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 1x2q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSEI QLNNKVARKV RALYDFEAVE DNELTFKHGE IIIVLDDSDA DATA SEQUENCE NWWKGENHRG IGLFPSNFVT TNLNIETEAA AVSGPSSG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.003 3.960 0.072 0.000 0.244 1 G C 0.000 174.925 174.900 0.041 0.000 0.946 1 G CA 0.000 45.134 45.100 0.056 0.000 0.502 2 S N -1.567 114.158 115.700 0.043 0.000 2.979 2 S HA 0.356 4.842 4.470 0.027 0.000 0.243 2 S C -0.046 174.571 174.600 0.029 0.000 1.036 2 S CA 0.159 58.379 58.200 0.032 0.000 0.846 2 S CB 0.431 63.651 63.200 0.032 0.000 0.806 2 S HN 0.291 8.632 8.310 0.051 0.000 0.568 3 S N -0.976 114.744 115.700 0.033 0.000 2.556 3 S HA 0.122 4.607 4.470 0.025 0.000 0.280 3 S C -2.009 172.610 174.600 0.031 0.000 1.141 3 S CA 0.347 58.563 58.200 0.028 0.000 0.883 3 S CB 0.854 64.067 63.200 0.022 0.000 1.103 3 S HN -0.256 8.078 8.310 0.040 0.000 0.453 4 G N 3.914 112.728 108.800 0.024 0.000 2.944 4 G HA2 -0.011 3.959 3.960 0.018 0.000 0.471 4 G HA3 -0.011 3.967 3.960 0.030 0.000 0.471 4 G C -1.033 173.874 174.900 0.013 0.000 1.388 4 G CA -0.236 44.877 45.100 0.022 0.000 1.087 4 G HN 0.120 8.422 8.290 0.019 0.000 0.596 5 S N 2.196 117.897 115.700 0.001 0.000 2.655 5 S HA 0.120 4.586 4.470 -0.006 0.000 0.231 5 S C 0.321 174.905 174.600 -0.026 0.000 1.044 5 S CA 0.280 58.474 58.200 -0.010 0.000 0.910 5 S CB 0.550 63.744 63.200 -0.009 0.000 0.833 5 S HN 0.184 8.494 8.310 0.000 0.000 0.581 6 S N 1.849 117.529 115.700 -0.033 0.000 3.391 6 S HA -0.133 4.300 4.470 -0.062 0.000 0.458 6 S C 0.036 174.594 174.600 -0.070 0.000 0.812 6 S CA -0.107 58.055 58.200 -0.063 0.000 1.366 6 S CB 0.424 63.572 63.200 -0.086 0.000 0.943 6 S HN -0.116 8.180 8.310 -0.023 0.000 0.680 7 G N 1.731 110.497 108.800 -0.055 0.000 2.421 7 G HA2 -0.030 3.904 3.960 -0.043 0.000 0.238 7 G HA3 -0.030 3.907 3.960 -0.038 0.000 0.238 7 G C -1.213 173.650 174.900 -0.062 0.000 1.544 7 G CA -0.225 44.846 45.100 -0.049 0.000 1.044 7 G HN -0.051 8.211 8.290 -0.046 0.000 0.537 8 S N -2.776 112.895 115.700 -0.048 0.000 2.688 8 S HA 0.290 4.722 4.470 -0.064 0.000 0.275 8 S C -1.188 173.393 174.600 -0.033 0.000 1.175 8 S CA -0.435 57.736 58.200 -0.047 0.000 0.818 8 S CB 1.191 64.366 63.200 -0.041 0.000 1.157 8 S HN 0.317 8.605 8.310 -0.037 0.000 0.482 9 E N -0.963 119.221 120.200 -0.026 0.000 1.187 9 E HA -0.056 4.285 4.350 -0.015 0.000 0.208 9 E C -1.158 175.437 176.600 -0.010 0.000 1.023 9 E CA 0.485 56.876 56.400 -0.016 0.000 0.949 9 E CB -0.590 29.102 29.700 -0.014 0.000 4.811 9 E HN 0.380 8.723 8.360 -0.027 0.000 0.630 10 I N -0.219 120.346 120.570 -0.009 0.000 2.312 10 I HA 0.134 4.305 4.170 0.002 0.000 0.291 10 I C -0.919 175.197 176.117 -0.002 0.000 1.031 10 I CA 0.063 61.362 61.300 0.000 0.000 1.293 10 I CB 0.071 38.078 38.000 0.012 0.000 1.403 10 I HN -0.483 7.717 8.210 -0.016 0.000 0.484 11 Q N 5.673 125.472 119.800 -0.001 0.000 3.793 11 Q HA 0.139 4.478 4.340 -0.001 0.000 0.167 11 Q C -1.930 174.068 176.000 -0.002 0.000 0.828 11 Q CA 0.282 56.083 55.803 -0.003 0.000 0.847 11 Q CB 