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 2giw_1_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 3.977 3.960 0.029 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 D N 0.639 121.050 120.400 0.018 0.000 2.369 2 D HA -0.002 4.643 4.640 0.008 0.000 0.241 2 D C 0.432 176.746 176.300 0.024 0.000 1.271 2 D CA -0.529 53.480 54.000 0.015 0.000 0.942 2 D CB 1.401 42.208 40.800 0.012 0.000 1.129 2 D HN 0.095 9.034 8.370 0.024 -0.554 0.476 3 V N 1.164 121.091 119.914 0.021 0.000 2.922 3 V HA 0.051 4.214 4.120 0.072 0.000 0.242 3 V C 1.172 177.285 176.094 0.032 0.000 1.094 3 V CA 2.845 65.171 62.300 0.044 0.000 1.106 3 V CB 0.951 32.791 31.823 0.029 0.000 0.799 3 V HN 0.172 8.369 8.190 0.011 0.000 0.474 4 E N 0.438 120.637 120.200 -0.003 0.000 2.028 4 E HA -0.230 4.081 4.350 -0.065 0.000 0.190 4 E C 2.450 179.021 176.600 -0.048 0.000 0.984 4 E CA 4.241 60.619 56.400 -0.038 0.000 0.800 4 E CB -0.484 29.201 29.700 -0.025 0.000 0.758 4 E HN 0.391 8.752 8.360 0.002 0.000 0.448 5 K N -0.320 120.071 120.400 -0.015 0.000 2.103 5 K HA -0.276 4.035 4.320 -0.014 0.000 0.207 5 K C 2.537 179.142 176.600 0.008 0.000 1.048 5 K CA 2.848 59.133 56.287 -0.004 0.000 0.930 5 K CB -0.743 31.763 32.500 0.011 0.000 0.716 5 K HN 0.142 8.389 8.250 -0.004 0.000 0.444 6 G N -0.693 108.128 108.800 0.034 0.000 2.491 6 G HA2 -0.374 3.658 3.960 0.119 0.000 0.218 6 G HA3 -0.374 3.813 3.960 0.160 -0.131 0.218 6 G C 0.857 175.772 174.900 0.026 0.000 1.180 6 G CA 2.104 47.264 45.100 0.100 0.000 0.774 6 G HN 0.418 8.916 8.290 0.038 -0.186 0.562 7 K N 1.724 121.951 120.400 -0.289 0.000 2.057 7 K HA -0.412 2.916 4.320 -1.654 0.000 0.207 7 K C 2.072 178.512 176.600 -0.266 0.000 1.049 7 K CA 3.275 59.057 56.287 -0.841 0.000 0.931 7 K CB -0.213 31.727 32.500 -0.933 0.000 0.714 7 K HN -0.332 7.798 8.250 -0.200 0.000 0.440 8 K N -1.318 119.002 120.400 -0.133 0.000 2.025 8 K HA -0.236 4.046 4.320 -0.063 0.000 0.207 8 K C 2.454 179.048 176.600 -0.009 0.000 1.049 8 K CA 2.728 58.981 56.287 -0.056 0.000 0.933 8 K CB -0.127 32.348 32.500 -0.041 0.000 0.714 8 K HN -0.182 7.885 8.250 -0.131 0.104 0.438 9 I N -0.609 119.972 120.570 0.020 0.000 2.202 9 I HA -0.477 3.704 4.170 0.018 0.000 0.242 9 I C 1.654 177.795 176.117 0.040 0.000 1.091 9 I CA 3.571 64.894 61.300 0.038 0.000 1.368 9 I CB 0.081 38.117 38.000 0.060 0.000 1.058 9 I HN 0.113 8.334 8.210 0.017 0.000 0.410 10 F N 1.834 121.761 119.950 -0.038 0.000 2.015 10 F HA -0.437 4.073 4.527 -0.029 0.000 0.297 10 F C 1.620 177.402 175.800 -0.029 0.000 1.141 10 F CA 3.744 61.730 58.000 -0.023 0.000 1.192 10 F CB -0.220 38.807 39.000 0.046 0.000 0.957 10 F HN 0.125 8.446 8.300 0.214 0.107 0.491 11 V N -1.515 118.352 119.914 -0.079 0.000 2.380 11 V HA -0.584 3.318 4.120 -0.364 0.000 0.251 11 V C 1.740 177.731 176.094 -0.171 0.000 1.063 11 V CA 4.528 66.737 62.300 -0.152 0.000 1.055 11 V CB -0.267 31.581 31.823 0.041 0.000 0.657 11 V HN -0.016 8.334 8.190 0.265 0.000 0.455 12 Q N -2.625 117.112 119.800 -0.105 0.000 2.226 12 Q HA -0.198 4.107 4.340 -0.059 0.000 0.204 12 Q C 1.170 177.122 176.000 -0.080 0.000 0.975 12 Q CA 2.520 58.281 55.803 -0.070 0.000 0.866 12 Q CB 0.460 29.182 28.738 -0.028 0.000 0.915 12 Q HN -0.377 7.760 8.270 -0.067 0.093 0.440 13 K N -6.738 113.582 120.400 -0.135 0.000 2.585 13 K HA 0.244 4.684 4.320 -0.047 -0.149 0.210 13 K C -0.535 175.953 176.600 -0.187 0.000 1.294 13 K CA 0.320 56.558 56.287 -0.083 0.000 1.025 13 K CB 1.313 33.851 32.500 0.063 0.000 1.076 13 K HN -0.146 7.847 8.250 -0.205 0.134 0.613 14 C N -1.381 117.658 119.300 -0.435 0.000 2.378 14 C HA 0.240 4.513 4.460 -0.310 0.000 0.389 14 C C 1.074 175.809 174.990 -0.424 0.000 1.394 14 C CA 0.908 59.595 59.018 -0.551 0.000 2.275 14 C CB 2.078 29.151 27.740 -1.113 0.000 2.567 14 C HN 0.655 8.472 8.230 -0.541 0.089 0.556 15 A N 1.550 124.034 122.820 -0.561 0.000 1.986 15 A HA -0.327 4.064 4.320 -0.085 -0.122 0.220 15 A C 1.530 179.066 177.584 -0.081 0.000 1.171 15 A CA 2.985 54.891 52.037 -0.218 0.000 0.640 15 A CB -0.666 18.251 19.000 -0.137 0.000 0.811 15 A HN -0.289 7.369 8.150 -0.821 0.000 0.451 16 Q N -3.958 115.782 119.800 -0.100 0.000 2.197 16 Q HA -0.373 3.938 4.340 -0.048 0.000 0.211 16 Q C 0.651 176.614 176.000 -0.063 0.000 0.993 16 Q CA 2.573 58.338 55.803 -0.063 0.000 0.883 16 Q CB -0.912 27.792 28.738 -0.057 0.000 0.916 16 Q HN 0.472 8.635 8.270 -0.143 0.022 0.418 17 C N -3.995 115.256 119.300 -0.081 0.000 2.609 17 C HA 0.018 4.392 4.460 -0.143 0.000 0.305 17 C C -0.816 174.075 174.990 -0.165 0.000 1.319 17 C CA 0.421 59.343 59.018 -0.161 0.000 1.793 17 C CB 1.748 29.348 27.740 -0.233 0.000 2.260 17 C HN -0.210 7.856 8.230 -0.077 0.117 0.535 18 H N -1.190 117.876 119.070 -0.006 0.000 2.348 18 H HA 0.329 4.959 4.556 0.124 0.000 0.232 18 H C -0.867 174.569 175.328 0.180 0.000 1.419 18 H CA -1.191 54.922 56.048 0.109 0.000 1.416 18 H CB 0.371 30.248 29.762 0.192 0.000 1.510 18 H HN -0.081 8.057 8.280 0.090 0.196 0.507 19 T N 5.764 120.455 114.554 0.227 0.000 4.508 19 T HA -0.069 4.408 4.350 0.211 0.000 0.232 19 T C -0.364 174.476 174.700 0.233 0.000 1.027 19 T CA 0.622 62.841 62.100 0.198 0.000 0.999 19 T CB -1.019 67.909 68.868 0.101 0.000 1.402 19 T HN 0.382 8.712 8.240 0.150 0.000 1.003 20 V N 4.997 125.108 119.914 0.328 0.000 2.159 20 V HA -0.149 4.090 4.120 0.199 0.000 0.296 20 V C -1.638 174.583 176.094 0.212 0.000 1.762 20 V CA 0.252 62.697 62.300 0.241 0.000 1.708 20 V CB -2.004 29.930 31.823 0.186 0.000 1.484 20 V HN 0.124 8.536 8.190 0.483 0.068 0.512 21 E N 1.831 122.135 120.200 0.173 0.000 3.313 21 E HA 0.168 4.594 4.350 0.127 0.000 0.164 21 E C -1.073 175.581 176.600 0.090 0.000 0.947 21 E CA -0.268 56.210 56.400 0.131 0.000 1.390 21 E CB 0.729 30.508 29.700 0.132 0.000 1.058 21 E HN 0.148 8.518 8.360 0.161 0.086 0.436 22 K N -3.780 116.668 120.400 0.081 0.000 3.238 22 K HA 0.176 4.521 4.320 0.042 0.000 0.324 22 K C -0.565 176.057 176.600 0.038 0.000 1.064 22 K CA -0.672 55.645 56.287 0.050 0.000 0.782 22 K CB 0.437 32.962 32.500 0.041 0.000 1.465 22 K HN -0.550 7.758 8.250 0.096 0.000 0.412 23 G N 0.971 109.780 108.800 0.014 0.000 3.003 23 G HA2 -0.047 3.905 3.960 -0.014 0.000 0.266 23 G HA3 -0.047 3.905 3.960 -0.014 0.000 0.266 23 G C -0.450 174.449 174.900 -0.003 0.000 0.755 23 G CA -0.096 45.002 45.100 -0.005 0.000 2.061 23 G HN 0.208 8.505 8.290 0.012 0.000 0.599 24 G N 1.694 110.507 108.800 0.023 0.000 2.350 24 G HA2 0.212 4.171 3.960 -0.001 0.000 0.306 24 G HA3 0.212 4.206 3.960 0.057 0.000 0.306 24 G C -1.327 173.578 174.900 0.009 0.000 1.094 24 G CA -0.755 44.359 45.100 0.023 0.000 0.953 24 G HN -0.249 8.001 8.290 0.044 0.066 0.420 25 K N 3.058 123.409 120.400 -0.082 0.000 2.156 25 K HA -0.104 3.975 4.320 -0.402 0.000 0.242 25 K C 0.083 176.597 176.600 -0.145 0.000 1.033 25 K CA -0.124 56.016 56.287 -0.245 0.000 0.878 25 K CB 0.507 32.852 32.500 -0.258 0.000 1.057 25 K HN 0.152 8.356 8.250 -0.076 0.000 0.505 26 H N -0.383 118.666 119.070 -0.034 0.000 2.799 26 H HA 0.219 4.932 4.556 -0.024 -0.171 0.225 26 H C -0.341 174.747 175.328 -0.399 0.000 1.904 26 H CA -0.601 55.389 56.048 -0.097 0.000 1.344 26 H CB -1.883 27.959 29.762 0.132 0.000 1.744 26 H HN 0.348 8.118 8.280 -0.850 0.000 0.542 