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 3a4r_1_A DATA FIRST_RESID -4 DATA SEQUENCE GPLGSXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXQELRLRV DATA SEQUENCE QGKEKHQMLE ISLSPDSPLK VLMSHYEEAM GLSGHKLSFF FDGTKLSGKE DATA SEQUENCE LPADLGLESG DLIEVWG 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 -4 G C 0.000 174.897 174.900 -0.006 0.000 0.946 -4 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 -3 P HA 0.003 4.420 4.420 -0.005 0.000 0.225 -3 P C 0.327 177.622 177.300 -0.007 0.000 1.148 -3 P CA 1.238 64.334 63.100 -0.006 0.000 0.779 -3 P CB 0.341 32.038 31.700 -0.005 0.000 0.780 -2 L N -3.291 117.926 121.223 -0.009 0.000 2.478 -2 L HA 0.015 4.348 4.340 -0.013 0.000 0.223 -2 L C 0.630 177.493 176.870 -0.012 0.000 1.140 -2 L CA -0.209 54.624 54.840 -0.012 0.000 0.842 -2 L CB -0.340 41.710 42.059 -0.015 0.000 0.953 -2 L HN -0.532 7.657 8.230 -0.009 0.035 0.452 -1 G N -0.719 108.075 108.800 -0.009 0.000 2.601 -1 G HA2 -0.351 3.605 3.960 -0.007 0.000 0.252 -1 G HA3 -0.351 3.604 3.960 -0.009 0.000 0.252 -1 G C -2.044 172.850 174.900 -0.010 0.000 1.294 -1 G CA -0.233 44.861 45.100 -0.009 0.000 0.912 -1 G HN -0.335 7.905 8.290 -0.008 0.045 0.574 340 E N 3.100 123.290 120.200 -0.016 0.000 2.442 340 E HA -0.154 4.298 4.350 -0.022 -0.115 0.262 340 E C -1.374 175.212 176.600 -0.023 0.000 1.004 340 E CA 0.323 56.711 56.400 -0.020 0.000 0.928 340 E CB 0.850 30.538 29.700 -0.019 0.000 0.937 340 E HN 0.192 8.543 8.360 -0.014 0.000 0.446 341 L N 3.452 124.658 121.223 -0.030 0.000 2.265 341 L HA 0.264 4.586 4.340 -0.029 0.000 0.289 341 L C -0.217 176.637 176.870 -0.028 0.000 1.033 341 L CA -2.141 52.679 54.840 -0.033 0.000 0.814 341 L CB -0.621 41.407 42.059 -0.052 0.000 1.203 341 L HN 0.124 8.335 8.230 -0.032 0.000 0.423 342 R N 4.430 124.919 120.500 -0.018 0.000 2.202 342 R HA 0.343 4.835 4.340 -0.015 -0.161 0.334 342 R C -1.031 175.268 176.300 -0.003 0.000 1.036 342 R CA -0.112 55.982 56.100 -0.011 0.000 0.878 342 R CB 0.595 30.892 30.300 -0.005 0.000 1.067 342 R HN 0.211 8.472 8.270 -0.015 0.000 0.457 343 L N 3.071 124.295 121.223 0.002 0.000 2.354 343 L HA 0.831 5.326 4.340 0.024 -0.141 0.264 343 L C -1.144 175.748 176.870 0.038 0.000 1.008 343 L CA -1.684 53.167 54.840 0.018 0.000 0.819 343 L CB 4.117 46.180 42.059 0.007 0.000 1.339 343 L HN 0.579 8.808 8.230 -0.002 0.000 0.420 344 R N -0.033 120.500 120.500 0.056 0.000 2.637 344 R HA 0.830 5.410 4.340 0.067 -0.199 0.291 344 R C -1.210 175.141 176.300 0.084 0.000 0.963 344 R CA -1.590 54.551 56.100 0.067 0.000 0.901 344 R CB 3.423 33.757 30.300 0.057 0.000 1.160 344 R HN -0.044 8.263 8.270 0.062 0.000 0.457 345 V N 2.191 122.166 119.914 0.102 0.000 2.444 345 V HA 0.641 5.006 4.120 0.064 -0.207 0.294 345 V C -2.056 174.088 176.094 0.083 0.000 1.022 345 V CA -1.540 60.813 62.300 0.087 0.000 0.850 345 V CB 2.440 34.344 31.823 0.136 0.000 0.992 345 V HN 0.544 8.803 8.190 0.116 0.000 0.426 346 Q N 7.656 127.454 119.800 -0.004 0.000 2.321 346 Q HA 0.941 5.528 4.340 0.051 -0.217 0.270 346 Q C -1.122 174.813 176.000 -0.107 0.000 1.032 346 Q CA -2.560 53.237 55.803 -0.010 0.000 0.784 346 Q CB 4.187 32.913 28.738 -0.021 0.000 1.264 346 Q HN 0.285 8.534 8.270 -0.034 0.000 0.448 347 G N 4.016 112.790 108.800 -0.043 0.000 2.583 347 G HA2 0.457 4.490 3.960 -0.213 0.000 0.280 347 G HA3 0.457 4.430 3.960 0.020 0.000 0.280 347 G C -1.284 173.510 174.900 -0.177 0.000 1.376 347 G CA -1.789 43.247 45.100 -0.107 0.000 1.043 347 G HN 0.281 8.601 8.290 0.051 0.000 0.538 348 K N -1.717 118.567 120.400 -0.193 0.000 2.288 348 K HA -0.158 3.967 4.320 -0.325 0.000 0.201 348 K C -0.257 176.259 176.600 -0.141 0.000 1.048 348 K CA 2.073 58.224 56.287 -0.226 0.000 0.956 348 K CB -0.050 32.332 32.500 -0.196 0.000 0.746 348 K HN 0.276 8.429 8.250 -0.162 0.000 0.461 349 E N -1.336 118.797 120.200 -0.112 0.000 2.231 349 E HA 0.151 4.487 4.350 -0.023 0.000 0.277 349 E C 0.694 177.263 176.600 -0.053 0.000 0.999 349 E CA -0.995 55.366 56.400 -0.064 0.000 0.827 349 E CB 1.453 31.101 29.700 -0.087 0.000 1.101 349 E HN -0.321 7.966 8.360 -0.121 0.000 0.393 350 K N 2.803 123.226 120.400 0.039 0.000 2.097 350 K HA -0.276 4.042 4.320 -0.003 0.000 0.206 350 K C 0.758 177.400 176.600 0.070 0.000 1.049 350 K CA 2.320 58.630 56.287 0.038 0.000 0.933 350 K CB -0.233 32.294 32.500 0.045 0.000 0.717 350 K HN 0.553 8.851 8.250 0.080 0.000 0.442 351 H N -7.653 111.408 119.070 -0.015 0.000 2.556 351 H HA 0.052 4.604 4.556 -0.007 0.000 0.268 351 H C 0.375 175.700 175.328 -0.004 0.000 0.996 351 H CA -0.058 55.983 56.048 -0.010 0.000 1.157 351 H CB -1.030 28.723 29.762 -0.015 0.000 1.355 351 H HN -0.344 8.139 8.280 0.344 0.003 0.597 352 Q N 2.178 121.806 119.800 -0.286 0.000 3.026 352 Q HA 0.067 4.242 4.340 -0.275 0.000 0.258 352 Q C -1.553 174.452 176.000 0.009 0.000 1.388 352 Q CA -0.809 54.872 55.803 -0.203 0.000 1.000 352 Q CB -1.099 27.539 28.738 -0.167 0.000 1.634 352 Q HN -0.071 7.866 8.270 -0.250 0.183 0.571 353 M N 3.128 122.739 119.600 0.018 0.000 2.134 353 M HA 0.777 5.581 4.480 0.135 -0.243 0.310 353 M C -1.855 174.493 176.300 0.080 0.000 0.966 353 M CA -1.619 53.725 55.300 0.072 0.000 0.922 353 M CB 2.453 35.083 32.600 0.049 0.000 1.537 353 M HN -0.501 7.748 8.290 -0.004 0.039 0.424 354 L N 6.243 127.552 121.223 0.144 0.000 2.322 354 L HA 0.415 4.798 4.340 0.072 0.000 0.281 354 L C -2.487 174.440 176.870 0.094 0.000 1.014 354 L CA -1.334 53.578 54.840 0.120 0.000 0.815 354 L CB 3.904 46.087 42.059 0.206 0.000 1.247 354 