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 1giw_33_A DATA FIRST_RESID 1 DATA SEQUENCE GDVEKGKKIF VQKCAQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGFTYTD DATA SEQUENCE ANKNKGITWK EETLMEYLEN PKKYIPGTKM IFAGIKKKTE REDLIAYLKK DATA SEQUENCE ATNE 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 3.978 3.960 0.029 0.000 0.244 1 G C 0.000 174.911 174.900 0.018 0.000 0.946 1 G CA 0.000 45.113 45.100 0.021 0.000 0.502 2 D N 0.972 121.385 120.400 0.022 0.000 2.177 2 D HA 0.419 5.065 4.640 0.010 0.000 0.247 2 D C 0.921 177.237 176.300 0.027 0.000 1.063 2 D CA -1.312 52.698 54.000 0.016 0.000 0.867 2 D CB 2.207 43.013 40.800 0.011 0.000 1.168 2 D HN 0.336 9.206 8.370 0.027 -0.483 0.445 3 V N 6.389 126.317 119.914 0.023 0.000 2.358 3 V HA -0.302 3.865 4.120 0.079 0.000 0.246 3 V C 1.165 177.270 176.094 0.017 0.000 1.047 3 V CA 3.540 65.867 62.300 0.046 0.000 1.035 3 V CB 0.483 32.327 31.823 0.036 0.000 0.658 3 V HN 0.517 8.714 8.190 0.012 0.000 0.452 4 E N -1.604 118.587 120.200 -0.015 0.000 2.046 4 E HA -0.190 4.101 4.350 -0.099 0.000 0.190 4 E C 2.453 179.021 176.600 -0.054 0.000 0.982 4 E CA 3.644 60.011 56.400 -0.054 0.000 0.800 4 E CB -1.008 28.671 29.700 -0.036 0.000 0.756 4 E HN 0.604 8.961 8.360 -0.005 0.000 0.449 5 K N -0.055 120.335 120.400 -0.017 0.000 2.044 5 K HA -0.287 4.028 4.320 -0.008 0.000 0.210 5 K C 2.296 178.906 176.600 0.017 0.000 1.049 5 K CA 2.902 59.188 56.287 -0.001 0.000 0.927 5 K CB -0.558 31.950 32.500 0.013 0.000 0.713 5 K HN 0.093 8.338 8.250 -0.007 0.000 0.443 6 G N -1.322 107.504 108.800 0.043 0.000 2.514 6 G HA2 -0.376 3.667 3.960 0.137 0.000 0.217 6 G HA3 -0.376 3.814 3.960 0.167 -0.129 0.217 6 G C 0.864 175.813 174.900 0.082 0.000 1.198 6 G CA 2.289 47.459 45.100 0.116 0.000 0.780 6 G HN 0.413 8.610 8.290 0.039 0.116 0.565 7 K N 0.849 121.122 120.400 -0.212 0.000 2.097 7 K HA -0.355 3.435 4.320 -0.883 0.000 0.206 7 K C 2.215 178.695 176.600 -0.200 0.000 1.049 7 K CA 2.917 58.776 56.287 -0.712 0.000 0.933 7 K CB -0.527 31.098 32.500 -1.458 0.000 0.717 7 K HN 0.065 8.103 8.250 -0.176 0.106 0.442 8 K N -0.062 120.272 120.400 -0.109 0.000 2.002 8 K HA -0.234 4.055 4.320 -0.051 0.000 0.209 8 K C 2.698 179.297 176.600 -0.001 0.000 1.048 8 K CA 3.029 59.289 56.287 -0.044 0.000 0.930 8 K CB -0.105 32.373 32.500 -0.036 0.000 0.714 8 K HN -0.104 8.057 8.250 -0.110 0.023 0.438 9 I N -0.195 120.390 120.570 0.026 0.000 2.286 9 I HA -0.342 3.833 4.170 0.009 0.000 0.245 9 I C 2.114 178.242 176.117 0.019 0.000 1.104 9 I CA 3.594 64.913 61.300 0.031 0.000 1.397 9 I CB 0.243 38.274 38.000 0.052 0.000 1.072 9 I HN 0.128 8.356 8.210 0.030 0.000 0.417 10 F N 2.284 122.242 119.950 0.015 0.000 2.015 10 F HA -0.443 4.104 4.527 0.033 0.000 0.297 10 F C 1.472 177.288 175.800 0.028 0.000 1.141 10 F CA 3.805 61.829 58.000 0.040 0.000 1.192 10 F CB -0.322 38.760 39.000 0.137 0.000 0.957 10 F HN 0.323 8.650 8.300 0.225 0.107 0.491 11 V N -1.149 118.682 119.914 -0.138 0.000 2.324 11 V HA -0.642 3.296 4.120 -0.303 0.000 0.250 11 V C 1.805 177.794 176.094 -0.176 0.000 1.060 11 V CA 4.720 66.936 62.300 -0.141 0.000 1.042 11 V CB -0.225 31.639 31.823 0.068 0.000 0.650 11 V HN -0.033 8.196 8.190 0.242 0.106 0.450 12 Q N -1.669 118.064 119.800 -0.111 0.000 2.112 12 Q HA -0.247 4.061 4.340 -0.054 0.000 0.206 12 Q C 1.680 177.627 176.000 -0.088 0.000 0.987 12 Q CA 2.843 58.602 55.803 -0.073 0.000 0.858 12 Q CB 0.308 29.025 28.738 -0.035 0.000 0.905 12 Q HN -0.150 7.896 8.270 -0.074 0.179 0.420 13 K N -5.504 114.817 120.400 -0.133 0.000 2.438 13 K HA 0.207 4.514 4.320 -0.022 0.000 0.206 13 K C -0.210 176.303 176.600 -0.145 0.000 