1.130 29.864 28.738 -0.007 0.000 1.498 11 Q HN 0.233 8.503 8.270 -0.000 0.000 0.471 12 L N 4.094 125.317 121.223 -0.000 0.000 2.422 12 L HA 0.347 4.686 4.340 -0.002 0.000 0.263 12 L C -2.342 174.528 176.870 0.000 0.000 1.372 12 L CA 0.224 55.063 54.840 -0.000 0.000 0.857 12 L CB 1.264 43.323 42.059 0.000 0.000 1.024 12 L HN 0.232 8.463 8.230 0.002 0.000 0.507 13 N N 0.522 119.221 118.700 -0.001 0.000 4.190 13 N HA -0.051 4.688 4.740 -0.001 0.000 0.184 13 N C -2.157 173.351 175.510 -0.004 0.000 1.230 13 N CA -0.553 52.496 53.050 -0.001 0.000 0.927 13 N CB 0.361 38.848 38.487 0.000 0.000 1.653 13 N HN -0.141 8.238 8.380 -0.002 0.000 0.832 14 N N 1.480 120.178 118.700 -0.004 0.000 2.430 14 N HA 0.156 4.893 4.740 -0.006 0.000 0.265 14 N C -0.867 174.639 175.510 -0.007 0.000 1.100 14 N CA 0.143 53.190 53.050 -0.006 0.000 0.961 14 N CB 0.375 38.859 38.487 -0.005 0.000 1.075 14 N HN 0.261 8.639 8.380 -0.004 0.000 0.478 15 K N 4.544 124.939 120.400 -0.009 0.000 2.543 15 K HA 0.167 4.481 4.320 -0.010 0.000 0.255 15 K C -1.573 175.019 176.600 -0.013 0.000 0.934 15 K CA -0.562 55.718 56.287 -0.010 0.000 0.810 15 K CB 2.034 34.528 32.500 -0.010 0.000 1.315 15 K HN 0.094 8.339 8.250 -0.009 0.000 0.433 16 V N 1.783 121.688 119.914 -0.015 0.000 2.408 16 V HA 0.311 4.421 4.120 -0.017 0.000 0.267 16 V C -1.067 175.013 176.094 -0.024 0.000 1.047 16 V CA -0.525 61.765 62.300 -0.018 0.000 0.937 16 V CB -0.956 30.857 31.823 -0.016 0.000 0.999 16 V HN 0.163 8.345 8.190 -0.014 0.000 0.472 17 A N 6.328 129.131 122.820 -0.028 0.000 2.610 17 A HA 0.151 4.444 4.320 -0.045 0.000 0.291 17 A C -2.132 175.426 177.584 -0.043 0.000 1.086 17 A CA -0.305 51.708 52.037 -0.039 0.000 0.677 17 A CB 2.580 21.558 19.000 -0.036 0.000 1.278 17 A HN -0.062 8.074 8.150 -0.024 0.000 0.414 18 R N 0.405 120.866 120.500 -0.065 0.000 2.272 18 R HA 0.050 4.362 4.340 -0.046 0.000 0.334 18 R C -1.017 175.253 176.300 -0.050 0.000 1.117 18 R CA -0.477 55.582 56.100 -0.068 0.000 0.966 18 R CB 0.182 30.404 30.300 -0.129 0.000 1.049 18 R HN 0.298 8.518 8.270 -0.082 0.000 0.477 19 K N 5.633 126.018 120.400 -0.024 0.000 2.118 19 K HA 0.331 4.773 4.320 -0.025 -0.137 0.264 19 K C -0.854 175.753 176.600 0.012 0.000 1.000 19 K CA -0.225 56.052 56.287 -0.016 0.000 0.929 19 K CB 1.632 34.120 32.500 -0.019 0.000 1.021 19 K HN 0.079 8.318 8.250 -0.020 0.000 0.463 20 V N -6.108 113.811 119.914 0.008 0.000 3.048 20 V HA 0.599 4.875 4.120 0.054 -0.123 0.303 20 V C -2.413 173.665 176.094 -0.027 0.000 1.214 20 V CA -2.755 59.570 62.300 0.042 0.000 0.984 20 V CB 4.208 36.129 31.823 0.162 0.000 1.054 20 V HN 0.453 8.541 8.190 -0.026 0.086 0.430 21 R N 4.415 124.904 120.500 -0.017 0.000 2.255 21 R HA 0.367 4.761 4.340 -0.090 -0.108 0.326 21 R C -0.456 175.812 176.300 -0.054 0.000 0.986 21 R CA -1.839 54.227 56.100 -0.057 0.000 0.847 21 R CB 2.426 32.699 30.300 -0.046 0.000 1.111 21 R HN -0.094 8.186 8.270 0.016 0.000 0.452 22 A N 6.577 129.333 122.820 -0.106 0.000 2.524 22 A HA -0.065 4.353 4.320 -0.026 -0.113 0.250 22 A C -0.552 177.086 177.584 0.090 0.000 1.078 22 A CA 0.697 