L HN 0.587 8.931 8.230 0.190 0.000 0.421 355 E N 7.074 127.305 120.200 0.051 0.000 2.197 355 E HA 0.599 5.170 4.350 0.041 -0.196 0.281 355 E C -1.199 175.404 176.600 0.005 0.000 0.995 355 E CA -1.256 55.163 56.400 0.031 0.000 0.808 355 E CB 1.854 31.565 29.700 0.018 0.000 1.093 355 E HN 0.236 8.619 8.360 0.038 0.000 0.394 356 I N 6.178 126.746 120.570 -0.004 0.000 2.686 356 I HA 0.324 4.445 4.170 -0.082 0.000 0.295 356 I C -2.437 173.652 176.117 -0.046 0.000 1.114 356 I CA -1.728 59.542 61.300 -0.049 0.000 1.038 356 I CB 3.474 41.447 38.000 -0.045 0.000 1.238 356 I HN 0.353 8.568 8.210 0.008 0.000 0.420 357 S N 7.821 123.480 115.700 -0.068 0.000 2.410 357 S HA 0.433 5.060 4.470 -0.038 -0.181 0.304 357 S C -0.941 173.625 174.600 -0.057 0.000 1.095 357 S CA -0.874 57.296 58.200 -0.051 0.000 1.089 357 S CB -0.229 62.944 63.200 -0.045 0.000 0.968 357 S HN 0.116 8.371 8.310 -0.092 0.000 0.480 358 L N 8.408 129.606 121.223 -0.042 0.000 2.296 358 L HA 0.385 4.708 4.340 -0.029 0.000 0.286 358 L C -1.746 175.107 176.870 -0.029 0.000 1.023 358 L CA -1.209 53.612 54.840 -0.033 0.000 0.812 358 L CB 3.576 45.615 42.059 -0.033 0.000 1.223 358 L HN 0.569 8.776 8.230 -0.038 0.000 0.421 359 S N 6.403 122.091 115.700 -0.020 0.000 2.562 359 S HA 0.244 4.813 4.470 -0.020 -0.111 0.281 359 S C 0.011 174.597 174.600 -0.024 0.000 1.333 359 S CA -2.771 55.418 58.200 -0.018 0.000 1.052 359 S CB 0.705 63.900 63.200 -0.010 0.000 0.884 359 S HN 0.564 8.867 8.310 -0.013 0.000 0.506 360 P HA -0.056 4.341 4.420 -0.038 0.000 0.225 360 P C -0.763 176.521 177.300 -0.026 0.000 1.148 360 P CA 1.300 64.382 63.100 -0.030 0.000 0.779 360 P CB 0.006 31.691 31.700 -0.026 0.000 0.780 361 D N -4.491 115.897 120.400 -0.020 0.000 2.342 361 D HA 0.049 4.677 4.640 -0.020 0.000 0.221 361 D C 0.086 176.375 176.300 -0.017 0.000 1.101 361 D CA -1.062 52.928 54.000 -0.017 0.000 0.837 361 D CB -0.684 40.108 40.800 -0.013 0.000 0.938 361 D HN -0.588 7.710 8.370 -0.017 0.061 0.508 362 S N 1.813 117.502 115.700 -0.018 0.000 2.475 362 S HA 0.361 4.823 4.470 -0.013 0.000 0.281 362 S C -1.796 172.787 174.600 -0.029 0.000 1.198 362 S CA -2.022 56.169 58.200 -0.016 0.000 1.063 362 S CB 0.057 63.255 63.200 -0.004 0.000 0.972 362 S HN -0.414 7.718 8.310 -0.020 0.166 0.486 363 P HA 0.020 4.575 4.420 -0.047 -0.162 0.272 363 P C 0.834 178.097 177.300 -0.060 0.000 1.230 363 P CA -0.626 62.446 63.100 -0.046 0.000 0.788 363 P CB 0.898 32.572 31.700 -0.045 0.000 0.949 364 L N -0.001 121.175 121.223 -0.079 0.000 2.265 364 L HA -0.298 3.984 4.340 -0.097 0.000 0.215 364 L C 1.774 178.552 176.870 -0.153 0.000 1.117 364 L CA 2.150 56.923 54.840 -0.111 0.000 0.782 364 L CB -1.102 40.886 42.059 -0.119 0.000 0.914 364 L HN 0.256 8.441 8.230 -0.076 