1.081 13 K CA 0.444 56.693 56.287 -0.062 0.000 1.053 13 K CB 1.227 33.769 32.500 0.070 0.000 0.908 13 K HN -0.215 7.837 8.250 -0.184 0.088 0.556 14 C N -2.187 116.865 119.300 -0.413 0.000 2.544 14 C HA 0.253 4.558 4.460 -0.258 0.000 0.475 14 C C 1.058 175.840 174.990 -0.346 0.000 1.360 14 C CA 0.574 59.282 59.018 -0.516 0.000 2.555 14 C CB 2.206 29.265 27.740 -1.135 0.000 3.012 14 C HN 0.584 8.491 8.230 -0.539 0.000 0.552 15 A N 1.716 124.257 122.820 -0.464 0.000 1.948 15 A HA -0.372 4.163 4.320 0.120 -0.142 0.220 15 A C 1.079 178.658 177.584 -0.009 0.000 1.177 15 A CA 2.849 54.838 52.037 -0.080 0.000 0.636 15 A CB -0.838 18.153 19.000 -0.015 0.000 0.815 15 A HN -0.378 7.320 8.150 -0.754 0.000 0.449 16 Q N -3.170 116.600 119.800 -0.051 0.000 2.142 16 Q HA -0.329 3.998 4.340 -0.021 0.000 0.213 16 Q C 0.953 176.934 176.000 -0.031 0.000 1.004 16 Q CA 2.686 58.471 55.803 -0.031 0.000 0.883 16 Q CB -0.093 28.626 28.738 -0.032 0.000 0.939 16 Q HN 0.386 8.589 8.270 -0.094 0.011 0.413 17 C N -6.702 112.570 119.300 -0.046 0.000 2.700 17 C HA 0.077 4.463 4.460 -0.123 0.000 0.297 17 C C -0.503 174.400 174.990 -0.145 0.000 1.293 17 C CA -0.408 58.526 59.018 -0.140 0.000 1.756 17 C CB 1.309 28.913 27.740 -0.227 0.000 2.210 17 C HN -0.301 7.796 8.230 -0.032 0.114 0.553 18 H N -0.543 118.564 119.070 0.063 0.000 2.569 18 H HA 0.296 4.943 4.556 0.150 0.000 0.247 18 H C -0.211 175.260 175.328 0.238 0.000 1.346 18 H CA -0.987 55.162 56.048 0.169 0.000 1.502 18 H CB 0.378 30.301 29.762 0.268 0.000 1.512 18 H HN -0.067 8.107 8.280 0.172 0.210 0.502 19 T N 3.545 118.250 114.554 0.252 0.000 4.309 19 T HA -0.069 4.441 4.350 0.267 0.000 0.242 19 T C -0.007 174.814 174.700 0.203 0.000 1.142 19 T CA -0.358 61.870 62.100 0.213 0.000 1.042 19 T CB -1.768 67.166 68.868 0.109 0.000 1.366 19 T HN 0.443 8.784 8.240 0.169 0.000 0.942 20 V N 5.055 125.123 119.914 0.257 0.000 2.266 20 V HA -0.159 4.040 4.120 0.133 0.000 0.240 20 V C -1.960 174.227 176.094 0.154 0.000 1.225 20 V CA 0.067 62.454 62.300 0.144 0.000 1.237 20 V CB -0.311 31.512 31.823 0.001 0.000 1.343 20 V HN 0.146 8.509 8.190 0.398 0.066 0.496 21 E N 8.211 128.496 120.200 0.142 0.000 2.633 21 E HA 0.198 4.631 4.350 0.139 0.000 0.222 21 E C -0.189 176.470 176.600 0.098 0.000 0.899 21 E CA -0.050 56.425 56.400 0.126 0.000 1.292 21 E CB 1.397 31.169 29.700 0.120 0.000 1.257 21 E HN -0.062 8.332 8.360 0.129 0.043 0.626 22 K N -3.462 116.998 120.400 0.101 0.000 2.804 22 K HA 0.118 4.500 4.320 0.105 0.000 0.187 22 K C 0.231 176.875 176.600 0.073 0.000 2.305 22 K CA 0.825 57.165 56.287 0.088 0.000 1.426 22 K CB 0.932 33.466 32.500 0.058 0.000 2.580 22 K HN -0.149 8.168 8.250 0.110 0.000 0.527 23 G N 1.587 110.405 108.800 0.030 0.000 3.813 23 G HA2 0.032 3.942 3.960 -0.083 0.000 0.234 23 G HA3 0.032 3.976 3.960 -0.026 0.000 0.234 23 G C -0.847 174.035 174.900 -0.030 0.000 3.831 23 G CA 0.246 45.328 45.100 -0.030 0.000 0.585 23 G HN 0.019 8.336 8.290 0.045 0.000 0.267 24 G N -0.099 108.689 108.800 -0.021 0.000 3.048 24 G HA2 0.202 4.157 3.960 -0.008 0.000 0.151 24 G HA3 0.202 4.277 3.960 0.010 -0.108 0.151 24 G C -1.172 173.680 174.900 -0.080 0.000 1.803 24 G CA 0.099 45.187 45.100 -0.020 0.000 1.047 24 G HN -0.274 8.010 8.290 -0.009 0.000 0.513 25 K N -2.518 117.828 120.400 -0.090 0.000 2.409 25 K HA 0.445 4.611 4.320 -0.258 0.000 0.252 25 K C -0.370 176.114 176.600 -0.194 0.000 1.036 25 K CA -1.715 54.474 56.287 -0.163 0.000 0.871 25 K CB 2.872 35.326 32.500 -0.076 0.000 1.374 25 K HN -0.547 7.678 8.250 -0.041 0.000 0.459 26 H N -0.295 118.784 119.070 0.016 0.000 3.446 26 H HA -0.030 4.711 4.556 0.102 -0.125 0.314 26 H