52.714 52.037 -0.033 0.000 0.761 22 A CB 0.441 19.409 19.000 -0.052 0.000 1.012 22 A HN 1.034 9.091 8.150 -0.156 0.000 0.500 23 L N 4.861 126.106 121.223 0.037 0.000 2.221 23 L HA -0.009 4.335 4.340 0.006 0.000 0.202 23 L C 0.127 176.754 176.870 -0.404 0.000 1.074 23 L CA 2.163 56.861 54.840 -0.238 0.000 0.795 23 L CB 0.770 42.462 42.059 -0.612 0.000 0.960 23 L HN 1.267 9.416 8.230 0.076 0.127 0.458 24 Y N -4.589 115.767 120.300 0.094 0.000 2.587 24 Y HA 0.122 4.657 4.550 -0.024 0.000 0.337 24 Y C -1.139 175.019 175.900 0.430 0.000 1.065 24 Y CA -1.929 56.197 58.100 0.044 0.000 1.126 24 Y CB 2.717 40.900 38.460 -0.462 0.000 1.279 24 Y HN -0.706 7.666 8.280 0.153 0.000 0.489 25 D N 1.667 122.385 120.400 0.530 0.000 2.336 25 D HA 0.091 5.016 4.640 0.546 0.043 0.249 25 D C -1.449 175.165 176.300 0.523 0.000 1.213 25 D CA 0.953 55.246 54.000 0.488 0.000 0.870 25 D CB -0.039 40.937 40.800 0.294 0.000 1.076 25 D HN 0.207 8.817 8.370 0.400 0.000 0.483 26 F N 5.478 125.570 119.950 0.237 0.000 2.461 26 F HA 0.162 4.723 4.527 0.056 0.000 0.332 26 F C -2.129 173.485 175.800 -0.311 0.000 1.073 26 F CA -1.493 56.401 58.000 -0.178 0.000 1.017 26 F CB 3.296 41.728 39.000 -0.946 0.000 1.301 26 F HN -0.183 8.431 8.300 0.524 0.000 0.492 27 E N 0.609 120.126 120.200 -1.139 0.000 2.415 27 E HA 0.056 4.212 4.350 -0.323 0.000 0.302 27 E C -1.583 174.579 176.600 -0.731 0.000 0.907 27 E CA -0.392 55.632 56.400 -0.627 0.000 0.798 27 E CB 2.115 31.602 29.700 -0.354 0.000 1.315 27 E HN -0.117 6.555 8.360 -2.814 0.000 0.396 28 A N 6.387 129.070 122.820 -0.228 0.000 2.603 28 A HA -0.218 4.233 4.320 0.218 0.000 0.235 28 A C -1.384 176.135 177.584 -0.109 0.000 1.035 28 A CA 1.887 53.919 52.037 -0.009 0.000 0.755 28 A CB 0.516 19.562 19.000 0.076 0.000 0.954 28 A HN 0.577 8.677 8.150 -0.082 0.000 0.511 29 V N 1.253 121.150 119.914 -0.029 0.000 3.307 29 V HA 0.035 4.107 4.120 -0.079 0.000 0.244 29 V C 0.023 176.129 176.094 0.018 0.000 1.196 29 V CA 0.717 62.996 62.300 -0.034 0.000 1.132 29 V CB 1.051 32.856 31.823 -0.029 0.000 0.875 29 V HN 0.302 8.706 8.190 0.095 -0.157 0.468 30 E N 0.275 120.511 120.200 0.060 0.000 2.803 30 E HA 0.078 4.441 4.350 0.022 0.000 0.250 30 E C -0.950 175.665 176.600 0.026 0.000 1.102 30 E CA -0.825 55.597 56.400 0.037 0.000 1.017 30 E CB 0.829 30.546 29.700 0.029 0.000 1.346 30 E HN -0.487 7.937 8.360 0.108 0.000 0.532 31 D N -0.384 120.022 120.400 0.009 0.000 2.587 31 D HA 0.100 4.747 4.640 0.012 0.000 0.233 31 D C -0.930 175.375 176.300 0.008 0.000 1.213 31 D CA 0.257 54.261 54.000 0.007 0.000 0.827 31 D CB 0.064 40.863 40.800 -0.003 0.000 1.006 31 D HN -0.048 8.321 8.370 -0.002 0.000 0.490 32 N N -0.959 117.753 118.700 0.019 0.000 2.776 32 N HA 0.006 4.762 4.740 0.027 0.000 0.215 32 N C -1.962 173.583 175.510 0.058 0.000 1.347 32 N CA 0.312 53.374 53.050 0.020 0.000 1.323 32 N CB 0.659 39.134 38.487 -0.021 0.000 1.547 32 N HN -0.170 8.140 8.380 0.033 0.090 0.582 33 E N -1.298 118.971 120.200 0.116 0.000 2.404 33 E HA 0.547 5.092 4.350 0.228 -0.059 0.264 33 E C -1.371 175.367 176.600 0.230 0.000 0.946 33 E