27 K N 2.080 122.340 120.400 -0.232 0.000 2.005 27 K HA -0.094 4.044 4.320 -0.304 0.000 0.214 27 K C 0.394 176.779 176.600 -0.360 0.000 1.030 27 K CA 1.988 58.108 56.287 -0.278 0.000 0.955 27 K CB 0.916 33.321 32.500 -0.160 0.000 0.767 27 K HN -0.261 7.869 8.250 -0.125 0.045 0.446 28 T N -2.054 112.355 114.554 -0.240 0.000 3.092 28 T HA 0.133 4.381 4.350 -0.169 0.000 0.258 28 T C -1.105 173.477 174.700 -0.197 0.000 1.031 28 T CA 0.126 62.116 62.100 -0.184 0.000 0.925 28 T CB 0.998 69.797 68.868 -0.115 0.000 1.036 28 T HN -0.101 8.024 8.240 -0.190 0.000 0.544 29 G N -0.323 108.321 108.800 -0.261 0.000 2.716 29 G HA2 0.198 4.029 3.960 -0.214 0.000 0.299 29 G HA3 0.198 3.526 3.960 -1.159 -0.064 0.299 29 G C -3.371 171.487 174.900 -0.070 0.000 1.450 29 G CA -0.613 44.220 45.100 -0.446 0.000 0.968 29 G HN -0.850 7.234 8.290 -0.244 0.060 0.566 30 P HA 0.163 4.841 4.420 0.429 0.000 0.280 30 P C -1.535 175.994 177.300 0.383 0.000 1.244 30 P CA -1.194 62.122 63.100 0.360 0.000 0.784 30 P CB 1.206 33.090 31.700 0.306 0.000 0.913 31 N N 1.241 120.159 118.700 0.364 0.000 2.412 31 N HA -0.250 4.688 4.740 0.329 0.000 0.258 31 N C 0.682 176.312 175.510 0.199 0.000 1.236 31 N CA 0.227 53.455 53.050 0.297 0.000 0.882 31 N CB 0.070 38.717 38.487 0.267 0.000 1.066 31 N HN 0.146 8.825 8.380 0.499 0.000 0.465 32 L N 1.932 123.224 121.223 0.114 0.000 2.821 32 L HA 0.014 4.308 4.340 -0.077 0.000 0.239 32 L C -0.281 176.574 176.870 -0.026 0.000 1.391 32 L CA -0.795 54.013 54.840 -0.053 0.000 1.231 32 L CB -2.437 39.485 42.059 -0.229 0.000 1.598 32 L HN 0.317 8.631 8.230 0.140 0.000 0.428 33 H N 2.682 121.733 119.070 -0.031 0.000 2.998 33 H HA -0.055 4.492 4.556 -0.015 0.000 0.241 33 H C -0.421 174.899 175.328 -0.014 0.000 1.852 33 H CA 0.012 56.056 56.048 -0.006 0.000 1.419 33 H CB -1.390 28.397 29.762 0.042 0.000 1.793 33 H HN 0.246 8.554 8.280 0.185 0.083 0.553 34 G N 3.766 112.431 108.800 -0.225 0.000 2.906 34 G HA2 -0.297 3.543 3.960 -0.200 0.000 0.196 34 G HA3 -0.297 3.558 3.960 -0.174 0.000 0.196 34 G C -1.119 173.714 174.900 -0.112 0.000 2.215 34 G CA 0.213 45.201 45.100 -0.187 0.000 1.518 34 G HN 0.425 8.552 8.290 -0.168 0.063 0.495 35 L N -1.106 120.029 121.223 -0.147 0.000 3.730 35 L HA -0.401 3.788 4.340 -0.251 0.000 0.053 35 L C -0.536 176.160 176.870 -0.291 0.000 4.266 35 L CA 2.528 57.190 54.840 -0.297 0.000 0.726 35 L CB -1.457 40.316 42.059 -0.476 0.000 3.467 35 L HN -0.135 8.032 8.230 -0.105 0.000 0.870 36 F N 0.116 120.037 119.950 -0.048 0.000 2.571 36 F HA -0.256 4.524 4.527 0.042 -0.228 0.390 36 F C 1.407 177.209 175.800 0.003 0.000 1.043 36 F CA 2.417 60.412 58.000 -0.009 0.000 1.164 36 F CB -0.587 38.382 39.000 -0.052 0.000 1.049 36 F HN -0.096 8.131 8.300 -0.054 0.041 0.552 37 G N 4.677 113.526 108.800 0.080 0.000 2.268 37 G HA2 -0.461 3.531 3.960 0.054 0.000 0.240 37 G HA3 -0.461 3.537 3.960 0.064 0.000 0.240 37 G C -0.986 173.934 174.900 0.032 0.000 1.010 37 G CA -0.279 44.855 45.100 0.058 0.000 0.618 37 G HN 0.304 8.622 8.290 0.047 0.000 0.516 38 R N 3.605 124.125 120.500 0.034 0.000 2.308 38 R HA 0.036 4.395 4.340 0.031 0.000 0.325 38 R C -0.494 175.850 176.300 0.075 0.000 1.161 38 R CA -1.369 54.757 56.100 0.044 0.000 1.022 38 R CB -0.144 30.175 30.300 0.031 0.000 1.091 38 R HN -0.188 7.888 8.270 0.023 0.208 0.497 39 K N 7.397 127.812 120.400 0.026 0.000 2.466 39 K HA -0.309 4.169 4.320 -0.071 -0.201 0.278 39 K C -0.054 176.559 176.600 0.022 0.000 1.048 39 K CA 0.747 57.024 56.287 -0.017 0.000 1.088 39 K CB -0.693 31.789 32.500 -0.031 0.000 0.884 39 K HN -0.144 8.116 8.250 0.016 0.000 0.478 40 T N 5.219 