C 0.458 175.706 175.328 -0.134 0.000 1.099 26 H CA 0.992 57.044 56.048 0.007 0.000 1.444 26 H CB 0.737 30.531 29.762 0.053 0.000 1.762 26 H HN 0.056 8.226 8.280 -0.183 0.000 0.986 27 K N -1.542 118.761 120.400 -0.162 0.000 4.215 27 K HA -0.249 3.886 4.320 -0.309 0.000 0.318 27 K C -1.071 175.399 176.600 -0.218 0.000 1.077 27 K CA 0.207 56.363 56.287 -0.218 0.000 0.979 27 K CB -0.686 31.749 32.500 -0.108 0.000 1.497 27 K HN 0.259 8.348 8.250 -0.267 0.000 0.436 28 T N -5.006 109.356 114.554 -0.319 0.000 5.393 28 T HA -0.266 3.986 4.350 -0.164 0.000 0.267 28 T C -2.084 172.518 174.700 -0.164 0.000 2.207 28 T CA 1.324 63.312 62.100 -0.185 0.000 3.771 28 T CB -0.634 68.165 68.868 -0.115 0.000 0.494 28 T HN 0.355 8.245 8.240 -0.583 0.000 1.125 29 G N -2.619 106.079 108.800 -0.170 0.000 2.524 29 G HA2 0.132 4.031 3.960 -0.102 0.000 0.306 29 G HA3 0.132 3.523 3.960 -1.105 -0.094 0.306 29 G C -3.397 171.571 174.900 0.114 0.000 1.420 29 G CA -0.648 44.248 45.100 -0.339 0.000 1.086 29 G HN -0.540 7.594 8.290 -0.157 0.061 0.591 30 P HA 0.155 5.060 4.420 0.809 0.000 0.276 30 P C -1.031 176.591 177.300 0.535 0.000 1.230 30 P CA -0.861 62.641 63.100 0.670 0.000 0.776 30 P CB 1.252 33.343 31.700 0.651 0.000 0.888 31 N N 2.918 121.833 118.700 0.359 0.000 2.440 31 N HA -0.232 4.696 4.740 0.313 0.000 0.265 31 N C 0.205 175.854 175.510 0.232 0.000 1.239 31 N CA 0.391 53.589 53.050 0.246 0.000 0.909 31 N CB -0.147 38.388 38.487 0.080 0.000 1.066 31 N HN 0.273 8.829 8.380 0.294 0.000 0.474 32 L N 2.533 123.841 121.223 0.141 0.000 2.650 32 L HA 0.010 4.369 4.340 0.031 0.000 0.239 32 L C -0.435 176.452 176.870 0.028 0.000 1.412 32 L CA -0.767 54.077 54.840 0.006 0.000 1.219 32 L CB -2.805 39.134 42.059 -0.200 0.000 1.534 32 L HN 0.486 8.801 8.230 0.143 0.000 0.430 33 H N 4.037 123.115 119.070 0.013 0.000 3.220 33 H HA -0.064 4.485 4.556 -0.011 0.000 0.225 33 H C -0.591 174.746 175.328 0.015 0.000 1.869 33 H CA -0.241 55.816 56.048 0.014 0.000 1.428 33 H CB -1.502 28.289 29.762 0.049 0.000 1.792 33 H HN 0.580 8.944 8.280 0.266 0.076 0.595 34 G N 2.320 111.074 108.800 -0.078 0.000 2.780 34 G HA2 -0.331 3.592 3.960 -0.062 0.000 0.364 34 G HA3 -0.331 3.580 3.960 -0.081 0.000 0.364 34 G C -1.466 173.429 174.900 -0.008 0.000 1.045 34 G CA -0.122 44.941 45.100 -0.062 0.000 1.202 34 G HN 0.245 8.417 8.290 -0.082 0.068 0.534 35 L N 2.829 124.021 121.223 -0.053 0.000 2.187 35 L HA 0.082 4.401 4.340 -0.035 0.000 0.197 35 L C 0.673 177.446 176.870 -0.162 0.000 1.090 35 L CA 0.765 55.512 54.840 -0.154 0.000 0.781 35 L CB 0.651 42.441 42.059 -0.450 0.000 0.956 35 L HN 0.175 8.392 8.230 -0.021 0.000 0.463 36 F N -0.912 119.043 119.950 0.008 0.000 2.519 36 F HA -0.325 4.426 4.527 0.048 -0.195 0.381 36 F C 1.365 177.173 175.800 0.014 0.000 1.076 36 F CA 2.028 60.037 58.000 0.014 0.000 1.095 36 F CB -1.346 37.637 39.000 -0.028 0.000 1.046 36 F HN -0.664 7.647 8.300 0.018 0.000 0.559 37 G N 3.870 112.713 108.800 0.073 0.000 2.232 37 G HA2 -0.452 3.535 3.960 0.046 0.000 0.226 37 G HA3 -0.452 3.549 3.960 0.069 0.000 0.226 37 G C -1.240 173.678 174.900 0.029 0.000 0.996 37 G CA -0.458 44.675 45.100 0.055 0.000 0.626 37 G HN 0.028 8.326 8.290 0.014 0.000 0.509 38 R N 3.396 123.916 120.500 0.033 0.000 2.267 38 R HA 0.031 4.393 4.340 0.036 0.000 0.319 38 R C -0.159 176.155 176.300 0.023 0.000 1.067 38 R CA -0.808 55.318 56.100 0.042 0.000 0.936 38 R CB 0.662 31.006 30.300 0.074 0.000 1.006 38 R HN 0.061 8.172 8.270 0.032 0.179 0.452 39 K N 8.255 128.657 120.400 0.003 0.000 2.402 39 K HA -0.114 4.334 4.320 -0.075 -0.174 0.279 39 K C -0.258 176.333 176.600 -0.015 0.000 1.082 39 K CA 0.065 