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 1cww_1_A DATA FIRST_RESID -5 DATA SEQUENCE GPLGSXMDAK ARNCLLQHRE ALEKDIKTSY IMDHMISDGF LTISEEEKVR DATA SEQUENCE NEPTQQQRAA MLIKMILKKD NDSYVSFYNA LLHEGYKDLA ALLHDGIPVV DATA SEQUENCE SSS 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 -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -5 G C 0.000 174.902 174.900 0.003 0.000 0.946 -5 G CA 0.000 45.101 45.100 0.002 0.000 0.502 -4 P HA 0.098 4.521 4.420 0.004 0.000 0.271 -4 P C -1.008 176.297 177.300 0.009 0.000 1.233 -4 P CA -0.334 62.769 63.100 0.005 0.000 0.764 -4 P CB 0.470 32.173 31.700 0.005 0.000 0.825 -3 L N 0.871 122.100 121.223 0.011 0.000 2.342 -3 L HA 0.381 4.730 4.340 0.015 0.000 0.271 -3 L C 1.241 178.125 176.870 0.023 0.000 1.008 -3 L CA -0.260 54.589 54.840 0.015 0.000 0.818 -3 L CB 0.955 43.021 42.059 0.013 0.000 1.296 -3 L HN -0.154 8.082 8.230 0.009 0.000 0.427 -2 G N 1.184 110.001 108.800 0.029 0.000 2.198 -2 G HA2 -0.321 3.665 3.960 0.044 0.000 0.260 -2 G HA3 -0.321 3.665 3.960 0.043 0.000 0.260 -2 G C 0.060 174.991 174.900 0.053 0.000 1.025 -2 G CA 0.199 45.325 45.100 0.042 0.000 0.769 -2 G HN 0.452 8.757 8.290 0.026 0.000 0.507 2 D N 4.348 124.799 120.400 0.085 0.000 2.424 2 D HA 0.025 4.691 4.640 0.044 0.000 0.244 2 D C 0.711 177.032 176.300 0.034 0.000 1.134 2 D CA 0.098 54.136 54.000 0.063 0.000 0.881 2 D CB 2.524 43.375 40.800 0.086 0.000 1.191 2 D HN 0.086 8.542 8.370 0.143 0.000 0.445 3 A N 6.662 129.492 122.820 0.017 0.000 1.877 3 A HA -0.369 3.940 4.320 -0.018 0.000 0.216 3 A C 1.976 179.566 177.584 0.010 0.000 1.186 3 A CA 3.562 55.599 52.037 0.000 0.000 0.620 3 A CB -0.220 18.779 19.000 -0.001 0.000 0.822 3 A HN 0.534 8.695 8.150 0.019 0.000 0.443 4 K N -1.394 119.023 120.400 0.028 0.000 2.097 4 K HA -0.289 4.046 4.320 0.026 0.000 0.206 4 K C 1.789 178.437 176.600 0.080 0.000 1.049 4 K CA 2.401 58.711 56.287 0.039 0.000 0.933 4 K CB -0.687 31.834 32.500 0.034 0.000 0.717 4 K HN -0.397 7.964 8.250 0.028 -0.094 0.442 5 A N 0.485 123.379 122.820 0.122 0.000 1.832 5 A HA -0.234 4.259 4.320 0.288 0.000 0.214 5 A C 1.871 179.574 177.584 0.198 0.000 1.200 5 A CA 2.838 55.048 52.037 0.287 0.000 0.610 5 A CB -0.576 18.676 19.000 0.419 0.000 0.842 5 A HN -0.413 7.931 8.150 0.099 -0.134 0.444 6 R N -1.645 118.804 120.500 -0.085 0.000 2.139 6 R HA -0.352 3.541 4.340 -0.745 0.000 0.243 6 R C 1.940 178.168 176.300 -0.120 0.000 1.145 6 R CA 3.094 59.004 56.100 -0.318 0.000 0.976 