0.000 0.441 365 K N 0.044 120.363 120.400 -0.135 0.000 2.152 365 K HA -0.315 3.880 4.320 -0.208 0.000 0.206 365 K C 2.109 178.633 176.600 -0.126 0.000 1.048 365 K CA 3.156 59.352 56.287 -0.150 0.000 0.933 365 K CB -0.424 32.014 32.500 -0.103 0.000 0.721 365 K HN -0.491 7.669 8.250 -0.109 0.025 0.447 366 V N -0.734 119.135 119.914 -0.076 0.000 2.295 366 V HA -0.485 3.590 4.120 -0.076 0.000 0.246 366 V C 1.525 177.647 176.094 0.047 0.000 1.049 366 V CA 4.028 66.312 62.300 -0.028 0.000 1.024 366 V CB -0.166 31.675 31.823 0.030 0.000 0.648 366 V HN -0.403 7.733 8.190 -0.065 0.014 0.447 367 L N -0.559 120.678 121.223 0.024 0.000 2.046 367 L HA -0.403 4.040 4.340 0.172 0.000 0.208 367 L C 1.509 178.381 176.870 0.004 0.000 1.077 367 L CA 3.258 58.133 54.840 0.058 0.000 0.747 367 L CB -0.151 41.903 42.059 -0.009 0.000 0.896 367 L HN -0.906 7.310 8.230 -0.023 0.000 0.432 368 M N -1.286 118.163 119.600 -0.251 0.000 2.065 368 M HA -0.573 3.518 4.480 -0.648 0.000 0.259 368 M C 2.333 178.624 176.300 -0.015 0.000 1.069 368 M CA 4.413 59.445 55.300 -0.446 0.000 1.110 368 M CB -0.326 31.829 32.600 -0.741 0.000 1.328 368 M HN -0.271 7.770 8.290 -0.274 0.084 0.405 369 S N -0.444 115.219 115.700 -0.061 0.000 2.368 369 S HA -0.278 4.187 4.470 -0.008 0.000 0.225 369 S C 2.430 177.018 174.600 -0.020 0.000 1.030 369 S CA 3.289 61.457 58.200 -0.053 0.000 0.999 369 S CB -0.609 62.498 63.200 -0.154 0.000 0.844 369 S HN -0.263 7.982 8.310 -0.108 0.000 0.459 370 H N 1.935 121.034 119.070 0.048 0.000 2.387 370 H HA -0.250 4.324 4.556 0.031 0.000 0.299 370 H C 2.278 177.663 175.328 0.095 0.000 1.090 370 H CA 3.773 59.855 56.048 0.056 0.000 1.332 370 H CB 0.083 29.875 29.762 0.048 0.000 1.386 370 H HN -0.481 7.825 8.280 0.043 0.000 0.516 371 Y N 0.740 121.150 120.300 0.184 0.000 2.145 371 Y HA -0.503 4.132 4.550 0.142 0.000 0.286 371 Y C 1.699 177.675 175.900 0.126 0.000 1.145 371 Y CA 3.733 61.938 58.100 0.177 0.000 1.148 371 Y CB -0.021 38.625 38.460 0.310 0.000 0.981 371 Y HN -0.096 8.350 8.280 0.408 0.079 0.507 372 E N -2.000 118.313 120.200 0.188 0.000 2.058 372 E HA -0.535 3.806 4.350 -0.015 0.000 0.194 372 E C 2.333 178.890 176.600 -0.070 0.000 0.997 372 E CA 3.328 59.755 56.400 0.045 0.000 0.801 372 E CB -0.366 29.417 29.700 0.138 0.000 0.746 372 E HN -0.234 8.328 8.360 0.336 0.000 0.450 373 E N -0.313 119.873 120.200 -0.024 0.000 2.051 373 E HA -0.272 4.058 4.350 -0.033 0.000 0.192 373 E C 2.509 179.072 176.600 -0.063 0.000 0.991 373 E CA 2.586 58.968 56.400 -0.030 0.000 0.799 373 E CB -0.445 29.256 29.700 0.001 0.000 0.748 373 E HN -0.478 7.890 8.360 0.013 0.000 0.449 374 A N 0.630 123.404 122.820 -0.076 0.000 1.908 374 A HA -0.220 4.068 4.320 -0.053 0.000 0.218 374 A C 2.029 179.507 177.584 -0.177 0.000 1.181 374 A CA 2.893 54.869 52.037 -0.102 0.000 0.627 374 A CB -0.327 18.615 19.000 -0.097 0.000 0.818 374 A HN -0.034 8.086 8.150 -0.050 0.000 0.445 375 M N -4.503 114.908 119.600 -0.315 0.000 2.428 375 M HA 0.088 4.401 4.480 -0.279 0.000 0.239 375 M C 0.824 176.977 176.300 -0.246 0.000 1.121 375 M CA -1.688 53.402 55.300 -0.350 0.000 1.019 375 M CB 0.031 32.255 32.600 -0.627 0.000 1.485 375 M HN -0.350 7.698 8.290 -0.379 0.014 0.484 376 G N -0.748 107.942 108.800 -0.183 0.000 2.225 376 G HA2 -0.348 3.559 3.960 -0.088 0.000 0.264 376 G HA3 -0.348 3.549 3.960 -0.105 0.000 0.264 376 G C -0.376 174.405 174.900 -0.199 0.000 1.060 376 G CA 0.686 45.708 45.100 -0.131 0.000 0.833 376 G HN -0.287 7.856 8.290 -0.166 0.047 0.498 377 L N -2.994 118.082 121.223 -0.245 0.000 3.168 377 L HA 0.226 4.083 4.340 -0.804 0.000 0.277 377 L C 0.029 176.870 176.870 -0.049 0.000 1.245 377 L CA -1.389 53.196 54.840 -0.424 0.000 1.035 377 L CB 0.386 42.183 42.059 -0.437 0.000 1.399 377 L HN -0.057 8.056 8.230 -0.195 0.000 0.580 378 S N -0.277 115.446 115.700 0.037 0.000 2.558 378 S HA -0.334 4.199 4.470 0.105 0.000 0.293 378 S C 1.571 176.293 174.600 0.202 0.000 1.292 378 S CA 1.846 60.109 58.200 0.106 0.000 1.063 378 S CB 0.098 63.337 63.200 0.065 0.000 0.831 378 S HN -0.276 8.034 8.310 -0.000 0.000 0.499 379 G N 7.510 116.414 108.800 0.173 0.000 2.234 379 G HA2 -0.421 3.603 3.960 0.106 0.000 0.260 379 G HA3 -0.421 3.611 3.960 0.120 0.000 0.260 379 G C -0.066 174.934 174.900 0.166 0.000 0.987 379 G CA 0.178 45.365 45.100 0.144 0.000 0.625 379 G HN 0.556 8.935 8.290 0.148 0.000 0.532 380 H N 1.890 121.000 119.070 0.067 0.000 2.707 380 H HA -0.024 4.565 4.556 0.055 0.000 0.359 380 H C -0.531 174.847 175.328 0.083 0.000 1.113 380 H CA 0.874 56.963 56.048 0.068 0.000 1.422 380 H CB 0.795 30.598 29.762 0.068 0.000 1.443 380 H HN -0.347 8.138 8.280 0.463 0.073 0.591 381 K N 3.145 123.637 120.400 0.152 0.000 2.250 381 K HA 0.067 4.465 4.320 0.129 0.000 0.285 381 K C -1.033 175.652 176.600 0.143 0.000 1.097 381 K CA 0.006 56.367 56.287 0.124 0.000 0.913 381 K CB -0.677 31.868 32.500 0.074 0.000 1.179 381 K HN 0.279 8.589 8.250 0.100 0.000 0.462 382 L N 4.366 125.680 121.223 0.151 0.000 2.342 382 L HA 0.645 5.176 4.340 0.068 -0.150 0.271 382 L C -0.048 176.865 176.870 0.072 0.000 1.008 382 L CA -1.458 53.426 54.840 0.072 0.000 0.818 382 L CB 2.861 44.908 42.059 -0.020 0.000 1.296 382 L HN -0.140 8.198 8.230 0.180 0.000 0.427 383 S N 1.550 117.265 115.700 0.024 0.000 2.552 383 S HA 0.334 4.823 4.470 0.031 0.000 0.314 383 S C -1.374 173.182 174.600 -0.073 0.000 1.099 383 S CA -1.398 56.812 58.200 0.015 0.000 1.070 383 S CB 1.696 64.956 63.200 0.100 0.000 0.998 383 S HN 0.401 8.741 8.310 0.051 0.000 