56.333 56.287 -0.033 0.000 1.080 39 K CB -1.301 31.181 32.500 -0.029 0.000 0.899 39 K HN 0.280 8.536 8.250 0.010 0.000 0.469 40 T N 3.628 118.123 114.554 -0.098 0.000 2.748 40 T HA -0.227 4.189 4.350 0.111 0.000 0.304 40 T C 1.020 175.722 174.700 0.003 0.000 1.041 40 T CA 1.858 63.911 62.100 -0.078 0.000 1.033 40 T CB 0.469 69.026 68.868 -0.518 0.000 0.995 40 T HN -0.119 7.879 8.240 -0.209 0.116 0.536 41 G N -0.063 108.838 108.800 0.169 0.000 2.141 41 G HA2 -0.369 3.815 3.960 0.312 0.000 0.231 41 G HA3 -0.369 3.662 3.960 0.040 -0.048 0.231 41 G C -1.540 173.416 174.900 0.094 0.000 0.984 41 G CA 0.173 45.375 45.100 0.169 0.000 0.660 41 G HN 0.061 8.559 8.290 0.347 0.000 0.525 42 Q N -0.583 119.259 119.800 0.070 0.000 3.782 42 Q HA 0.066 4.336 4.340 -0.117 0.000 0.173 42 Q C -2.834 173.124 176.000 -0.070 0.000 0.841 42 Q CA -0.467 55.307 55.803 -0.049 0.000 0.810 42 Q CB 1.102 29.830 28.738 -0.017 0.000 1.481 42 Q HN -0.703 7.655 8.270 0.206 0.035 0.465 43 A N 3.828 126.503 122.820 -0.243 0.000 2.304 43 A HA 0.463 4.752 4.320 -0.051 0.000 0.323 43 A C -2.068 175.404 177.584 -0.186 0.000 1.195 43 A CA -2.598 49.319 52.037 -0.200 0.000 0.826 43 A CB 1.116 19.904 19.000 -0.352 0.000 1.184 43 A HN 0.331 8.218 8.150 -0.438 0.000 0.496 44 P HA 0.120 4.497 4.420 -0.072 0.000 0.230 44 P C -0.980 176.277 177.300 -0.070 0.000 1.791 44 P CA 0.059 63.123 63.100 -0.061 0.000 1.020 44 P CB -1.720 29.974 31.700 -0.009 0.000 1.977 45 G N 1.420 110.143 108.800 -0.129 0.000 3.620 45 G HA2 -0.189 3.735 3.960 -0.059 0.000 0.112 45 G HA3 -0.189 3.714 3.960 -0.095 0.000 0.112 45 G C -2.162 172.666 174.900 -0.119 0.000 2.274 45 G CA 0.412 45.450 45.100 -0.103 0.000 1.052 45 G HN 0.071 8.193 8.290 -0.177 0.061 0.298 46 F N 2.725 122.447 119.950 -0.380 0.000 2.332 46 F HA 0.356 4.738 4.527 -0.242 0.000 0.368 46 F C -1.321 174.222 175.800 -0.429 0.000 1.110 46 F CA -1.404 56.388 58.000 -0.347 0.000 1.087 46 F CB 1.019 39.798 39.000 -0.368 0.000 1.235 46 F HN -0.283 7.815 8.300 -0.337 0.000 0.470 47 T N 10.073 124.004 114.554 -1.039 0.000 3.316 47 T HA 0.091 3.070 4.350 -2.285 0.000 0.253 47 T C -1.945 171.942 174.700 -1.355 0.000 0.995 47 T CA -1.167 60.030 62.100 -1.505 0.000 1.031 47 T CB 0.041 68.380 68.868 -0.882 0.000 1.125 47 T HN 0.189 8.068 8.240 -0.600 0.000 0.539 48 Y N -3.650 116.054 120.300 -0.993 0.000 2.637 48 Y HA -0.366 3.967 4.550 -0.362 0.000 0.390 48 Y C -0.756 175.090 175.900 -0.090 0.000 1.650 48 Y CA -0.768 57.059 58.100 -0.454 0.000 1.402 48 Y CB -1.817 36.487 38.460 -0.260 0.000 1.942 48 Y HN -0.358 6.359 8.280 -2.488 0.070 0.305 49 T N -2.616 112.085 114.554 0.244 0.000 2.903 49 T HA -0.099 4.330 4.350 0.133 0.000 0.314 49 T C 1.335 176.118 174.700 0.138 0.000 1.078 49 T CA -0.712 61.487 62.100 0.164 0.000 1.114 49 T CB 1.185 70.146 68.868 0.154 0.000 0.987 49 T HN -0.209 8.216 8.240 0.310 0.000 0.548 50 D N 3.948 124.396 120.400 0.080 0.000 2.158 50 D HA -0.427 4.239 4.640 0.043 0.000 0.197 50 D C 1.662 177.990 176.300 0.046 0.000 0.995 50 D CA 3.367 57.398 54.000 0.050 0.000 0.846 50 D CB -1.068 39.749 40.800 0.028 0.000 0.941 50 D HN 0.470 8.883 8.370 0.071 0.000 0.456 51 A N -0.427 122.421 122.820 0.047 0.000 1.948 51 A HA -0.298 4.020 4.320 -0.004 0.000 0.220 51 A C 1.213 178.798 177.584 0.000 0.000 1.177 51 A CA 2.792 54.841 52.037 0.019 0.000 0.636 51 A CB -0.684 18.337 19.000 0.034 0.000 0.815 51 A HN 0.305 8.489 8.150 0.056 0.000 0.449 52 N N -2.400 116.325 118.700 0.043 0.000 2.336 52 N HA -0.093 4.595 4.740 -0.086 0.000 0.177 52 N C 2.316 177.856 175.510 0.051 0.000 1.018 52 N CA 1.838 54.880 53.050 -0.014 0.000 0.878 52 N CB 0.263 