6 R CB -0.237 29.917 30.300 -0.243 0.000 0.866 6 R HN 0.427 8.568 8.270 -0.023 0.115 0.449 7 N N -0.435 118.245 118.700 -0.033 0.000 2.135 7 N HA -0.169 4.551 4.740 -0.033 0.000 0.186 7 N C 2.124 177.647 175.510 0.021 0.000 1.027 7 N CA 3.320 56.361 53.050 -0.016 0.000 0.849 7 N CB -0.236 38.239 38.487 -0.019 0.000 1.002 7 N HN 0.004 8.352 8.380 -0.015 0.023 0.425 8 C N -1.639 117.711 119.300 0.084 0.000 2.403 8 C HA -0.326 4.184 4.460 0.082 0.000 0.282 8 C C 1.716 176.872 174.990 0.278 0.000 1.297 8 C CA 4.999 64.121 59.018 0.173 0.000 1.785 8 C CB -0.310 27.565 27.740 0.224 0.000 1.963 8 C HN -0.097 8.187 8.230 0.090 0.000 0.507 9 L N 0.065 121.431 121.223 0.239 0.000 2.034 9 L HA -0.136 4.408 4.340 0.340 0.000 0.203 9 L C 0.140 177.119 176.870 0.182 0.000 1.074 9 L CA 2.884 57.889 54.840 0.275 0.000 0.748 9 L CB 0.241 42.476 42.059 0.294 0.000 0.905 9 L HN -0.850 7.346 8.230 0.177 0.140 0.439 10 L N -4.359 116.912 121.223 0.079 0.000 2.131 10 L HA -0.296 4.084 4.340 0.066 0.000 0.206 10 L C 2.693 179.579 176.870 0.027 0.000 1.087 10 L CA 2.090 56.956 54.840 0.043 0.000 0.767 10 L CB 0.127 42.180 42.059 -0.010 0.000 0.917 10 L HN -0.471 7.780 8.230 0.034 0.000 0.441 11 Q N -1.963 117.829 119.800 -0.015 0.000 2.181 11 Q HA -0.347 3.955 4.340 -0.064 0.000 0.205 11 Q C 2.104 178.033 176.000 -0.118 0.000 0.980 11 Q CA 2.622 58.371 55.803 -0.090 0.000 0.862 11 Q CB 0.146 28.788 28.738 -0.160 0.000 0.905 11 Q HN 0.313 8.456 8.270 -0.009 0.121 0.429 12 H N 0.497 119.595 119.070 0.047 0.000 2.930 12 H HA 0.170 4.749 4.556 0.038 0.000 0.307 12 H C -0.095 175.258 175.328 0.041 0.000 1.247 12 H CA -0.771 55.305 56.048 0.047 0.000 1.181 12 H CB -1.885 27.913 29.762 0.061 0.000 1.390 12 H HN -0.301 8.005 8.280 0.080 0.022 0.549 13 R N -0.894 119.666 120.500 0.100 0.000 2.341 13 R HA -0.198 4.232 4.340 0.078 -0.044 0.213 13 R C 0.871 177.212 176.300 0.068 0.000 1.082 13 R CA 1.181 57.323 56.100 0.070 0.000 1.017 13 R CB -1.662 28.659 30.300 0.035 0.000 0.860 13 R HN -0.268 7.877 8.270 0.048 0.154 0.473 14 E N -0.068 120.189 120.200 0.095 0.000 2.153 14 E HA -0.224 4.161 4.350 0.058 0.000 0.194 14 E C 0.636 177.275 176.600 0.064 0.000 0.988 14 E CA 2.339 58.788 56.400 0.082 0.000 0.811 14 E CB -0.326 29.446 29.700 0.120 0.000 0.746 14 E HN 0.097 8.417 8.360 0.130 0.118 0.466 15 A N -4.627 118.238 122.820 0.075 0.000 2.551 15 A HA 0.258 4.592 4.320 0.023 0.000 0.252 15 A C 0.333 177.937 177.584 0.034 0.000 1.199 15 