0.474 384 F N 4.276 124.104 119.950 -0.204 0.000 2.421 384 F HA 0.514 5.248 4.527 0.064 -0.169 0.337 384 F C -0.709 174.888 175.800 -0.339 0.000 1.105 384 F CA -0.781 57.151 58.000 -0.113 0.000 1.049 384 F CB 2.623 41.565 39.000 -0.097 0.000 1.139 384 F HN 0.485 8.898 8.300 0.187 0.000 0.479 385 F N 0.170 120.274 119.950 0.257 0.000 2.565 385 F HA 0.727 5.578 4.527 0.175 -0.219 0.313 385 F C -1.544 174.401 175.800 0.241 0.000 1.091 385 F CA -1.921 56.195 58.000 0.194 0.000 0.915 385 F CB 4.336 43.410 39.000 0.123 0.000 1.208 385 F HN 0.718 9.317 8.300 0.499 0.000 0.453 386 F N 2.559 122.651 119.950 0.236 0.000 2.403 386 F HA 0.525 5.147 4.527 0.158 0.000 0.355 386 F C -0.581 175.306 175.800 0.145 0.000 1.119 386 F CA -2.091 56.003 58.000 0.157 0.000 1.007 386 F CB 2.612 41.668 39.000 0.093 0.000 1.194 386 F HN 0.326 8.865 8.300 0.399 0.000 0.443 387 D N 8.651 128.690 120.400 -0.602 0.000 2.701 387 D HA -0.378 4.036 4.640 -0.377 0.000 0.235 387 D C 0.722 176.897 176.300 -0.208 0.000 1.155 387 D CA 0.775 54.453 54.000 -0.535 0.000 0.649 387 D CB -0.418 39.827 40.800 -0.926 0.000 1.050 387 D HN 0.878 8.992 8.370 -0.426 0.000 0.425 388 G N -5.305 103.474 108.800 -0.036 0.000 2.217 388 G HA2 -0.385 3.551 3.960 -0.039 0.000 0.246 388 G HA3 -0.385 3.552 3.960 -0.038 0.000 0.246 388 G C -0.296 174.729 174.900 0.207 0.000 0.990 388 G CA 0.221 45.335 45.100 0.024 0.000 0.627 388 G HN 0.060 8.355 8.290 0.028 0.012 0.522 389 T N 5.180 119.855 114.554 0.201 0.000 2.743 389 T HA -0.079 4.368 4.350 0.162 0.000 0.293 389 T C -1.196 173.610 174.700 0.177 0.000 0.945 389 T CA 0.265 62.476 62.100 0.186 0.000 1.030 389 T CB 0.795 69.748 68.868 0.142 0.000 0.912 389 T HN -0.272 7.879 8.240 0.134 0.169 0.483 390 K N 8.525 128.943 120.400 0.030 0.000 2.368 390 K HA 0.066 4.088 4.320 -0.796 -0.180 0.282 390 K C -0.343 176.154 176.600 -0.172 0.000 1.035 390 K CA 0.206 56.270 56.287 -0.372 0.000 0.973 390 K CB 0.737 32.997 32.500 -0.400 0.000 0.957 390 K HN 0.356 8.657 8.250 0.085 0.000 0.474 391 L N 5.698 126.815 121.223 -0.176 0.000 2.312 391 L HA 0.184 4.683 4.340 -0.046 -0.186 0.281 391 L C 0.372 177.192 176.870 -0.084 0.000 1.070 391 L CA -0.890 53.904 54.840 -0.076 0.000 0.805 391 L CB 0.776 42.807 42.059 -0.046 0.000 1.174 391 L HN 0.122 8.199 8.230 -0.255 0.000 0.434 392 S N 2.300 117.961 115.700 -0.065 0.000 2.478 392 S HA -0.102 4.337 4.470 -0.052 0.000 0.222 392 S C 1.266 175.821 174.600 -0.075 0.000 1.008 392 S CA 1.152 59.317 58.200 -0.057 0.000 0.928 392 S CB 1.450 64.626 63.200 -0.040 0.000 0.781 392 S HN 0.612 9.324 8.310 -0.053 -0.434 0.518 393 G N 1.312 110.055 108.800 -0.096 0.000 2.194 393 G HA2 -0.328 3.589 3.960 -0.145 0.000 0.236 393 G HA3 -0.328 3.558 3.960 -0.123 0.000 