38.715 38.487 -0.057 0.000 0.997 52 N HN -0.614 7.712 8.380 0.094 0.111 0.433 53 K N 1.473 121.998 120.400 0.208 0.000 2.103 53 K HA -0.384 4.171 4.320 0.391 0.000 0.207 53 K C 1.513 178.148 176.600 0.057 0.000 1.048 53 K CA 3.317 59.725 56.287 0.203 0.000 0.930 53 K CB -0.095 32.459 32.500 0.090 0.000 0.716 53 K HN 0.196 8.370 8.250 0.192 0.191 0.444 54 N N -3.819 114.886 118.700 0.008 0.000 2.512 54 N HA -0.164 4.561 4.740 -0.026 0.000 0.183 54 N C 1.513 176.977 175.510 -0.076 0.000 1.073 54 N CA 1.097 54.127 53.050 -0.033 0.000 0.911 54 N CB -0.150 38.316 38.487 -0.035 0.000 0.964 54 N HN 0.194 8.464 8.380 0.021 0.122 0.447 55 K N -0.491 119.843 120.400 -0.110 0.000 2.057 55 K HA -0.169 4.033 4.320 -0.197 0.000 0.207 55 K C 0.859 177.342 176.600 -0.195 0.000 1.049 55 K CA 0.947 57.117 56.287 -0.195 0.000 0.931 55 K CB 0.150 32.478 32.500 -0.285 0.000 0.714 55 K HN -0.352 7.641 8.250 -0.079 0.210 0.440 56 G N -0.985 107.712 108.800 -0.171 0.000 2.305 56 G HA2 -0.326 3.743 3.960 -0.120 0.000 0.287 56 G HA3 -0.326 3.569 3.960 -0.109 0.000 0.287 56 G C 0.035 174.824 174.900 -0.186 0.000 1.036 56 G CA 0.963 45.976 45.100 -0.145 0.000 0.887 56 G HN -0.133 8.076 8.290 -0.136 0.000 0.505 57 I N -7.423 112.968 120.570 -0.298 0.000 3.932 57 I HA 0.268 4.310 4.170 -0.214 0.000 0.256 57 I C -0.688 175.243 176.117 -0.310 0.000 1.408 57 I CA -2.138 58.970 61.300 -0.320 0.000 0.882 57 I CB 1.343 39.078 38.000 -0.442 0.000 1.657 57 I HN -0.593 7.368 8.210 -0.385 0.018 0.733 58 T N 0.367 114.747 114.554 -0.290 0.000 3.516 58 T HA 0.318 4.752 4.350 -0.145 -0.171 0.300 58 T C -0.576 174.048 174.700 -0.128 0.000 0.995 58 T CA -0.773 61.226 62.100 -0.168 0.000 0.982 58 T CB -0.100 68.715 68.868 -0.089 0.000 1.199 58 T HN 0.218 8.291 8.240 -0.279 0.000 0.481 59 W N 1.826 122.997 121.300 -0.214 0.000 8.024 59 W HA -0.495 3.973 4.660 -0.320 0.000 0.424 59 W C -1.000 175.222 176.519 -0.496 0.000 1.757 59 W CA 0.842 57.973 57.345 -0.357 0.000 1.273 59 W CB -2.069 27.145 29.460 -0.409 0.000 2.974 59 W HN -0.290 7.521 8.180 -0.616 0.000 1.677 60 K N -0.689 119.660 120.400 -0.085 0.000 2.148 60 K HA 0.252 4.596 4.320 0.041 0.000 0.239 60 K C 0.264 176.937 176.600 0.123 0.000 1.018 60 K CA -1.611 54.685 56.287 0.014 0.000 0.923 60 K CB 1.581 34.119 32.500 0.064 0.000 1.117 60 K HN -0.303 7.900 8.250 -0.078 0.000 0.477 61 E N -1.463 118.949 120.200 0.353 0.000 2.379 61 E HA -0.039 4.541 4.350 0.384 0.000 0.209 61 E C -0.759 175.927 176.600 0.144 0.000 1.284 61 E CA 1.150 57.748 56.400 0.329 0.000 1.333 61 E CB -2.569 27.302 29.700 0.285 0.000 1.307 61 E HN 0.434 9.026 8.360 0.387 0.000 0.441 62 E N -1.094 119.158 120.200 0.086 0.000 3.203 62 E HA 0.058 4.433 4.350 0.043 0.000 0.200 62 E C 1.483 178.067 176.600 -0.027 0.000 1.089 62 E CA 1.060 57.481 56.400 0.035 0.000 1.430 62 E CB 1.355 31.072 29.700 0.028 0.000 1.328 62 E HN 0.252 8.524 8.360 0.082 0.137 0.580 63 T N 2.819 117.327 114.554 -0.078 0.000 2.746 63 T HA -0.249 3.814 4.350 -0.479 0.000 0.267 63 T C 1.825 176.420 174.700 -0.174 0.000 1.039 63 T CA 3.703 65.632 62.100 -0.285 0.000 1.142 63 T CB -0.372 68.325 68.868 -0.285 0.000 0.866 63 T HN -0.539 7.678 8.240 -0.038 0.000 0.444 64 L N 1.849 123.120 121.223 0.079 0.000 2.017 64 L HA -0.383 4.088 4.340 0.217 0.000 0.208 64 L C 1.915 178.832 176.870 0.078 0.000 1.073 64 L CA 3.915 58.829 54.840 0.123 0.000 0.745 64 L CB -0.395 41.704 42.059 0.067 0.000 0.894 64 L HN 0.187 8.463 8.230 0.076 0.000 0.432 65 M N -1.406 118.227 119.600 0.055 0.000 2.065 65 M HA -0.567 3.951 4.480 0.063 0.000 0.259 65 M C 2.345 178.665 176.300 0.033 0.000 1.071 65 M CA 4.416 