119.757 114.554 -0.026 0.000 2.900 40 T HA -0.021 4.458 4.350 0.215 0.000 0.326 40 T C 1.612 176.347 174.700 0.058 0.000 1.145 40 T CA 0.327 62.486 62.100 0.098 0.000 0.963 40 T CB 1.275 70.234 68.868 0.151 0.000 1.512 40 T HN 0.285 8.403 8.240 -0.203 0.000 0.552 41 G N -0.676 108.232 108.800 0.179 0.000 2.162 41 G HA2 -0.298 3.909 3.960 0.143 0.000 0.260 41 G HA3 -0.298 3.677 3.960 -0.009 -0.020 0.260 41 G C -1.601 173.282 174.900 -0.028 0.000 0.976 41 G CA 0.858 46.002 45.100 0.072 0.000 0.655 41 G HN 0.211 8.758 8.290 0.428 0.000 0.533 42 Q N -0.950 118.830 119.800 -0.034 0.000 4.056 42 Q HA 0.025 4.276 4.340 -0.147 0.000 0.163 42 Q C -1.726 174.228 176.000 -0.076 0.000 0.865 42 Q CA -0.657 55.094 55.803 -0.088 0.000 0.779 42 Q CB 1.019 29.729 28.738 -0.046 0.000 1.500 42 Q HN -0.398 7.857 8.270 0.068 0.055 0.462 43 A N 3.904 126.613 122.820 -0.186 0.000 2.286 43 A HA 0.300 4.609 4.320 -0.017 0.000 0.286 43 A C -1.283 176.259 177.584 -0.071 0.000 1.097 43 A CA -2.074 49.895 52.037 -0.113 0.000 0.821 43 A CB 0.100 18.974 19.000 -0.210 0.000 1.076 43 A HN 0.123 8.053 8.150 -0.367 0.000 0.490 44 P HA -0.050 4.373 4.420 0.006 0.000 0.229 44 P C -1.029 176.296 177.300 0.040 0.000 1.160 44 P CA 1.241 64.357 63.100 0.027 0.000 0.777 44 P CB 0.765 32.501 31.700 0.060 0.000 0.814 45 G N -1.380 107.462 108.800 0.069 0.000 2.573 45 G HA2 0.003 4.003 3.960 0.067 0.000 0.178 45 G HA3 0.003 4.067 3.960 0.174 0.000 0.178 45 G C -1.820 173.145 174.900 0.108 0.000 1.706 45 G CA -0.222 44.943 45.100 0.109 0.000 0.760 45 G HN -0.300 7.979 8.290 0.064 0.049 0.778 46 F N 2.931 122.929 119.950 0.080 0.000 2.556 46 F HA -0.069 4.460 4.527 0.004 0.000 0.344 46 F C -1.268 174.433 175.800 -0.165 0.000 1.255 46 F CA -0.126 57.899 58.000 0.042 0.000 1.091 46 F CB -0.485 38.629 39.000 0.190 0.000 1.325 46 F HN 0.153 8.736 8.300 0.472 0.000 0.627 47 T N 6.471 120.573 114.554 -0.753 0.000 3.284 47 T HA 0.028 3.118 4.350 -2.100 0.000 0.249 47 T C -1.495 172.225 174.700 -1.634 0.000 0.944 47 T CA -1.085 60.178 62.100 -1.395 0.000 0.919 47 T CB -0.029 68.395 68.868 -0.740 0.000 1.089 47 T HN -0.271 7.707 8.240 -0.407 0.018 0.576 48 Y N -4.757 114.902 120.300 -1.069 0.000 2.922 48 Y HA -0.336 3.591 4.550 -1.038 0.000 0.464 48 Y C -1.272 174.492 175.900 -0.227 0.000 1.226 48 Y CA -0.503 57.148 58.100 -0.749 0.000 2.409 48 Y CB -2.117 36.086 38.460 -0.428 0.000 1.270 48 Y HN -0.371 6.438 8.280 -2.287 0.099 0.632 49 T N -2.423 112.188 114.554 0.095 0.000 2.813 49 T HA -0.021 4.361 4.350 0.053 0.000 0.297 49 T C 1.633 176.350 174.700 0.030 0.000 1.036 49 T CA -0.563 61.580 62.100 0.072 0.000 1.044 49 T CB 1.774 70.709 68.868 0.113 0.000 0.993 49 T HN -0.054 8.308 8.240 0.203 0.000 0.535 50 D N 2.455 122.861 120.400 0.011 0.000 2.133 50 D HA -0.472 4.152 4.640 -0.027 0.000 0.192 50 D C 1.250 177.556 176.300 0.009 0.000 1.001 50 D CA 3.648 57.645 54.000 -0.004 0.000 0.844 50 D CB -1.259 39.539 40.800 -0.003 0.000 0.944 50 D HN 0.506 8.890 8.370 0.023 0.000 0.447 51 A N -1.061 121.777 122.820 0.030 0.000 1.883 51 A HA -0.311 4.005 4.320 -0.006 0.000 0.217 51 A C 1.335 178.929 177.584 0.016 0.000 1.186 51 A CA 2.617 54.666 52.037 0.020 0.000 0.624 51 A CB -0.432 18.594 19.000 0.043 0.000 0.822 51 A HN 0.373 8.546 8.150 0.039 0.000 0.444 52 N N -2.536 116.212 118.700 0.080 0.000 2.207 52 N HA -0.116 4.630 4.740 0.010 0.000 0.182 52 N C 2.404 177.995 175.510 0.136 0.000 1.020 52 N CA 2.340 55.454 53.050 0.106 0.000 0.858 52 N CB 0.133 38.735 38.487 0.192 0.000 0.991 52 N HN -0.774 7.674 8.380 0.114 0.000 0.427 53 K N 1.593 122.069 120.400 0.127 