A CA -0.408 51.652 52.037 0.038 0.000 0.972 15 A CB 1.002 20.013 19.000 0.018 0.000 1.153 15 A HN 0.041 8.120 8.150 0.116 0.141 0.559 16 L N 1.548 122.811 121.223 0.067 0.000 1.929 16 L HA -0.525 3.870 4.340 0.090 0.000 0.229 16 L C 0.754 177.646 176.870 0.038 0.000 1.086 16 L CA 4.782 59.665 54.840 0.072 0.000 0.798 16 L CB -0.028 42.082 42.059 0.085 0.000 0.898 16 L HN 0.156 8.231 8.230 0.089 0.208 0.436 17 E N -2.837 117.382 120.200 0.031 0.000 2.209 17 E HA -0.409 3.952 4.350 0.019 0.000 0.196 17 E C 1.099 177.697 176.600 -0.003 0.000 0.993 17 E CA 2.528 58.938 56.400 0.016 0.000 0.819 17 E CB -0.140 29.569 29.700 0.015 0.000 0.745 17 E HN 0.491 8.873 8.360 0.037 0.000 0.477 18 K N -3.633 116.763 120.400 -0.006 0.000 2.062 18 K HA -0.131 4.180 4.320 -0.014 0.000 0.205 18 K C 0.975 177.540 176.600 -0.058 0.000 1.051 18 K CA 2.090 58.365 56.287 -0.019 0.000 0.941 18 K CB 0.349 32.846 32.500 -0.006 0.000 0.719 18 K HN -0.212 8.010 8.250 0.007 0.032 0.440 19 D N -3.966 116.378 120.400 -0.094 0.000 2.479 19 D HA 0.134 4.641 4.640 -0.221 0.000 0.216 19 D C 0.259 176.335 176.300 -0.374 0.000 1.110 19 D CA -0.077 53.789 54.000 -0.223 0.000 0.841 19 D CB 2.071 42.760 40.800 -0.184 0.000 1.040 19 D HN -0.097 8.133 8.370 -0.060 0.103 0.505 20 I N 2.930 123.395 120.570 -0.175 0.000 2.471 20 I HA -0.321 3.736 4.170 -0.188 0.000 0.294 20 I C -0.817 175.252 176.117 -0.079 0.000 1.123 20 I CA 0.979 62.221 61.300 -0.097 0.000 1.336 20 I CB -1.072 36.995 38.000 0.112 0.000 1.430 20 I HN 0.016 8.072 8.210 -0.085 0.103 0.533 21 K N 7.206 127.515 120.400 -0.152 0.000 2.109 21 K HA 0.116 4.434 4.320 -0.003 0.000 0.243 21 K C -0.477 176.204 176.600 0.135 0.000 1.006 21 K CA -0.001 56.283 56.287 -0.004 0.000 0.917 21 K CB 1.261 33.784 32.500 0.038 0.000 1.081 21 K HN -0.366 7.685 8.250 -0.331 0.000 0.468 22 T N -0.651 113.987 114.554 0.140 0.000 2.975 22 T HA 0.032 4.498 4.350 0.195 0.000 0.261 22 T C 0.927 175.722 174.700 0.159 0.000 0.984 22 T CA 0.719 62.912 62.100 0.154 0.000 0.911 22 T CB -0.244 68.684 68.868 0.101 0.000 1.127 22 T HN 0.165 8.475 8.240 0.116 0.000 0.514 23 S N 3.085 118.896 115.700 0.184 0.000 2.459 23 S HA -0.245 4.312 4.470 0.145 0.000 0.204 23 S C 1.223 175.968 174.600 0.241 0.000 1.102 23 S CA 3.564 61.891 58.200 0.212 0.000 1.258 23 S CB -0.380 62.985 63.200 0.275 0.000 1.033 23 S HN -0.058 8.361 8.310 0.181 0.000 0.398 24 Y N -0.296 120.057 120.300 0.088 0.000 2.352 24 Y HA -0.196 4.330 4.550 -0.040 0.000 0.292 24 Y C 2.173 178.168 175.900 0.158 0.000 1.136 24 Y CA 3.088 61.227 58.100 0.065 0.000 1.227 24 Y CB -0.462 38.061 38.460 0.105 0.000 0.991 24 Y HN 0.362 8.988 8.280 0.577 0.000 0.545 25 I N -1.479 119.312 120.570 0.368 0.000 2.208 25 I HA -0.446 3.936 4.170 0.354 0.000 0.245 25 I C 1.792 178.064 176.117 0.259 0.000 1.097 25 I CA 3.365 64.860 61.300 0.325 0.000 1.363 25 I CB -0.131 38.057 38.000 0.313 0.000 1.051 25 I HN -0.222 8.187 8.210 0.376 0.026 0.413 26 M N -0.709 119.010 119.600 0.198 0.000 2.319 26 M HA -0.405 4.182 4.480 0.178 0.000 0.265 26 M C 1.024 177.350 176.300 0.043 0.000 1.068 26 M CA 3.394 58.775 55.300 0.136 0.000 1.118 26 M CB -0.303 32.359 32.600 0.102 0.000 1.395 26 M HN -0.615 7.795 8.290 0.200 0.000 0.435 27 D N 0.439 120.809 120.400 -0.050 0.000 2.117 27 D HA -0.342 4.199 4.640 -0.165 0.000 0.197 27 D C 2.214 178.365 176.300 -0.249 0.000 0.987 27 D CA 3.713 57.579 54.000 -0.223 0.000 0.829 27 D CB -0.068 40.451 40.800 -0.468 0.000 0.961 27 D HN -0.446 7.787 8.370 -0.010 0.131 0.460 28 H N -1.435 117.576 119.070 -0.099 0.000 2.462 28 H HA 0.030 4.454 4.556 -0.221 0.000 0.292 28 H C 2.264 177.551 175.328 -0.070 0.000 1.049 28 H CA 2.848 58.800 56.048 -0.160 0.000 1.334 28 H CB 0.090 29.702 29.762 -0.249 0.000 1.404 28 H HN -0.056 8.171 8.280 -0.078 0.006 0.544 29 M N -0.694 118.969 119.600 0.106 0.000 2.288 29 M HA -0.181 4.337 4.480 0.064 0.000 0.266 29 M C 2.378 178.746 176.300 0.114 0.000 1.072 29 M CA 4.105 59.471 55.300 0.110 0.000 1.132 29 M CB 0.553 33.256 32.600 0.172 0.000 1.386 29 M HN -0.719 7.494 8.290 0.116 0.146 0.432 30 I N -0.286 120.324 120.570 0.068 0.000 2.406 30 I HA -0.300 4.110 4.170 0.094 -0.184 0.249 30 I C 1.845 177.990 176.117 0.046 0.000 1.122 30 I CA 2.982 64.316 61.300 0.058 0.000 1.431 30 I CB 0.001 38.010 38.000 0.014 0.000 1.087 30 I HN 0.143 8.375 8.210 0.038 0.000 0.424 31 S N -0.959 114.742 115.700 0.002 0.000 2.423 31 S HA -0.283 4.186 4.470 -0.003 0.000 0.231 31 S C 1.288 175.919 174.600 0.052 0.000 1.014 31 S CA 3.117 61.315 58.200 -0.004 0.000 0.965 31 S CB -0.263 62.896 63.200 -0.067 0.000 0.785 31 S HN -0.202 8.090 8.310 -0.030 0.000 0.495 32 D N 0.431 120.879 120.400 0.080 0.000 2.269 32 D HA -0.016 4.685 4.640 0.102 0.000 0.208 32 D C 0.745 177.226 176.300 0.303 0.000 0.963 32 D CA 0.437 54.513 54.000 0.127 0.000 0.864 32 D CB 0.227 41.021 40.800 -0.010 0.000 0.936 32 D HN -0.512 7.763 8.370 0.064 0.133 0.505 33 G N -4.246 