59.745 55.300 0.049 0.000 1.109 65 M CB -0.603 32.026 32.600 0.049 0.000 1.313 65 M HN -0.374 7.951 8.290 0.059 0.000 0.408 66 E N -1.150 119.035 120.200 -0.026 0.000 2.085 66 E HA -0.411 3.979 4.350 0.066 0.000 0.194 66 E C 2.255 178.894 176.600 0.065 0.000 0.994 66 E CA 3.098 59.499 56.400 0.001 0.000 0.801 66 E CB 0.102 29.790 29.700 -0.020 0.000 0.743 66 E HN -0.105 8.217 8.360 -0.063 0.000 0.453 67 Y N 0.627 120.781 120.300 -0.243 0.000 2.070 67 Y HA -0.302 4.355 4.550 0.179 0.000 0.279 67 Y C 1.736 177.676 175.900 0.067 0.000 1.134 67 Y CA 2.935 61.022 58.100 -0.022 0.000 1.113 67 Y CB -0.004 38.466 38.460 0.017 0.000 0.981 67 Y HN -0.224 7.945 8.280 -0.173 0.008 0.487 68 L N -3.258 117.985 121.223 0.033 0.000 2.127 68 L HA -0.295 3.935 4.340 -0.183 0.000 0.211 68 L C 1.614 178.520 176.870 0.061 0.000 1.089 68 L CA 2.129 56.944 54.840 -0.042 0.000 0.757 68 L CB -0.820 41.233 42.059 -0.011 0.000 0.899 68 L HN -0.040 8.268 8.230 0.130 0.000 0.434 69 E N -2.287 117.958 120.200 0.076 0.000 2.031 69 E HA -0.289 4.111 4.350 0.084 0.000 0.193 69 E C 0.417 177.070 176.600 0.089 0.000 0.994 69 E CA 2.693 59.143 56.400 0.084 0.000 0.800 69 E CB 0.919 30.666 29.700 0.078 0.000 0.752 69 E HN -0.179 8.209 8.360 0.074 0.016 0.447 70 N N -4.202 114.564 118.700 0.111 0.000 2.716 70 N HA 0.433 5.229 4.740 0.092 0.000 0.245 70 N C -2.343 173.273 175.510 0.176 0.000 1.495 70 N CA -2.446 50.678 53.050 0.123 0.000 0.759 70 N CB 0.100 38.663 38.487 0.127 0.000 1.261 70 N HN -0.303 8.088 8.380 0.130 0.067 0.515 71 P HA -0.101 4.564 4.420 0.339 -0.042 0.216 71 P C 1.478 178.946 177.300 0.280 0.000 1.153 71 P CA 2.218 65.382 63.100 0.107 0.000 0.844 71 P CB 0.624 32.100 31.700 -0.372 0.000 0.787 72 K N -3.384 117.119 120.400 0.171 0.000 2.152 72 K HA -0.309 4.220 4.320 0.166 -0.109 0.206 72 K C 2.018 178.704 176.600 0.143 0.000 1.048 72 K CA 3.460 59.837 56.287 0.151 0.000 0.933 72 K CB -0.479 32.081 32.500 0.099 0.000 0.721 72 K HN 0.186 8.509 8.250 0.121 0.000 0.447 73 K N -1.352 119.142 120.400 0.157 0.000 2.021 73 K HA -0.228 4.143 4.320 0.086 0.000 0.205 73 K C 2.436 179.120 176.600 0.140 0.000 1.047 73 K CA 2.402 58.767 56.287 0.129 0.000 0.943 73 K CB 0.063 32.636 32.500 0.123 0.000 0.725 73 K HN -0.611 7.697 8.250 0.176 0.047 0.439 74 Y N -1.552 118.840 120.300 0.154 0.000 2.151 74 Y HA -0.369 4.244 4.550 0.105 0.000 0.284 74 Y C -0.348 175.624 175.900 0.120 0.000 1.166 74 Y CA 3.315 61.512 58.100 0.161 0.000 1.163 74 Y CB 0.902 39.539 38.460 0.296 0.000 0.974 74 Y HN -0.251 8.267 8.280 0.397 0.000 0.511 75 I N -3.802 116.803 120.570 0.058 0.000 2.448 75 I HA 0.316 4.385 4.170 -0.168 0.000 0.281 75 I C -2.424 173.731 176.117 0.063 0.000 1.027 75 I CA -3.047 58.249 61.300 -0.007 0.000 1.111 75 I CB 2.569 40.630 38.000 0.101 0.000 1.236 75 I HN -0.108 8.276 8.210 0.300 0.006 0.452 76 P HA 0.152 4.776 4.420 0.050 -0.174 0.249 76 P C -0.097 177.229 177.300 0.043 0.000 1.737 76 P CA -0.229 62.889 63.100 0.030 0.000 1.128 76 P CB -1.516 30.186 31.700 0.003 0.000 1.942 77 G N 3.357 112.202 108.800 0.075 0.000 2.247 77 G HA2 -0.266 3.743 3.960 0.082 0.000 0.111 77 G HA3 -0.266 3.732 3.960 0.064 0.000 0.111 77 G C -0.746 174.221 174.900 0.111 0.000 1.045 77 G CA -0.381 44.768 45.100 0.081 0.000 0.715 77 G HN 0.178 8.479 8.290 0.097 0.047 0.485 78 T N -0.145 114.502 114.554 0.155 0.000 2.937 78 T HA -0.165 4.299 4.350 0.190 0.000 0.316 78 T C 0.725 175.532 174.700 0.180 0.000 1.079 78 T CA 0.555 62.778 62.100 0.205 0.000 1.131 78 T CB 1.094 70.159 68.868 0.329 0.000 1.000 78 T HN -0.646 7.693 8.240 0.165 0.000 0.549 79 K N 5.791 126.309 120.400 0.196 0.000 2.487 