0.000 2.103 53 K HA -0.335 4.005 4.320 0.032 0.000 0.207 53 K C 1.515 178.100 176.600 -0.025 0.000 1.048 53 K CA 2.831 59.125 56.287 0.012 0.000 0.930 53 K CB -0.274 32.168 32.500 -0.097 0.000 0.716 53 K HN 0.236 8.379 8.250 0.107 0.171 0.444 54 N N -3.401 115.279 118.700 -0.033 0.000 2.459 54 N HA -0.179 4.527 4.740 -0.056 0.000 0.181 54 N C 1.466 176.924 175.510 -0.086 0.000 1.046 54 N CA 1.590 54.606 53.050 -0.057 0.000 0.904 54 N CB -0.122 38.334 38.487 -0.053 0.000 0.964 54 N HN 0.142 8.388 8.380 -0.017 0.123 0.444 55 K N -1.199 119.137 120.400 -0.107 0.000 1.980 55 K HA -0.093 4.117 4.320 -0.183 0.000 0.208 55 K C 1.175 177.673 176.600 -0.170 0.000 1.043 55 K CA 0.660 56.841 56.287 -0.177 0.000 0.938 55 K CB 0.591 32.935 32.500 -0.259 0.000 0.724 55 K HN -0.252 7.768 8.250 -0.074 0.185 0.438 56 G N -0.112 108.588 108.800 -0.165 0.000 2.438 56 G HA2 -0.407 3.677 3.960 -0.135 0.000 0.272 56 G HA3 -0.407 3.484 3.960 -0.116 0.000 0.272 56 G C -1.497 173.278 174.900 -0.208 0.000 0.991 56 G CA 0.476 45.483 45.100 -0.155 0.000 1.348 56 G HN -0.027 8.177 8.290 -0.143 0.000 0.483 57 I N -4.891 115.478 120.570 -0.333 0.000 2.934 57 I HA 0.495 4.526 4.170 -0.232 0.000 0.306 57 I C -0.818 175.069 176.117 -0.383 0.000 1.110 57 I CA -3.759 57.322 61.300 -0.364 0.000 1.019 57 I CB 3.213 40.928 38.000 -0.474 0.000 1.227 57 I HN -0.548 7.417 8.210 -0.409 0.000 0.434 58 T N 2.878 117.296 114.554 -0.226 0.000 3.252 58 T HA 0.088 4.388 4.350 -0.083 0.000 0.250 58 T C -0.281 174.396 174.700 -0.039 0.000 1.123 58 T CA 0.542 62.578 62.100 -0.107 0.000 1.006 58 T CB -0.527 68.311 68.868 -0.051 0.000 0.992 58 T HN 0.320 8.455 8.240 -0.177 0.000 0.547 59 W N -2.934 118.259 121.300 -0.178 0.000 6.905 59 W HA -0.464 4.026 4.660 -0.283 0.000 0.419 59 W C -0.879 175.406 176.519 -0.391 0.000 1.653 59 W CA -0.225 56.931 57.345 -0.315 0.000 1.131 59 W CB -1.966 27.256 29.460 -0.396 0.000 2.876 59 W HN -0.145 7.656 8.180 -0.446 0.111 1.563 60 K N -0.939 119.478 120.400 0.028 0.000 2.117 60 K HA 0.058 4.507 4.320 0.215 0.000 0.240 60 K C 0.444 177.169 176.600 0.207 0.000 1.031 60 K CA -0.552 55.810 56.287 0.124 0.000 0.909 60 K CB 0.657 33.216 32.500 0.099 0.000 1.097 60 K HN -0.628 7.627 8.250 0.008 0.000 0.492 61 E N -2.672 117.746 120.200 0.364 0.000 2.528 61 E HA -0.111 4.484 4.350 0.408 0.000 0.237 61 E C -0.830 175.859 176.600 0.149 0.000 1.408 61 E CA 1.385 57.978 56.400 0.321 0.000 1.571 61 E CB -2.006 27.831 29.700 0.228 0.000 1.395 61 E HN 0.472 9.038 8.360 0.345 0.000 0.438 62 E N -1.179 119.085 120.200 0.106 0.000 3.701 62 E HA 0.145 4.528 4.350 0.055 0.000 0.206 62 E C 1.464 178.069 176.600 0.007 0.000 1.229 62 E CA 1.177 57.609 56.400 0.054 0.000 1.573 62 E CB 1.411 31.137 29.700 0.044 0.000 1.449 62 E HN 0.222 8.529 8.360 0.114 0.122 0.618 63 T N 2.696 117.232 114.554 -0.030 0.000 2.867 63 T HA -0.230 3.925 4.350 -0.325 0.000 0.268 63 T C 1.868 176.477 174.700 -0.152 0.000 1.057 63 T CA 3.414 65.386 62.100 -0.215 0.000 1.136 63 T CB -0.287 68.451 68.868 -0.216 0.000 0.874 63 T HN -0.463 7.782 8.240 0.008 0.000 0.466 64 L N 1.748 123.032 121.223 0.100 0.000 2.042 64 L HA -0.342 4.144 4.340 0.244 0.000 0.210 64 L C 1.992 178.911 176.870 0.082 0.000 1.076 64 L CA 4.105 59.024 54.840 0.132 0.000 0.749 64 L CB -0.492 41.597 42.059 0.051 0.000 0.893 64 L HN -0.325 7.970 8.230 0.107 0.000 0.432 65 M N -1.857 117.778 119.600 0.058 0.000 2.067 65 M HA -0.487 4.033 4.480 0.067 0.000 0.260 65 M C 2.604 178.929 176.300 0.042 0.000 1.069 65 M CA 3.864 59.197 55.300 0.055 0.000 1.117 65 M CB -0.791 31.841 32.600 0.054 0.000 1.334 65 M HN -0.857 7.375 8.290 0.060 0.095 0.407 66 E N -0.604 119.590 120.200 -0.010 0.000 2.049 66 E HA -0.377 4.009 4.350 0.060 0.000 0.198 66 E C 2.024 178.657 176.600 0.055 0.000 1.007 66 E CA 3.595 59.992 56.400 -0.005 0.000 0.809 66 E CB -0.321 29.328 29.700 -0.086 0.000 0.749 66 E HN -0.179 8.161 8.360 -0.033 0.000 0.450 67 Y N 0.115 120.270 120.300 -0.241 0.000 2.070 67 Y HA -0.283 4.350 4.550 0.138 0.000 0.279 67 Y C 1.742 177.695 175.900 0.089 0.000 1.134 67 Y CA 2.890 60.970 58.100 -0.033 0.000 1.113 67 Y CB 0.035 38.502 38.460 0.011 0.000 0.981 67 Y HN -0.268 7.907 8.280 -0.175 0.000 0.487 68 L N -3.152 118.103 121.223 0.052 0.000 2.079 68 L HA -0.330 3.927 4.340 -0.139 0.000 0.210 68 L C 1.757 178.691 176.870 0.107 0.000 1.081 68 L CA 2.369 57.206 54.840 -0.006 0.000 0.752 68 L CB -0.846 41.224 42.059 0.018 0.000 0.896 68 L HN -0.054 8.268 8.230 0.152 0.000 0.433 69 E N -2.675 117.582 120.200 0.094 0.000 2.028 69 E HA -0.255 4.153 4.350 0.096 0.000 0.191 69 E C 0.259 176.906 176.600 0.079 0.000 0.988 69 E CA 2.470 58.923 56.400 0.089 0.000 0.799 69 E CB 1.208 30.953 29.700 0.075 0.000 0.755 69 E HN -0.265 8.133 8.360 0.086 0.014 0.447 70 N N -3.557 115.203 118.700 0.100 0.000 2.733 70 N HA 0.630 5.413 4.740 0.072 0.000 0.271 70 N C -2.231 173.378 175.510 0.166 0.000 1.720 70 N CA -2.902 50.213 53.050 0.110 0.000 0.803 70 N CB 0.881 39.438 38.487 0.116 0.000 1.208 70 N HN -0.206 8.246 8.380 0.120 0.000 0.498 71 P HA -0.168 4.507 4.420 0.363 -0.037 0.216 71 P C 1.182 178.647 177.300 0.275 0.000 1.153 71 P CA 2.492 65.669 63.100 0.127 0.000 0.844 71 P CB 0.399 31.919 31.700 -0.301 0.000 0.787 72 K N -3.125 117.373 120.400 0.162 0.000 2.281 72 K HA -0.321 4.094 4.320 0.158 0.000 0.203 72 K C 1.559 178.242 176.600 0.138 0.000 1.046 72 K CA 3.105 59.477 56.287 0.141 0.000 0.938 72 K CB -0.347 32.206 32.500 0.089 0.000 0.737 72 K HN 0.280 8.595 8.250 0.108 0.000 0.458 73 K N -1.561 118.934 120.400 0.159 0.000 2.078 73 K HA -0.210 4.166 4.320 0.094 0.000 0.203 73 K C 2.349 179.048 176.600 0.165 0.000 1.043 73 K CA 2.189 58.559 56.287 0.137 0.000 0.960 73 K CB 0.186 32.762 32.500 0.128 0.000 0.761 73 K HN -0.488 7.692 8.250 0.184 0.180 0.448 74 Y N -1.145 119.247 120.300 0.154 0.000 2.151 74 Y HA -0.355 4.257 4.550 0.103 0.000 0.284 74 Y C -0.445 175.526 175.900 0.118 0.000 1.166 74 Y CA 3.166 61.361 58.100 0.159 0.000 1.163 74 Y CB 0.917 39.550 38.460 0.288 0.000 0.974 74 Y HN -0.325 8.199 8.280 0.406 0.000 0.511 75 I N -4.185 116.443 120.570 0.096 0.000 2.448 75 I HA 0.343 4.424 4.170 -0.148 0.000 0.281 75 I C -2.351 173.814 176.117 0.079 0.000 1.027 75 I CA -3.169 58.138 61.300 0.011 0.000 1.111 75 I CB 2.594 40.654 38.000 0.100 0.000 1.236 75 I HN -0.138 8.262 8.210 0.326 0.005 0.452 76 P HA 0.197 4.819 4.420 0.059 -0.167 0.237 76 P C -0.541 176.788 177.300 0.049 0.000 1.788 76 P CA -0.945 62.179 63.100 0.039 0.000 1.061 76 P CB -1.628 30.079 31.700 0.012 0.000 1.967 77 G N 3.880 112.728 108.800 0.080 0.000 2.511 77 G HA2 -0.225 3.784 3.960 0.082 0.000 0.205 77 G HA3 -0.225 3.773 3.960 0.064 0.000 0.205 77 G C -0.782 174.184 174.900 0.110 0.000 1.098 77 G CA -0.327 44.823 45.100 0.082 0.000 0.812 77 G HN 0.239 8.536 8.290 0.106 0.056 0.497 78 T N -0.449 114.198 114.554 0.154 0.000 2.816 78 T HA 0.281 4.739 4.350 0.180 0.000 0.282 78 T C 0.724 175.530 174.700 0.175 0.000 0.993 78 T CA -1.432 60.785 62.100 0.195 0.000 0.994 78 T CB 1.492 70.540 68.868 0.300 0.000 1.025 78 T HN -0.561 7.776 8.240 0.163 0.000 0.529 79 K N 1.619 122.138 120.400 0.198 0.000 2.426 79 K HA 0.009 4.416 4.320 0.145 0.000 0.193 79 K C -0.116 176.584 176.600 0.165 0.000 1.028 79 K CA 0.219 56.614 56.287 0.179 0.000 1.047 79 K CB 0.384 33.018 32.500 0.223 0.000 0.821 79 K HN 0.373 8.761 8.250 0.230 0.000 0.513 80 M N 1.124 120.841 119.600 0.194 0.000 2.238 80 M HA -0.135 4.427 4.480 0.136 0.000 0.347 80 M C -0.858 175.522 176.300 0.133 0.000 1.173 80 M CA 1.088 56.485 55.300 0.162 0.000 1.147 80 M CB 0.839 33.553 32.600 0.190 0.000 1.547 80 M HN -0.858 7.526 8.290 0.240 0.050 0.455 81 I N 5.098 125.749 120.570 0.134 0.000 2.595 81 I HA 0.183 4.415 4.170 0.103 0.000 0.275 81 I C -1.770 174.477 176.117 0.217 0.000 1.092 81 I CA -0.611 60.767 61.300 0.129 0.000 1.145 81 I CB -1.773 36.283 38.000 0.094 0.000 1.276 81 I HN 0.069 8.359 8.210 0.133 0.000 0.497 82 F N 7.231 127.161 119.950 -0.033 0.000 3.256 82 F HA 0.152 4.658 4.527 -0.035 0.000 0.406 82 F C -0.956 174.815 175.800 -0.049 0.000 1.157 82 F CA -0.038 57.932 58.000 -0.050 0.000 1.278 82 F CB 1.537 40.488 39.000 -0.081 0.000 2.424 82 F HN -0.021 8.364 8.300 0.142 0.000 0.675 83 A N 1.347 124.027 122.820 -0.233 0.000 1.933 83 A HA -0.167 4.115 4.320 -0.064 0.000 0.218 83 A C -0.540 176.926 177.584 -0.197 0.000 1.175 83 A CA 1.388 53.332 52.037 -0.155 0.000 0.628 83 A CB 0.104 19.031 19.000 -0.122 0.000 0.814 83 A HN 0.125 8.146 8.150 -0.215 0.000 0.444 84 G N -4.946 103.622 108.800 -0.386 0.000 2.684 84 G HA2 0.275 4.141 3.960 -0.156 0.000 0.290 84 G HA3 0.275 4.108 3.960 -0.211 0.000 0.290 84 G C -1.825 172.769 174.900 -0.511 0.000 1.425 84 G CA -0.511 44.412 45.100 -0.295 0.000 0.822 84 G HN -0.710 7.173 8.290 -0.641 0.023 0.482 85 I N -1.634 118.829 120.570 -0.178 0.000 3.366 85 I HA 0.077 4.271 4.170 0.038 0.000 0.267 85 I C -1.521 174.615 176.117 0.032 0.000 1.149 85 I CA 1.116 62.442 61.300 0.043 0.000 1.436 85 I CB 1.295 39.448 38.000 0.255 0.000 1.379 85 I HN 0.156 8.320 8.210 -0.077 0.000 0.460 86 K N -2.518 117.888 120.400 0.011 0.000 3.124 86 K HA -0.047 4.263 4.320 -0.017 0.000 0.239 86 K C -0.108 176.492 176.600 0.000 0.000 2.430 86 K CA 0.486 56.777 56.287 0.006 0.000 1.531 86 K CB 0.471 32.994 32.500 0.038 0.000 2.699 86 K HN -0.546 7.707 8.250 0.005 0.000 0.516 87 K N -1.281 119.128 120.400 0.016 0.000 3.148 87 K HA -0.032 4.291 4.320 0.005 0.000 0.219 87 K C -1.217 175.396 176.600 0.022 0.000 2.206 87 K CA 1.070 57.365 56.287 0.013 0.000 1.506 87 K CB 0.536 33.043 32.500 0.011 0.000 2.496 87 K HN -0.134 8.135 8.250 0.031 0.000 0.570 88 K N -5.866 114.552 120.400 0.030 0.000 2.963 88 K HA 0.052 4.395 4.320 0.038 0.000 0.194 88 K C 0.631 177.254 176.600 0.039 0.000 2.210 88 K CA 0.800 57.107 56.287 0.034 0.000 1.462 88 K CB -0.643 31.872 32.500 0.026 0.000 2.492 88 K HN -0.499 7.770 8.250 0.033 0.000 0.563 89 T N 2.493 117.068 114.554 0.035 0.000 2.635 89 T HA -0.368 4.002 4.350 0.033 0.000 0.267 89 T C 1.700 176.430 174.700 0.050 0.000 1.040 89 T CA 5.117 67.239 62.100 0.037 0.000 1.156 89 T CB -0.489 68.398 68.868 0.030 0.000 0.863 89 T HN -0.064 8.193 8.240 0.030 0.000 0.430 90 E N 0.422 120.659 120.200 0.062 0.000 2.110 90 E HA -0.273 4.126 4.350 0.082 0.000 0.193 90 E C 2.239 178.896 176.600 0.096 0.000 0.988 90 E CA 3.600 60.051 56.400 0.086 0.000 0.804 90 E CB -0.353 29.409 29.700 0.103 0.000 0.745 90 E HN 0.398 8.791 8.360 0.055 0.000 0.458 91 R N -3.566 116.987 120.500 0.087 0.000 2.159 91 R HA -0.266 4.134 4.340 0.100 0.000 0.237 91 R C 1.878 178.220 176.300 0.069 0.000 1.131 91 R CA 2.959 59.110 56.100 0.084 0.000 0.982 91 R CB -0.136 30.208 30.300 0.072 0.000 0.868 91 R HN -0.628 7.576 8.270 0.076 0.112 0.453 92 E N -3.498 116.737 120.200 0.058 0.000 2.307 92 