104.715 108.800 0.268 0.000 2.175 33 G HA2 -0.381 3.729 3.960 0.141 0.000 0.244 33 G HA3 -0.381 3.704 3.960 0.208 0.000 0.244 33 G C 0.339 175.410 174.900 0.285 0.000 0.982 33 G CA 0.320 45.562 45.100 0.237 0.000 0.641 33 G HN -0.645 7.582 8.290 0.188 0.176 0.527 34 F N -0.901 119.082 119.950 0.054 0.000 2.387 34 F HA -0.082 4.477 4.527 0.054 0.000 0.294 34 F C -0.267 175.564 175.800 0.051 0.000 1.093 34 F CA 0.895 58.932 58.000 0.061 0.000 1.420 34 F CB 0.717 39.771 39.000 0.090 0.000 1.086 34 F HN -0.591 8.030 8.300 0.628 0.056 0.531 35 L N -0.142 121.224 121.223 0.239 0.000 2.257 35 L HA 0.168 4.580 4.340 0.119 0.000 0.290 35 L C -0.363 176.558 176.870 0.084 0.000 1.044 35 L CA -1.000 53.920 54.840 0.134 0.000 0.810 35 L CB 0.713 42.842 42.059 0.117 0.000 1.193 35 L HN -0.657 7.731 8.230 0.263 0.000 0.425 36 T N 5.656 120.242 114.554 0.054 0.000 2.770 36 T HA 0.151 4.520 4.350 0.032 0.000 0.281 36 T C 1.252 175.965 174.700 0.023 0.000 0.981 36 T CA -1.066 61.052 62.100 0.031 0.000 0.955 36 T CB 1.006 69.884 68.868 0.016 0.000 1.060 36 T HN -0.258 8.198 8.240 0.051 -0.185 0.531 37 I N 1.635 122.213 120.570 0.013 0.000 2.361 37 I HA -0.341 3.833 4.170 0.007 0.000 0.251 37 I C 2.524 178.645 176.117 0.007 0.000 1.133 37 I CA 3.803 65.107 61.300 0.008 0.000 1.413 37 I CB -0.213 37.789 38.000 0.003 0.000 1.073 37 I HN 0.274 8.491 8.210 0.011 0.000 0.424 38 S N 0.060 115.764 115.700 0.007 0.000 2.368 38 S HA -0.263 4.209 4.470 0.003 0.000 0.224 38 S C 1.273 175.878 174.600 0.007 0.000 1.029 38 S CA 3.309 61.512 58.200 0.005 0.000 0.988 38 S CB -0.680 62.521 63.200 0.003 0.000 0.838 38 S HN -0.156 8.142 8.310 0.007 0.016 0.462 39 E N 0.403 120.611 120.200 0.013 0.000 2.038 39 E HA -0.296 4.060 4.350 0.011 0.000 0.195 39 E C 2.069 178.679 176.600 0.017 0.000 1.000 39 E CA 3.401 59.811 56.400 0.017 0.000 0.803 39 E CB -0.464 29.255 29.700 0.033 0.000 0.750 39 E HN 0.154 8.440 8.360 0.016 0.083 0.448 40 E N -0.119 120.092 120.200 0.018 0.000 2.085 40 E HA -0.394 3.967 4.350 0.018 0.000 0.194 40 E C 2.166 178.771 176.600 0.008 0.000 0.994 40 E CA 2.848 59.256 56.400 0.014 0.000 0.801 40 E CB 0.054 29.759 29.700 0.008 0.000 0.743 40 E HN 0.155 8.420 8.360 0.020 0.107 0.453 41 E N -0.471 119.732 120.200 0.006 0.000 2.038 41 E HA -0.332 4.019 4.350 0.002 0.000 0.195 41 E C 2.350 178.952 176.600 0.004 0.000 1.000 41 E CA 2.810 59.212 56.400 0.003 0.000 0.803 41 E CB -0.359 29.342 29.700 0.002 0.000 0.750 41 E HN -0.067 8.115 8.360 0.006 0.181 0.448 42 K N -1.302 119.100 120.400 0.003 0.000 1.991 42 K HA -0.348 3.972 4.320 0.000 0.000 0.212 42 K C 2.581 179.183 176.600 0.003 0.000 1.049 42 K CA 3.196 59.484 56.287 0.001 0.000 0.932 42 K CB -0.094 32.405 32.500 -0.002 0.000 0.717 42 K HN -0.435 7.817 8.250 0.004 0.000 0.441 43 V N -1.735 118.183 119.914 0.005 0.000 2.287 43 V HA -0.419 3.704 4.120 0.006 0.000 0.248 43 V C 2.242 178.344 176.094 0.013 0.000 1.053 43 V CA 3.708 66.013 62.300 0.010 0.000 1.027 43 V CB -0.653 31.181 31.823 0.017 0.000 0.646 43 V HN -0.578 7.616 8.190 0.006 0.000 0.447 44 R N -1.469 119.038 120.500 0.012 0.000 2.189 44 R HA -0.281 4.069 4.340 0.016 0.000 0.218 44 R C 2.872 179.177 176.300 0.009 0.000 1.074 44 R CA 2.887 58.994 56.100 0.011 0.000 0.991 44 R CB -0.301 30.003 30.300 0.007 0.000 0.883 44 R HN 0.058 8.335 8.270 0.011 0.000 0.457 45 N N -1.330 117.374 118.700 0.006 0.000 2.166 45 N HA -0.249 4.493 4.740 0.004 0.000 0.186 45 N C 0.215 175.729 175.510 0.006 0.000 1.019 45 N CA 2.315 55.367 53.050 0.005 0.000 0.856 45 N CB 0.424 38.913 38.487 0.003 0.000 0.993 45 N HN 0.025 8.177 8.380 0.006 0.232 0.426 46 E N -1.069 119.135 120.200 0.007 0.000 2.413 46 E HA -0.008 4.345 4.350 0.006 0.000 0.263 46 E C -1.369 175.237 176.600 0.010 0.000 1.015 46 E CA -1.718 54.687 56.400 0.007 0.000 0.916 46 E CB -0.367 29.337 29.700 0.008 0.000 0.947 46 E HN -0.920 7.436 8.360 0.007 0.009 0.440 47 P HA -0.016 4.411 4.420 0.011 0.000 0.217 47 P C -1.394 175.915 177.300 0.015 0.000 1.154 47 P CA 1.469 64.575 63.100 0.011 0.000 0.841 47 P CB 0.543 32.248 31.700 0.009 0.000 0.788 48 T N -7.894 106.669 114.554 0.015 0.000 2.831 48 T HA 0.205 4.568 4.350 0.021 0.000 0.287 48 T C 0.078 174.790 174.700 0.020 0.000 1.070 48 T CA -3.190 58.920 62.100 0.018 0.000 1.010 48 T CB 2.482 71.359 68.868 0.015 0.000 1.264 48 T HN -1.075 7.172 8.240 0.013 0.000 0.532 49 Q N 0.336 120.150 119.800 0.023 0.000 2.376 49 Q HA -0.334 4.025 4.340 0.031 0.000 0.211 49 Q C 1.914 177.925 176.000 0.019 0.000 0.986 49 Q CA 3.486 59.304 55.803 0.025 0.000 0.886 49 Q CB -0.306 28.447 28.738 0.024 0.000 0.927 49 Q HN 0.430 8.714 8.270 0.023 0.000 0.457 50 Q N 0.113 119.921 119.800 0.015 0.000 1.858 50 Q HA -0.417 3.929 4.340 0.010 0.000 0.240 50 Q C 1.821 177.826 176.000 0.009 0.000 1.014 50 Q CA 3.296 59.105 55.803 0.010 0.000 0.884 50 Q CB -0.484 28.259 28.738 0.009 0.000 0.957 50 Q HN -0.320 7.890 8.270 0.015 0.069 0.419 51 