0.000 2.073 383 R HA -0.191 4.157 4.340 0.014 0.000 0.234 383 R C -0.167 176.148 176.300 0.026 0.000 1.134 383 R CA 2.753 58.867 56.100 0.023 0.000 0.952 383 R CB 0.270 30.582 30.300 0.020 0.000 0.850 383 R HN 0.623 8.914 8.270 0.035 0.000 0.433 384 S N -6.362 109.364 115.700 0.044 0.000 3.595 384 S HA 0.106 4.617 4.470 0.069 0.000 0.122 384 S C -0.078 174.574 174.600 0.086 0.000 0.849 384 S CA -0.329 57.908 58.200 0.061 0.000 0.827 384 S CB 0.158 63.384 63.200 0.043 0.000 1.236 384 S HN -0.351 7.987 8.310 0.046 0.000 0.681 385 K N 1.621 122.074 120.400 0.089 0.000 2.103 385 K HA -0.301 4.052 4.320 0.055 0.000 0.207 385 K C 1.002 177.665 176.600 0.105 0.000 1.048 385 K CA 2.825 59.160 56.287 0.079 0.000 0.930 385 K CB -0.533 32.007 32.500 0.067 0.000 0.716 385 K HN 0.260 8.559 8.250 0.082 0.000 0.444 386 Y N -0.539 119.780 120.300 0.032 0.000 2.128 386 Y HA -0.336 4.252 4.550 0.062 0.000 0.284 386 Y C 1.989 177.910 175.900 0.034 0.000 1.154 386 Y CA 3.528 61.654 58.100 0.043 0.000 1.149 386 Y CB -0.283 38.200 38.460 0.038 0.000 0.976 386 Y HN -0.180 8.235 8.280 0.254 0.017 0.505 387 L N -1.371 120.026 121.223 0.290 0.000 1.994 387 L HA -0.519 3.968 4.340 0.244 0.000 0.208 387 L C 1.496 178.417 176.870 0.085 0.000 1.071 387 L CA 3.268 58.219 54.840 0.184 0.000 0.745 387 L CB -0.303 41.825 42.059 0.114 0.000 0.892 387 L HN -0.480 7.907 8.230 0.261 0.000 0.431 388 K N -2.504 117.929 120.400 0.056 0.000 2.057 388 K HA -0.441 3.889 4.320 0.018 0.000 0.207 388 K C 2.174 178.769 176.600 -0.009 0.000 1.049 388 K CA 3.294 59.594 56.287 0.021 0.000 0.931 388 K CB -0.785 31.727 32.500 0.019 0.000 0.714 388 K HN -0.445 7.847 8.250 0.070 0.000 0.440 389 S N 0.933 116.619 115.700 -0.023 0.000 2.368 389 S HA -0.255 4.324 4.470 -0.058 -0.144 0.225 389 S C 2.225 176.753 174.600 -0.120 0.000 1.030 389 S CA 3.244 61.402 58.200 -0.071 0.000 0.999 389 S CB 0.051 63.203 63.200 -0.080 0.000 0.844 389 S HN 0.232 8.432 8.310 -0.000 0.109 0.459 390 L N 1.819 122.967 121.223 -0.126 0.000 2.093 390 L HA -0.203 4.018 4.340 -0.197 0.000 0.208 390 L C 1.445 178.277 176.870 -0.064 0.000 1.085 390 L CA 2.862 57.628 54.840 -0.123 0.000 0.755 390 L CB -0.068 41.964 42.059 -0.045 0.000 0.904 390 L HN -0.023 8.041 8.230 -0.097 0.108 0.435 391 L N -1.570 119.638 121.223 -0.026 0.000 2.056 391 L HA -0.337 3.997 4.340 -0.010 0.000 0.207 391 L C 1.395 178.243 176.870 -0.036 0.000 1.078 391 L CA 3.172 58.002 54.840 -0.017 0.000 0.749 391 L CB -0.261 41.799 42.059 0.002 0.000 0.901 391 L HN 0.162 8.193 8.230 -0.010 0.193 0.433 392 S N -2.034 113.638 115.700 -0.047 0.000 2.428 392 S HA -0.221 4.225 4.470 -0.040 0.000 0.230 392 S C 1.422 175.976 174.600 -0.077 0.000 1.014 392 S CA 2.585 60.754 58.200 -0.052 0.000 0.957 392 S CB 0.490 63.662 63.200 -0.046 0.000 0.784 392 S HN -0.012 8.165 8.310 -0.045 0.106 0.499 393 L N 0.908 122.063 121.223 -0.113 0.000 2.109 393 L HA -0.106 4.145 4.340 -0.149 0.000 0.207 393 L C -0.104 176.690 176.870 -0.126 0.000 1.086 393 L CA 1.655 56.399 54.840 -0.159 0.000 0.760 393 L CB 0.951 42.844 42.059 -0.276 0.000 0.910 393 L HN -0.354 7.685 8.230 -0.115 0.122 0.437 394 M N -1.892 117.651 119.600 -0.096 0.000 2.513 394 M HA 0.086 4.520 4.480 -0.075 0.000 0.250 394 M C -0.177 176.095 176.300 -0.046 0.000 1.145 394 M CA -0.445 54.814 55.300 -0.068 0.000 0.948 394 M CB 1.069 33.639 32.600 -0.050 0.000 1.405 394 M HN -0.556 7.681 8.290 -0.090 0.000 0.546 395 D N -0.116 120.264 120.400 -0.034 0.000 2.504 395 D HA -0.015 4.609 4.640 -0.027 0.000 0.243 395 D C 0.257 176.546 176.300 -0.018 0.000 1.203 395 D CA 0.463 54.448 54.000 -0.025 0.000 0.847 395 D CB -1.489 39.298 40.800 -0.020 0.000 0.973 395 D HN 0.303 8.654 8.370 -0.032 0.000 0.490 396 E N -2.747 117.442 120.200 -0.018 0.000 2.418 396 E HA -0.096 4.249 4.350 -0.007 0.000 0.197 396 E C -0.212 176.382 176.600 -0.010 0.000 1.026 396 E CA 0.409 56.802 56.400 -0.010 0.000 0.862 396 E CB -0.090 29.606 29.700 -0.007 0.000 0.799 396 E HN 0.070 8.300 8.360 -0.024 0.116 0.518 397 N N 0.377 119.069 118.700 -0.014 0.000 2.499 397 N HA 0.028 4.762 4.740 -0.010 0.000 0.281 397 N C -0.572 174.931 175.510 -0.011 0.000 1.098 397 N CA -0.132 52.911 53.050 -0.012 0.000 0.979 397 N CB 0.536 39.013 38.487 -0.016 0.000 1.121 397 N HN -0.518 7.788 8.380 -0.018 0.064 0.466 398 E N 1.308 121.503 120.200 -0.008 0.000 2.373 398 E HA 0.027 4.373 4.350 -0.007 0.000 0.267 398 E C 0.677 177.272 176.600 -0.008 0.000 1.032 398 E CA 0.119 56.514 56.400 -0.007 0.000 0.889 398 E CB 0.457 30.154 29.700 -0.005 0.000 0.984 398 E HN 0.062 8.418 8.360 -0.007 0.000 0.425 399 G N 0.000 108.795 108.800 -0.008 0.000 5.446 399 G HA2 0.000 nan 3.960 nan 0.000 0.244 399 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 399 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 399 G HN 0.000 8.286 8.290 -0.007 0.000 0.925