E HA 0.022 4.399 4.350 0.045 0.000 0.195 92 E C 0.886 177.514 176.600 0.047 0.000 0.975 92 E CA 1.356 57.783 56.400 0.046 0.000 0.878 92 E CB 0.615 30.335 29.700 0.034 0.000 0.845 92 E HN -0.261 7.952 8.360 0.058 0.183 0.488 93 D N -0.471 119.964 120.400 0.059 0.000 2.091 93 D HA -0.082 4.764 4.640 0.053 -0.174 0.199 93 D C 1.642 178.002 176.300 0.100 0.000 0.980 93 D CA 3.470 57.511 54.000 0.068 0.000 0.831 93 D CB 1.012 41.852 40.800 0.067 0.000 0.987 93 D HN -0.017 8.205 8.370 0.061 0.185 0.460 94 L N -1.856 119.437 121.223 0.116 0.000 2.012 94 L HA -0.241 4.239 4.340 0.233 0.000 0.210 94 L C 1.849 178.771 176.870 0.088 0.000 1.073 94 L CA 4.166 59.095 54.840 0.149 0.000 0.748 94 L CB -0.425 41.710 42.059 0.127 0.000 0.891 94 L HN 0.180 8.473 8.230 0.105 0.000 0.431 95 I N -3.740 116.870 120.570 0.067 0.000 3.176 95 I HA -0.219 4.003 4.170 0.087 0.000 0.275 95 I C 0.780 176.903 176.117 0.010 0.000 1.298 95 I CA 1.009 62.351 61.300 0.070 0.000 1.445 95 I CB -2.138 35.919 38.000 0.094 0.000 1.075 95 I HN -0.361 7.885 8.210 0.072 0.008 0.482 96 A N 1.686 124.509 122.820 0.004 0.000 1.901 96 A HA -0.235 4.021 4.320 -0.105 0.000 0.210 96 A C 1.846 179.412 177.584 -0.030 0.000 1.208 96 A CA 1.828 53.841 52.037 -0.039 0.000 0.644 96 A CB 0.374 19.372 19.000 -0.004 0.000 0.863 96 A HN -0.017 7.948 8.150 0.048 0.214 0.454 97 Y N 2.173 122.423 120.300 -0.083 0.000 2.040 97 Y HA -0.398 4.089 4.550 -0.106 0.000 0.275 97 Y C 1.744 177.555 175.900 -0.148 0.000 1.171 97 Y CA 1.874 59.903 58.100 -0.118 0.000 1.123 97 Y CB -0.480 37.900 38.460 -0.134 0.000 0.963 97 Y HN 0.034 8.405 8.280 0.152 0.000 0.493 98 L N -4.650 116.239 121.223 -0.556 0.000 2.265 98 L HA -0.437 3.282 4.340 -1.036 0.000 0.215 98 L C 1.789 178.524 176.870 -0.226 0.000 1.117 98 L CA 2.302 56.816 54.840 -0.544 0.000 0.782 98 L CB -0.971 40.934 42.059 -0.257 0.000 0.914 98 L HN 0.345 8.405 8.230 -0.282 0.000 0.441 99 K N -2.327 117.848 120.400 -0.376 0.000 2.442 99 K HA -0.211 3.386 4.320 -1.206 0.000 0.198 99 K C 0.980 177.367 176.600 -0.355 0.000 1.042 99 K CA 2.460 58.352 56.287 -0.658 0.000 0.958 99 K CB -0.048 32.084 32.500 -0.613 0.000 0.766 99 K HN -0.266 7.622 8.250 -0.293 0.187 0.474 100 K N -2.942 117.316 120.400 -0.238 0.000 2.435 100 K HA 0.086 4.332 4.320 -0.124 0.000 0.199 100 K C 0.861 177.381 176.600 -0.133 0.000 1.153 100 K CA 0.607 56.816 56.287 -0.131 0.000 0.974 100 K CB 0.484 32.961 32.500 -0.038 0.000 0.997 100 K HN -0.244 7.656 8.250 -0.270 0.188 0.547 101 A N 0.997 123.632 122.820 -0.309 0.000 1.972 101 A HA -0.194 4.031 4.320 -0.158 0.000 0.219 101 A C 1.291 178.768 177.584 -0.178 0.000 1.169 101 A CA 2.829 54.667 52.037 -0.332 0.000 0.635 101 A CB -0.968 17.558 19.000 -0.791 0.000 0.810 101 A HN 0.175 7.835 8.150 -0.489 0.197 0.446 102 T N -2.903 111.574 114.554 -0.129 0.000 2.946 102 T HA -0.219 4.142 4.350 -0.100 -0.071 0.271 102 T C 0.627 175.277 174.700 -0.083 0.000 1.104 102 T CA 2.899 64.958 62.100 -0.067 0.000 1.114 102 T CB 0.190 69.094 68.868 0.059 0.000 0.867 102 T HN -0.266 7.888 8.240 -0.136 0.004 0.513 103 N N -0.712 117.945 118.700 -0.072 0.000 2.503 103 N HA 0.065 4.777 4.740 -0.047 0.000 0.210 103 N C -0.237 175.261 175.510 -0.020 0.000 1.077 103 N CA 0.287 53.309 53.050 -0.048 0.000 0.855 103 N CB 2.481 40.938 38.487 -0.051 0.000 1.323 103 N HN -0.371 7.749 8.380 -0.085 0.209 0.452 104 E N 0.000 120.196 120.200 -0.006 0.000 2.725 104 E HA 0.000 4.364 4.350 0.023 0.000 0.291 104 E CA 0.000 56.416 56.400 0.027 0.000 0.976 104 E CB 0.000 29.731 29.700 0.051 0.000 0.812 104 E HN 0.000 8.347 8.360 -0.021 0.000 0.440