CA -1.872 54.661 56.400 0.221 0.000 0.806 33 E CB 3.799 33.688 29.700 0.315 0.000 1.334 33 E HN -0.128 8.291 8.360 0.099 0.000 0.429 34 L N 0.099 121.507 121.223 0.309 0.000 2.289 34 L HA 0.292 4.761 4.340 0.214 0.000 0.285 34 L C -1.194 175.805 176.870 0.215 0.000 1.049 34 L CA -0.777 54.225 54.840 0.269 0.000 0.804 34 L CB 1.881 44.149 42.059 0.348 0.000 1.195 34 L HN 0.780 9.150 8.230 0.377 0.086 0.428 35 T N 7.862 122.509 114.554 0.156 0.000 2.788 35 T HA 0.234 4.579 4.350 -0.008 0.000 0.296 35 T C -1.582 173.196 174.700 0.131 0.000 1.009 35 T CA -0.486 61.649 62.100 0.058 0.000 0.949 35 T CB 0.657 69.552 68.868 0.047 0.000 0.946 35 T HN 0.243 8.580 8.240 0.162 0.000 0.453 36 F N 1.882 121.959 119.950 0.211 0.000 2.711 36 F HA 0.343 4.942 4.527 0.120 0.000 0.313 36 F C -3.043 172.880 175.800 0.205 0.000 1.141 36 F CA -2.379 55.709 58.000 0.147 0.000 0.941 36 F CB 1.718 40.747 39.000 0.049 0.000 1.349 36 F HN -0.211 7.791 8.300 -0.496 0.000 0.464 37 K N -2.120 118.580 120.400 0.500 0.000 2.312 37 K HA 0.210 4.778 4.320 0.413 0.000 0.236 37 K C -0.863 175.996 176.600 0.432 0.000 1.079 37 K CA -2.202 54.327 56.287 0.404 0.000 0.900 37 K CB 2.995 35.638 32.500 0.237 0.000 1.297 37 K HN -0.159 8.482 8.250 0.419 -0.140 0.498 38 H N -1.030 118.191 119.070 0.252 0.000 2.707 38 H HA -0.267 4.482 4.556 0.183 -0.083 0.359 38 H C 1.640 177.015 175.328 0.079 0.000 1.113 38 H CA 1.869 58.010 56.048 0.155 0.000 1.422 38 H CB 1.310 31.130 29.762 0.097 0.000 1.443 38 H HN -0.144 8.710 8.280 0.400 -0.335 0.591 39 G N 7.206 115.627 108.800 -0.631 0.000 2.640 39 G HA2 -0.444 3.200 3.960 -0.526 0.000 0.226 39 G HA3 -0.444 3.145 3.960 -0.619 0.000 0.226 39 G C -0.039 174.730 174.900 -0.217 0.000 1.222 39 G CA 0.391 45.161 45.100 -0.550 0.000 0.729 39 G HN 1.050 9.033 8.290 -0.308 0.122 0.516 40 E N 2.030 122.157 120.200 -0.123 0.000 2.534 40 E HA -0.154 4.156 4.350 -0.066 0.000 0.264 40 E C -0.843 175.690 176.600 -0.111 0.000 0.981 40 E CA 0.572 56.933 56.400 -0.065 0.000 0.948 40 E CB 0.472 30.192 29.700 0.033 0.000 0.934 40 E HN -0.493 7.723 8.360 -0.086 0.091 0.459 41 I N 1.291 121.806 120.570 -0.092 0.000 2.499 41 I HA 0.397 4.649 4.170 -0.120 -0.154 0.296 41 I C -0.236 175.797 176.117 -0.140 0.000 0.992 41 I CA -1.494 59.743 61.300 -0.105 0.000 1.297 41 I CB 0.566 38.527 38.000 -0.065 0.000 1.410 41 I HN 0.146 8.319 8.210 -0.062 0.000 0.507 42 I N 2.793 123.258 120.570 -0.174 0.000 2.534 42 I HA 0.324 4.551 4.170 -0.169 -0.158 0.288 42 I C -1.137 174.918 176.117 -0.104 0.000 1.077 42 I CA -0.976 60.196 61.300 -0.214 0.000 1.051 42 I CB 4.129 41.823 38.000 -0.511 0.000 1.234 42 I HN 1.056 9.065 8.210 -0.142 0.116 0.425 43 I N 7.672 128.201 120.570 -0.067 0.000 2.291 43 I HA 0.124 4.403 4.170 -0.038 -0.132 0.292 43 I C -0.175 175.927 176.117 -0.024 0.000 1.064 43 I CA -1.121 60.156 61.300 -0.038 0.000 1.269 43 I CB 0.019 38.001 38.000 -0.030 0.000 1.418 43 I HN 1.297 9.347 8.210 -0.067 0.120 0.485 44 V N 8.896 128.788 119.914 -0.038 0.000 2.479 44 V HA -0.247 3.988 4.120 0.022 -0.102 0.281 44 V C -0.695 175.322 176.094 -0.128 0.000 1.031 44 V CA 1.710 63.958 62.300 -0.087 0.000 1.038 44 V CB -0.571 31.085 31.823 -0.279 0.000 0.981 44 V HN 1.160 9.226 8.190 -0.046 0.096 0.478 45 L N 7.331 128.500 121.223 -0.091 0.000 2.286 45 L HA 0.062 4.353 4.340 -0.081 0.000 0.203 45 L C 0.505 177.302 176.870 -0.121 0.000 1.068 45 L CA 1.113 55.904 54.840 -0.081 0.000 0.811 45 L CB 0.513 42.552 42.059 -0.032 0.000 0.989 45 L HN 0.742 8.829 8.230 -0.041 0.119 0.467 46 D N -0.858 119.454 120.400 -0.148 0.000 2.787 46 D HA 0.230 4.777 4.640 -0.156 0.000 0.246 46 D C -2.023 174.079 176.300 -0.331 0.000 1.150 46 D CA -0.157 53.743 54.000 -0.165 0.000 0.864 46 D CB 2.857 43.617 40.800 -0.067 0.000 1.481 46 D HN -0.122 8.064 8.370 -0.122 0.111 0.509 47 D N 2.872 123.050 120.400 -0.370 0.000 2.908 47 D HA 0.165 4.312 4.640 -0.823 0.000 0.361 47 D C -0.085 176.213 176.300 -0.002 0.000 1.416 47 D CA -0.736 52.930 54.000 -0.556 0.000 0.796 47 D CB 0.822 41.036 40.800 -0.975 0.000 1.185 47 D HN 0.255 8.480 8.370 -0.241 0.000 0.451 48 S N 0.791 116.510 115.700 0.033 0.000 2.356 48 S HA -0.204 4.302 4.470 0.059 0.000 0.223 48 S C 0.298 174.992 174.600 0.157 0.000 1.032 48 S CA 2.391 60.640 58.200 0.081 0.000 1.005 48 S CB 0.168 63.400 63.200 0.053 0.000 0.867 48 S HN 0.051 8.358 8.310 -0.007 0.000 0.449 49 D N -1.753 118.776 120.400 0.215 0.000 2.332 49 D HA 0.113 4.845 4.640 0.153 0.000 0.252 49 D C -1.016 175.442 176.300 0.263 0.000 1.050 49 D CA -0.795 53.332 54.000 0.211 0.000 0.970 49 D CB 2.555 43.479 40.800 0.207 0.000 1.141 49 D HN -0.427 8.077 8.370 0.222 0.000 0.485 50 A N -0.178 122.685 122.820 0.073 0.000 2.085 50 A HA 0.028 4.178 4.320 -0.283 0.000 0.208 50 A C 1.188 178.599 177.584 -0.289 0.000 1.191 50 A CA 1.969 53.913 52.037 -0.156 0.000 0.799 50 A CB 1.163 20.089 19.000 -0.123 0.000 0.877 50 A HN 0.280 8.466 8.150 0.059 0.000 0.473 51 N N -2.025 116.589 118.700 -0.142 0.000 2.080 51 N HA -0.138 4.394 4.740 -0.346 0.000 0.189 51 N C -0.717 174.492 175.510 -0.501 0.000 1.036 51 N CA 3.448 56.325 53.050 -0.289 0.000 0.846 51 N CB 0.949 39.380 38.487 -0.094 0.000 1.015 51 N HN -0.594 7.930 8.380 -0.012 -0.152 0.423 52 W N -3.954 117.293 121.300 -0.089 0.000 2.666 52 W HA 0.180 4.858 4.660 -0.179 -0.126 0.334 52 W C -0.670 175.868 176.519 0.032 0.000 1.051 52 W CA -1.143 56.151 57.345 -0.085 0.000 1.224 52 W CB 1.950 31.399 29.460 -0.018 0.000 1.405 52 W HN -0.915 7.428 8.180 0.272 0.000 0.513 53 W N 2.939 124.083 121.300 -0.259 0.000 2.739 53 W HA 0.262 4.839 4.660 -0.138 0.000 0.331 53 W C -1.448 175.021 176.519 -0.083 0.000 1.049 53 W CA -2.153 54.990 57.345 -0.337 0.000 1.234 53 W CB 3.909 32.930 29.460 -0.731 0.000 1.404 53 W HN 1.279 9.247 8.180 -0.151 0.121 0.477 54 K N 5.830 126.328 120.400 0.164 0.000 2.263 54 K HA 0.364 4.856 4.320 0.288 0.000 0.282 54 K C -1.290 175.424 176.600 0.190 0.000 1.089 54 K CA -0.812 55.590 56.287 0.191 0.000 0.907 54 K CB 1.185 33.740 32.500 0.092 0.000 1.148 54 K HN 0.495 8.768 8.250 0.040 0.000 0.470 55 G N 4.704 113.705 108.800 0.335 0.000 2.818 55 G HA2 0.680 4.894 3.960 0.099 0.000 0.286 55 