0.236 393 G C 0.802 175.655 174.900 -0.079 0.000 0.987 393 G CA 0.442 45.473 45.100 -0.115 0.000 0.635 393 G HN 0.062 8.575 8.290 -0.090 -0.277 0.520 394 K N 0.064 120.430 120.400 -0.057 0.000 2.400 394 K HA -0.123 4.172 4.320 -0.043 0.000 0.194 394 K C 0.102 176.679 176.600 -0.038 0.000 1.033 394 K CA 0.396 56.658 56.287 -0.042 0.000 1.021 394 K CB 0.168 32.649 32.500 -0.031 0.000 0.808 394 K HN -0.303 7.853 8.250 -0.053 0.062 0.505 395 E N -1.232 118.943 120.200 -0.042 0.000 2.398 395 E HA -0.197 4.136 4.350 -0.027 0.000 0.263 395 E C -0.540 176.033 176.600 -0.044 0.000 1.046 395 E CA 0.798 57.177 56.400 -0.036 0.000 0.908 395 E CB 0.292 29.972 29.700 -0.033 0.000 0.963 395 E HN -0.417 7.875 8.360 -0.047 0.039 0.431 396 L N 2.299 123.499 121.223 -0.039 0.000 2.399 396 L HA 0.355 4.666 4.340 -0.048 0.000 0.265 396 L C -0.396 176.438 176.870 -0.060 0.000 1.089 396 L CA -1.918 52.895 54.840 -0.045 0.000 0.802 396 L CB -0.252 41.787 42.059 -0.033 0.000 1.180 396 L HN -0.076 8.470 8.230 -0.031 -0.335 0.454 397 P HA -0.283 4.050 4.420 -0.145 0.000 0.216 397 P C 0.333 177.579 177.300 -0.089 0.000 1.154 397 P CA 2.982 66.017 63.100 -0.107 0.000 0.865 397 P CB -0.092 31.549 31.700 -0.098 0.000 0.789 398 A N -6.123 116.665 122.820 -0.055 0.000 2.015 398 A HA -0.250 4.048 4.320 -0.036 0.000 0.219 398 A C 0.958 178.530 177.584 -0.020 0.000 1.163 398 A CA 2.132 54.149 52.037 -0.034 0.000 0.646 398 A CB -0.848 18.138 19.000 -0.022 0.000 0.806 398 A HN 0.349 8.465 8.150 -0.048 0.005 0.448 399 D N -1.867 118.520 120.400 -0.021 0.000 2.178 399 D HA -0.165 4.477 4.640 0.004 0.000 0.201 399 D C 1.067 177.378 176.300 0.019 0.000 0.980 399 D CA 2.411 56.410 54.000 -0.002 0.000 0.842 399 D CB 0.130 40.928 40.800 -0.005 0.000 0.948 399 D HN -0.417 7.821 8.370 -0.029 0.114 0.472 400 L N -3.976 117.245 121.223 -0.002 0.000 2.513 400 L HA 0.128 4.544 4.340 0.127 0.000 0.222 400 L C 0.567 177.478 176.870 0.068 0.000 1.096 400 L CA -0.142 54.726 54.840 0.048 0.000 0.857 400 L CB 0.943 42.958 42.059 -0.073 0.000 1.026 400 L HN -0.681 7.394 8.230 -0.042 0.130 0.469 401 G N -1.071 107.727 108.800 -0.002 0.000 2.198 401 G HA2 -0.361 3.600 3.960 0.001 0.000 0.257 401 G HA3 -0.361 3.644 3.960 0.074 0.000 0.257 401 G C 0.175 175.042 174.900 -0.054 0.000 1.042 401 G CA 0.371 45.479 45.100 0.013 0.000 0.791 401 G HN -0.670 7.490 8.290 -0.022 0.116 0.502 402 L N -0.129 120.961 121.223 -0.223 0.000 2.483 402 L HA -0.066 4.162 4.340 -0.451 -0.159 0.276 402 L C 0.011 176.804 176.870 -0.129 0.000 1.213 402 L CA 0.755 55.403 54.840 -0.320 0.000 0.843 402 L CB 0.705 42.539 42.059 -0.375 0.000 1.107 402 L HN -0.745 7.344 8.230 -0.234 0.000 0.487 403 E N 0.051 120.203 120.200 -0.081 0.000 2.416 403 E HA 0.311 4.640 