79 K HA -0.055 4.350 4.320 0.142 0.000 0.192 79 K C 0.202 176.905 176.600 0.171 0.000 1.027 79 K CA 0.103 56.496 56.287 0.176 0.000 1.054 79 K CB 0.371 32.992 32.500 0.203 0.000 0.824 79 K HN 0.350 8.735 8.250 0.224 0.000 0.510 80 M N 1.681 121.402 119.600 0.201 0.000 2.238 80 M HA -0.137 4.434 4.480 0.150 0.000 0.350 80 M C -0.786 175.603 176.300 0.148 0.000 1.321 80 M CA 1.271 56.674 55.300 0.172 0.000 1.097 80 M CB 0.640 33.351 32.600 0.186 0.000 1.713 80 M HN -0.507 7.865 8.290 0.242 0.063 0.455 81 I N 7.791 128.451 120.570 0.149 0.000 2.377 81 I HA 0.150 4.390 4.170 0.117 0.000 0.282 81 I C -1.253 175.012 176.117 0.246 0.000 1.091 81 I CA -0.845 60.542 61.300 0.144 0.000 1.207 81 I CB -2.353 35.708 38.000 0.101 0.000 1.429 81 I HN 0.186 8.480 8.210 0.140 0.000 0.491 82 F N 6.992 126.928 119.950 -0.023 0.000 2.678 82 F HA 0.116 4.623 4.527 -0.034 0.000 0.308 82 F C -2.454 173.319 175.800 -0.044 0.000 1.118 82 F CA -0.050 57.922 58.000 -0.046 0.000 0.959 82 F CB 4.170 43.120 39.000 -0.083 0.000 1.305 82 F HN -0.505 7.907 8.300 0.187 0.000 0.443 83 A N 1.090 123.783 122.820 -0.211 0.000 2.699 83 A HA 0.229 4.540 4.320 -0.015 0.000 0.242 83 A C -1.486 176.020 177.584 -0.131 0.000 1.142 83 A CA -0.069 51.901 52.037 -0.112 0.000 1.008 83 A CB 1.067 20.002 19.000 -0.109 0.000 1.232 83 A HN 0.405 8.158 8.150 -0.662 0.000 0.574 84 G N -2.484 106.193 108.800 -0.205 0.000 2.350 84 G HA2 -0.034 3.912 3.960 -0.024 0.000 0.305 84 G HA3 -0.034 3.844 3.960 -0.136 0.000 0.305 84 G C -2.787 171.961 174.900 -0.253 0.000 1.479 84 G CA 0.131 45.147 45.100 -0.141 0.000 0.949 84 G HN -0.687 7.375 8.290 -0.379 0.000 0.651 85 I N -1.298 119.244 120.570 -0.047 0.000 4.046 85 I HA 0.274 4.466 4.170 0.037 0.000 0.285 85 I C -1.352 174.786 176.117 0.035 0.000 1.183 85 I CA 1.256 62.605 61.300 0.083 0.000 1.337 85 I CB 1.753 39.918 38.000 0.274 0.000 1.478 85 I HN 0.011 8.218 8.210 -0.006 0.000 0.452 86 K N -2.685 117.729 120.400 0.023 0.000 3.156 86 K HA -0.025 4.292 4.320 -0.005 0.000 0.253 86 K C -0.340 176.265 176.600 0.008 0.000 2.437 86 K CA 1.171 57.466 56.287 0.013 0.000 1.524 86 K CB 0.354 32.874 32.500 0.034 0.000 2.703 86 K HN -0.382 7.885 8.250 0.028 0.000 0.495 87 K N -2.372 118.040 120.400 0.021 0.000 3.172 87 K HA 0.011 4.338 4.320 0.012 0.000 0.237 87 K C -0.655 175.961 176.600 0.027 0.000 2.324 87 K CA 0.165 56.462 56.287 0.018 0.000 1.521 87 K CB 0.663 33.171 32.500 0.014 0.000 2.603 87 K HN -0.352 7.919 8.250 0.034 0.000 0.537 88 K N -3.273 117.146 120.400 0.032 0.000 3.179 88 K HA 0.208 4.552 4.320 0.039 0.000 0.217 88 K C 0.845 177.468 176.600 0.039 0.000 2.086 88 K CA 0.506 56.814 56.287 0.035 0.000 1.488 88 K CB 0.659 33.176 32.500 0.027 0.000 2.388 88 K HN -0.215 8.054 8.250 0.032 0.000 0.586 89 T N 3.920 118.495 114.554 0.034 0.000 2.649 89 T HA -0.356 4.013 4.350 0.032 0.000 0.268 89 T C 1.748 176.476 174.700 0.047 0.000 1.036 89 T CA 3.474 65.595 62.100 0.035 0.000 1.157 89 T CB -0.529 68.357 68.868 0.029 0.000 0.861 89 T HN -0.012 8.245 8.240 0.029 0.000 0.445 90 E N 1.044 121.278 120.200 0.056 0.000 2.110 90 E HA -0.316 4.202 4.350 0.075 -0.123 0.193 90 E C 2.491 179.140 176.600 0.082 0.000 0.988 90 E CA 3.138 59.583 56.400 0.075 0.000 0.804 90 E CB -0.536 29.218 29.700 0.089 0.000 0.745 90 E HN 0.312 8.703 8.360 0.051 0.000 0.458 91 R N -3.885 116.659 120.500 0.074 0.000 2.285 91 R HA -0.253 4.134 4.340 0.079 0.000 0.213 91 R C 1.027 177.365 176.300 0.064 0.000 1.068 91 R CA 2.315 58.458 56.100 0.072 0.000 1.004 91 R CB -0.093 30.247 30.300 0.065 0.000 0.873 91 R HN -0.102 8.064 8.270 0.065 0.143 0.467 92 E N -3.340 116.893 120.200 