G HA3 0.680 4.768 3.960 0.272 0.035 0.286 55 G C -3.374 171.582 174.900 0.093 0.000 1.364 55 G CA -1.242 43.979 45.100 0.201 0.000 0.938 55 G HN -0.242 8.316 8.290 0.447 0.000 0.490 56 E N -1.597 118.613 120.200 0.016 0.000 2.343 56 E HA 0.694 5.189 4.350 0.025 -0.130 0.270 56 E C -1.947 174.635 176.600 -0.029 0.000 0.895 56 E CA -2.247 54.155 56.400 0.004 0.000 0.767 56 E CB 4.069 33.774 29.700 0.008 0.000 1.248 56 E HN 0.582 8.872 8.360 -0.005 0.067 0.440 57 N N 3.965 122.661 118.700 -0.007 0.000 2.825 57 N HA 0.340 5.078 4.740 -0.003 0.000 0.253 57 N C -0.045 175.490 175.510 0.042 0.000 1.426 57 N CA -1.413 51.643 53.050 0.010 0.000 0.851 57 N CB 2.177 40.669 38.487 0.009 0.000 1.470 57 N HN 0.741 8.998 8.380 0.007 0.128 0.517 58 H N 2.328 121.401 119.070 0.004 0.000 2.297 58 H HA -0.478 4.082 4.556 0.007 0.000 0.289 58 H C 0.952 176.296 175.328 0.028 0.000 1.105 58 H CA 3.877 59.933 56.048 0.013 0.000 1.219 58 H CB -0.095 29.674 29.762 0.012 0.000 1.351 58 H HN 0.606 8.996 8.280 0.183 0.000 0.481 59 R N -1.202 119.083 120.500 -0.360 0.000 2.096 59 R HA -0.255 3.692 4.340 -0.655 0.000 0.240 59 R C 0.134 176.326 176.300 -0.180 0.000 1.139 59 R CA 1.589 57.484 56.100 -0.342 0.000 0.952 59 R CB 0.503 30.773 30.300 -0.051 0.000 0.854 59 R HN 0.161 8.452 8.270 -0.010 -0.028 0.436 60 G N -4.262 104.495 108.800 -0.072 0.000 2.356 60 G HA2 -0.125 3.806 3.960 -0.036 0.000 0.266 60 G HA3 -0.125 3.818 3.960 -0.028 0.000 0.266 60 G C -2.634 172.278 174.900 0.019 0.000 1.312 60 G CA -0.213 44.870 45.100 -0.028 0.000 0.922 60 G HN 0.024 8.659 8.290 -0.033 -0.365 0.480 61 I N 1.885 122.474 120.570 0.032 0.000 2.793 61 I HA 0.597 4.946 4.170 0.066 -0.140 0.313 61 I C 0.309 176.483 176.117 0.095 0.000 0.998 61 I CA -0.787 60.550 61.300 0.061 0.000 1.140 61 I CB 2.981 41.009 38.000 0.047 0.000 1.327 61 I HN 0.213 8.436 8.210 0.022 0.000 0.491 62 G N 0.834 109.720 108.800 0.143 0.000 2.325 62 G HA2 0.162 4.205 3.960 0.139 0.000 0.297 62 G HA3 0.162 4.379 3.960 0.187 -0.146 0.297 62 G C -2.745 172.331 174.900 0.293 0.000 1.448 62 G CA 0.047 45.257 45.100 0.183 0.000 0.838 62 G HN -0.370 8.014 8.290 0.157 0.000 0.579 63 L N -0.276 121.126 121.223 0.299 0.000 2.399 63 L HA 0.738 5.480 4.340 0.422 -0.149 0.266 63 L C -0.588 176.604 176.870 0.536 0.000 1.114 63 L CA -0.628 54.455 54.840 0.406 0.000 0.804 63 L CB 1.052 43.283 42.059 0.286 0.000 1.146 63 L HN -0.154 8.163 8.230 0.232 0.052 0.451 64 F N -3.434 116.661 119.950 0.243 0.000 2.799 64 F HA 0.782 5.285 4.527 -0.320 -0.168 0.316 64 F C -3.145 172.576 175.800 -0.132 0.000 1.155 64 F CA -2.229 55.690 58.000 -0.134 0.000 0.916 64 F CB 1.129 40.061 39.000 -0.113 0.000 1.294 64 F HN 0.076 8.571 8.300 0.325 0.000 0.447 65 P HA 0.437 4.648 4.420 -0.648 -0.180 0.279 65 P C 0.343 177.319 177.300 -0.539 0.000 1.239 65 P CA -1.020 61.751 63.100 -0.549 0.000 0.789 65 P CB 0.872 32.359 31.700 -0.355 0.000 0.933 66 S N 1.111 116.360 115.700 -0.753 0.000 2.527 66 S HA -0.257 3.863 4.470 -0.584 0.000 0.222 66 S C 0.777 175.130 174.600 -0.411 0.000 0.985 66 S CA 2.265 59.911 58.200 -0.923 0.000 0.921 66 S CB -0.315 61.418 63.200 -2.445 0.000 0.772 66 S HN 0.127 7.959 8.310 -0.797 0.000 0.529 67 N N -2.298 116.293 118.700 -0.182 0.000 2.362 67 N HA -0.031 4.662 4.740 -0.078 0.000 0.204 67 N C -1.115 174.559 175.510 0.274 0.000 1.166 67 N CA 0.642 53.693 53.050 0.003 0.000 0.831 67 N CB -1.199 37.277 38.487 -0.018 0.000 1.008 67 N HN 0.104 8.314 8.380 -0.204 0.048 0.472 68 F N -1.169 118.880 119.950 0.165 0.000 2.724 68 F HA 0.201 5.093 4.527 0.609 0.000 0.306 68 F C -1.474 174.492 175.800 0.277 0.000 1.100 68 F CA 0.195 58.433 58.000 0.397 0.000 1.255 68 F CB 2.166 41.461 39.000 0.492 0.000 1.072 68 F HN -0.573 7.875 8.300 0.412 0.099 0.589 69 V N -8.297 111.826 119.914 0.348 0.000 3.234 69 V HA 0.813 5.147 4.120 0.120 -0.142 0.317 69 V C -0.925 175.244 176.094 0.124 0.000 1.147 69 V CA -3.138 59.284 62.300 0.202 0.000 1.037 69 V CB 2.621 34.610 31.823 0.276 0.000 1.148 69 V HN -0.979 7.414 8.190 0.338 0.000 0.455 70 T N 0.421 115.030 114.554 0.092 0.000 2.928 70 T HA 0.371 4.764 4.350 0.071 0.000 0.296 70 T C 0.076 174.830 174.700 0.089 0.000 1.000 70 T CA -1.737 60.404 62.100 0.068 0.000 0.989 70 T CB 1.900 70.778 68.868 0.016 0.000 1.005 70 T HN -0.031 8.336 8.240 0.078 -0.080 0.442 71 T N 5.920 120.538 114.554 0.107 0.000 4.647 71 T HA -0.092 4.330 4.350 0.121 0.000 0.224 71 T C -0.614 174.121 174.700 0.058 0.000 0.928 71 T CA 0.309 62.473 62.100 0.106 0.000 0.969 71 T CB -1.388 67.558 68.868 0.130 0.000 1.425 71 T HN 0.334 8.636 8.240 0.103 0.000 1.045 72 N N 1.837 120.562 118.700 0.040 0.000 3.987 72 N HA -0.015 4.737 4.740 0.019 0.000 0.170 72 N C -0.365 175.149 175.510 0.007 0.000 1.436 72 N CA 0.544 53.606 53.050 0.020 0.000 0.843 72 N CB 0.969 39.465 38.487 0.016 0.000 1.734 72 N HN 0.007 8.351 8.380 0.043 0.062 0.746 73 L N 0.900 122.124 121.223 0.001 0.000 1.991 73 L HA -0.390 3.939 4.340 -0.018 0.000 0.221 73 L C -0.450 176.410 176.870 -0.016 0.000 1.079 73 L CA 2.652 57.484 54.840 -0.013 0.000 0.778 73 L CB 0.093 42.143 42.059 -0.016 0.000 0.893 73 L HN 0.184 8.417 8.230 0.005 0.000 0.437 74 N N -6.070 112.624 118.700 -0.011 0.000 2.516 74 N HA 0.079 4.813 4.740 -0.011 0.000 0.268 74 N C -1.195 174.311 175.510 -0.006 0.000 1.096 74 N CA -0.849 52.194 53.050 -0.011 0.000 0.954 74 N CB 2.619 41.097 38.487 -0.015 0.000 1.676 74 N HN -0.606 7.769 8.380 -0.007 0.000 0.490 75 I N 3.402 123.969 120.570 -0.005 0.000 2.574 75 I HA -0.189 3.981 4.170 -0.001 0.000 0.291 75 I C -0.015 176.100 176.117 -0.004 0.000 1.131 75 I CA 0.990 62.288 61.300 -0.003 0.000 1.352 75 I CB -0.752 37.247 38.000 -0.002 0.000 1.431 75 I HN 0.303 8.509 8.210 -0.005 0.000 0.543 76 E N 7.880 128.078 120.200 -0.003 0.000 2.146 76 E HA 0.084 4.431 4.350 -0.005 0.000 0.282 76 E C -0.269 176.329 176.600 -0.002 0.000 0.989 76 E CA -0.199 56.199 56.400 -0.004 0.000 0.799 76 E CB 1.284 30.981 29.700 -0.004 0.000 1.088 76 E HN 0.081 8.440 8.360 -0.002 0.000 0.397 77 T N 5.163 119.715 114.554 -0.003 0.000 2.643 77 T HA -0.182 4.167 4.350 -0.001 0.000 0.264 77 T C 0.108 174.807 174.700 -0.002 0.000 1.045 77 T CA 1.840 