4.350 -0.035 0.000 0.273 403 E C -1.125 175.464 176.600 -0.017 0.000 0.935 403 E CA -2.602 53.781 56.400 -0.027 0.000 0.784 403 E CB 3.039 32.746 29.700 0.011 0.000 1.301 403 E HN 0.210 8.804 8.360 -0.083 -0.284 0.454 404 S N 1.738 117.432 115.700 -0.009 0.000 2.552 404 S HA -0.310 4.346 4.470 -0.006 -0.190 0.289 404 S C 1.301 175.911 174.600 0.018 0.000 1.304 404 S CA 1.826 60.026 58.200 -0.000 0.000 1.063 404 S CB 0.040 63.240 63.200 -0.001 0.000 0.848 404 S HN 0.387 8.691 8.310 -0.010 0.000 0.499 405 G N 5.929 114.743 108.800 0.024 0.000 2.176 405 G HA2 -0.453 3.528 3.960 0.035 0.000 0.232 405 G HA3 -0.453 3.530 3.960 0.038 0.000 0.232 405 G C -0.502 174.437 174.900 0.065 0.000 0.986 405 G CA -0.144 44.980 45.100 0.039 0.000 0.643 405 G HN 0.659 8.960 8.290 0.019 0.000 0.522 406 D N 1.913 122.360 120.400 0.078 0.000 2.358 406 D HA 0.143 4.892 4.640 0.182 0.000 0.244 406 D C -1.038 175.350 176.300 0.146 0.000 1.163 406 D CA 0.312 54.404 54.000 0.153 0.000 0.945 406 D CB 1.374 42.276 40.800 0.171 0.000 1.152 406 D HN -0.485 7.864 8.370 0.052 0.052 0.451 407 L N -1.281 120.073 121.223 0.220 0.000 2.346 407 L HA 0.764 5.402 4.340 0.137 -0.215 0.274 407 L C -0.490 176.544 176.870 0.274 0.000 1.007 407 L CA -1.157 53.792 54.840 0.182 0.000 0.818 407 L CB 2.785 44.922 42.059 0.130 0.000 1.284 407 L HN -0.054 8.350 8.230 0.290 0.000 0.424 408 I N 1.734 122.428 120.570 0.207 0.000 2.433 408 I HA 0.461 4.970 4.170 0.334 -0.139 0.292 408 I C -1.186 175.022 176.117 0.153 0.000 1.001 408 I CA -3.022 58.422 61.300 0.240 0.000 1.119 408 I CB 1.176 39.301 38.000 0.208 0.000 1.289 408 I HN 0.446 8.747 8.210 0.152 0.000 0.438 409 E N 5.978 126.298 120.200 0.201 0.000 2.191 409 E HA 0.684 5.211 4.350 0.013 -0.170 0.278 409 E C -1.071 175.612 176.600 0.138 0.000 0.972 409 E CA -1.684 54.795 56.400 0.130 0.000 0.804 409 E CB 2.928 32.763 29.700 0.224 0.000 1.110 409 E HN 0.146 8.678 8.360 0.286 0.000 0.394 410 V N 2.580 122.413 119.914 -0.134 0.000 2.444 410 V HA 0.425 4.576 4.120 -0.236 -0.173 0.294 410 V C -0.867 175.128 176.094 -0.165 0.000 1.022 410 V CA -1.507 60.610 62.300 -0.306 0.000 0.850 410 V CB 1.778 33.098 31.823 -0.839 0.000 0.992 410 V HN 0.311 8.372 8.190 -0.216 0.000 0.426 411 W N 6.969 128.224 121.300 -0.074 0.000 2.570 411 W HA 0.241 4.885 4.660 -0.027 0.000 0.337 411 W C -0.814 175.692 176.519 -0.021 0.000 1.067 411 W CA -0.381 56.960 57.345 -0.007 0.000 1.229 411 W CB 1.870 31.382 29.460 0.087 0.000 1.355 411 W HN 0.754 9.205 8.180 0.451 0.000 0.555 412 G N 0.000 108.918 108.800 0.197 0.000 5.446 412 G HA2 0.000 nan 3.960 nan 0.000 0.244 412 G HA3 0.000 4.049 3.960 0.148 0.000 0.244 412 G CA 0.000 45.189 45.100 0.148 0.000 0.502 412 G HN 0.000 8.395 8.290 0.175 0.000 0.925