0.056 0.000 2.330 92 E HA 0.042 4.418 4.350 0.043 0.000 0.200 92 E C 0.878 177.507 176.600 0.048 0.000 0.922 92 E CA 1.380 57.807 56.400 0.045 0.000 0.935 92 E CB 0.755 30.476 29.700 0.035 0.000 0.917 92 E HN -0.284 7.916 8.360 0.056 0.194 0.491 93 D N -0.440 119.996 120.400 0.060 0.000 2.084 93 D HA -0.127 4.731 4.640 0.057 -0.184 0.199 93 D C 1.744 178.108 176.300 0.108 0.000 0.981 93 D CA 2.793 56.836 54.000 0.071 0.000 0.841 93 D CB 0.668 41.510 40.800 0.071 0.000 0.997 93 D HN 0.006 8.335 8.370 0.060 0.078 0.454 94 L N -1.435 119.866 121.223 0.130 0.000 2.013 94 L HA -0.295 4.204 4.340 0.265 0.000 0.212 94 L C 1.809 178.752 176.870 0.122 0.000 1.073 94 L CA 3.847 58.793 54.840 0.177 0.000 0.753 94 L CB -0.334 41.819 42.059 0.157 0.000 0.890 94 L HN 0.140 8.439 8.230 0.114 0.000 0.432 95 I N -4.878 115.746 120.570 0.090 0.000 3.444 95 I HA -0.174 4.068 4.170 0.120 0.000 0.287 95 I C 0.536 176.656 176.117 0.005 0.000 1.302 95 I CA 0.346 61.697 61.300 0.085 0.000 1.368 95 I CB -2.590 35.474 38.000 0.107 0.000 1.048 95 I HN -0.176 8.072 8.210 0.087 0.014 0.487 96 A N 1.485 124.313 122.820 0.013 0.000 1.887 96 A HA -0.087 4.179 4.320 -0.091 0.000 0.210 96 A C 2.043 179.622 177.584 -0.008 0.000 1.221 96 A CA 1.876 53.898 52.037 -0.025 0.000 0.635 96 A CB 0.389 19.394 19.000 0.008 0.000 0.881 96 A HN -0.031 7.934 8.150 0.063 0.223 0.456 97 Y N 1.959 122.218 120.300 -0.069 0.000 2.040 97 Y HA -0.393 4.103 4.550 -0.089 0.000 0.275 97 Y C 2.075 177.895 175.900 -0.134 0.000 1.171 97 Y CA 2.034 60.077 58.100 -0.095 0.000 1.123 97 Y CB -0.362 38.047 38.460 -0.085 0.000 0.963 97 Y HN -0.123 8.263 8.280 0.177 0.000 0.493 98 L N -4.276 116.680 121.223 -0.446 0.000 2.265 98 L HA -0.427 3.312 4.340 -1.002 0.000 0.215 98 L C 1.750 178.466 176.870 -0.257 0.000 1.117 98 L CA 2.374 56.910 54.840 -0.507 0.000 0.782 98 L CB -1.001 40.935 42.059 -0.205 0.000 0.914 98 L HN 0.570 8.695 8.230 -0.175 0.000 0.441 99 K N -2.122 118.019 120.400 -0.431 0.000 2.442 99 K HA -0.193 3.252 4.320 -1.459 0.000 0.198 99 K C 0.903 177.260 176.600 -0.404 0.000 1.042 99 K CA 2.366 58.185 56.287 -0.780 0.000 0.958 99 K CB 0.025 32.083 32.500 -0.737 0.000 0.766 99 K HN -0.332 7.558 8.250 -0.319 0.170 0.474 100 K N -5.002 115.240 120.400 -0.263 0.000 2.450 100 K HA 0.156 4.388 4.320 -0.147 0.000 0.206 100 K C 1.563 178.061 176.600 -0.170 0.000 1.148 100 K CA 0.247 56.440 56.287 -0.157 0.000 1.014 100 K CB 0.875 33.337 32.500 -0.064 0.000 0.966 100 K HN -0.228 7.672 8.250 -0.285 0.179 0.566 101 A N 2.710 125.299 122.820 -0.386 0.000 1.933 101 A HA -0.170 4.014 4.320 -0.227 0.000 0.218 101 A C 1.230 178.665 177.584 -0.247 0.000 1.175 101 A CA 3.036 54.803 52.037 -0.451 0.000 0.628 101 A CB -0.997 17.357 19.000 -1.076 0.000 0.814 101 A HN 0.532 8.147 8.150 -0.552 0.203 0.444 102 T N -2.970 111.475 114.554 -0.181 0.000 3.077 102 T HA -0.277 4.008 4.350 -0.108 0.000 0.269 102 T C -0.862 173.782 174.700 -0.093 0.000 1.146 102 T CA 2.105 64.158 62.100 -0.079 0.000 1.091 102 T CB -0.095 68.841 68.868 0.113 0.000 0.892 102 T HN -0.315 7.798 8.240 -0.201 0.006 0.533 103 N N -0.443 118.197 118.700 -0.099 0.000 2.635 103 N HA 0.087 4.778 4.740 -0.081 0.000 0.252 103 N C -2.496 172.981 175.510 -0.056 0.000 1.589 103 N CA -0.093 52.912 53.050 -0.076 0.000 0.828 103 N CB 1.273 39.722 38.487 -0.063 0.000 1.403 103 N HN -0.381 7.701 8.380 -0.117 0.228 0.518 104 E N 0.000 120.171 120.200 -0.049 0.000 2.725 104 E HA 0.000 4.342 4.350 -0.014 0.000 0.291 104 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 104 E CB 0.000 29.711 29.700 0.019 0.000 0.812 104 E HN 0.000 8.318 8.360 -0.070 0.000 0.440