63.939 62.100 -0.002 0.000 1.155 77 T CB 0.284 69.151 68.868 -0.002 0.000 0.863 77 T HN 0.339 8.577 8.240 -0.003 0.000 0.420 78 E N 1.432 121.631 120.200 -0.002 0.000 2.344 78 E HA -0.074 4.275 4.350 -0.002 0.000 0.270 78 E C -1.348 175.251 176.600 -0.002 0.000 1.021 78 E CA 0.381 56.780 56.400 -0.002 0.000 0.887 78 E CB 0.514 30.212 29.700 -0.003 0.000 0.997 78 E HN -0.380 7.978 8.360 -0.003 0.000 0.429 79 A N 2.604 125.423 122.820 -0.002 0.000 3.044 79 A HA 0.147 4.465 4.320 -0.002 0.000 0.289 79 A C -1.767 175.817 177.584 -0.001 0.000 1.236 79 A CA 0.099 52.136 52.037 -0.001 0.000 0.871 79 A CB 0.625 19.625 19.000 -0.001 0.000 1.424 79 A HN 0.233 8.383 8.150 -0.001 0.000 0.564 80 A N 1.623 124.442 122.820 -0.002 0.000 2.341 80 A HA 0.376 4.695 4.320 -0.001 0.000 0.326 80 A C -1.017 176.566 177.584 -0.002 0.000 1.402 80 A CA -0.045 51.992 52.037 -0.001 0.000 0.957 80 A CB -0.249 18.750 19.000 -0.002 0.000 1.151 80 A HN 0.407 8.556 8.150 -0.002 0.000 0.533 81 A N 4.307 127.126 122.820 -0.001 0.000 1.878 81 A HA 0.083 4.402 4.320 -0.002 0.000 0.201 81 A C 0.943 178.526 177.584 -0.001 0.000 1.831 81 A CA 0.549 52.585 52.037 -0.002 0.000 1.050 81 A CB 0.316 19.315 19.000 -0.002 0.000 1.063 81 A HN 0.491 8.640 8.150 -0.001 0.000 0.588 82 V N -0.062 119.852 119.914 -0.001 0.000 2.229 82 V HA -0.261 3.859 4.120 -0.001 0.000 0.243 82 V C 1.830 177.924 176.094 -0.001 0.000 1.042 82 V CA 0.765 63.064 62.300 -0.001 0.000 1.000 82 V CB -0.087 31.736 31.823 -0.000 0.000 0.637 82 V HN 0.305 8.495 8.190 -0.001 0.000 0.446 83 S N -3.001 112.699 115.700 -0.000 0.000 1.552 83 S HA -0.366 4.103 4.470 -0.000 0.000 0.237 83 S C 0.022 174.622 174.600 -0.000 0.000 0.756 83 S CA 1.322 59.521 58.200 -0.000 0.000 1.349 83 S CB -0.186 63.014 63.200 -0.001 0.000 1.675 83 S HN 0.288 8.598 8.310 -0.000 0.000 0.517 84 G N -1.436 107.363 108.800 -0.000 0.000 2.340 84 G HA2 0.124 4.084 3.960 0.000 0.000 0.299 84 G HA3 0.124 4.084 3.960 -0.000 0.000 0.299 84 G C -3.361 171.539 174.900 -0.000 0.000 1.291 84 G CA 0.101 45.201 45.100 -0.000 0.000 0.841 84 G HN -0.322 7.892 8.290 -0.000 0.075 0.500 85 P HA 0.007 4.427 4.420 -0.000 0.000 0.217 85 P C 0.844 178.144 177.300 -0.000 0.000 1.154 85 P CA 0.528 63.628 63.100 -0.000 0.000 0.841 85 P CB 0.818 32.518 31.700 -0.000 0.000 0.790 86 S N -2.951 112.749 115.700 -0.000 0.000 1.552 86 S HA -0.280 4.190 4.470 -0.000 0.000 0.237 86 S C -0.299 174.301 174.600 -0.000 0.000 0.756 86 S CA 1.564 59.764 58.200 -0.000 0.000 1.349 86 S CB -0.429 62.771 63.200 -0.001 0.000 1.675 86 S HN 0.183 8.493 8.310 -0.000 0.000 0.517 87 S N -0.872 114.828 115.700 -0.000 0.000 2.578 87 S HA 0.174 4.644 4.470 -0.000 0.000 0.272 87 S C -1.535 173.065 174.600 -0.000 0.000 1.145 87 S CA -0.180 58.020 58.200 -0.000 0.000 0.835 87 S CB 1.431 64.630 63.200 -0.001 0.000 1.104 87 S HN -0.191 8.046 8.310 -0.000 0.073 0.458 88 G N 0.000 108.800 108.800 -0.000 0.000 5.446 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 88 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 88 G HN 0.000 8.290 8.290 -0.000 0.000 0.925