Q N -3.048 116.757 119.800 0.008 0.000 2.424 51 Q HA -0.108 4.234 4.340 0.002 0.000 0.204 51 Q C 2.427 178.431 176.000 0.007 0.000 0.933 51 Q CA 1.735 57.541 55.803 0.005 0.000 0.929 51 Q CB 0.033 28.773 28.738 0.003 0.000 1.037 51 Q HN 0.311 8.586 8.270 0.009 0.000 0.511 52 R N 1.174 121.682 120.500 0.014 0.000 2.055 52 R HA -0.232 4.250 4.340 0.016 -0.133 0.228 52 R C 1.548 177.863 176.300 0.024 0.000 1.143 52 R CA 3.443 59.555 56.100 0.020 0.000 0.945 52 R CB -0.056 30.261 30.300 0.028 0.000 0.841 52 R HN 0.320 8.551 8.270 0.015 0.048 0.429 53 A N -1.976 120.862 122.820 0.030 0.000 1.902 53 A HA -0.177 4.177 4.320 0.056 0.000 0.217 53 A C 1.814 179.410 177.584 0.018 0.000 1.181 53 A CA 2.942 55.002 52.037 0.038 0.000 0.623 53 A CB -0.888 18.135 19.000 0.038 0.000 0.818 53 A HN -0.252 7.783 8.150 0.028 0.132 0.443 54 A N -2.259 120.566 122.820 0.008 0.000 1.972 54 A HA -0.264 4.054 4.320 -0.004 0.000 0.219 54 A C 1.972 179.544 177.584 -0.021 0.000 1.169 54 A CA 2.893 54.928 52.037 -0.005 0.000 0.635 54 A CB -0.669 18.329 19.000 -0.003 0.000 0.810 54 A HN -0.412 7.745 8.150 0.011 0.000 0.446 55 M N -0.902 118.688 119.600 -0.016 0.000 2.200 55 M HA -0.234 4.228 4.480 -0.030 0.000 0.265 55 M C 1.735 178.007 176.300 -0.047 0.000 1.066 55 M CA 1.539 56.824 55.300 -0.025 0.000 1.127 55 M CB -0.414 32.179 32.600 -0.011 0.000 1.379 55 M HN -0.352 7.713 8.290 -0.004 0.222 0.420 56 L N 0.057 121.255 121.223 -0.042 0.000 2.017 56 L HA -0.270 4.027 4.340 -0.071 0.000 0.208 56 L C 1.821 178.556 176.870 -0.225 0.000 1.073 56 L CA 3.671 58.461 54.840 -0.084 0.000 0.745 56 L CB -0.248 41.810 42.059 -0.001 0.000 0.894 56 L HN -0.384 7.752 8.230 -0.015 0.085 0.432 57 I N -2.761 117.702 120.570 -0.179 0.000 2.315 57 I HA -0.640 3.281 4.170 -0.414 0.000 0.248 57 I C 1.757 177.771 176.117 -0.172 0.000 1.117 57 I CA 3.914 65.084 61.300 -0.218 0.000 1.404 57 I CB -0.473 37.485 38.000 -0.069 0.000 1.071 57 I HN 0.040 8.199 8.210 -0.085 0.000 0.419 58 K N -0.082 120.252 120.400 -0.109 0.000 2.148 58 K HA -0.288 3.987 4.320 -0.076 0.000 0.204 58 K C 2.100 178.646 176.600 -0.090 0.000 1.050 58 K CA 2.993 59.231 56.287 -0.081 0.000 0.942 58 K CB -0.206 32.264 32.500 -0.051 0.000 0.724 58 K HN -0.175 7.808 8.250 -0.089 0.214 0.446 59 M N -1.904 117.632 119.600 -0.107 0.000 2.099 59 M HA -0.343 4.102 4.480 -0.058 0.000 0.262 59 M C 2.212 178.448 176.300 -0.107 0.000 1.067 59 M CA 3.839 59.087 55.300 -0.088 0.000 1.124 59 M CB 0.091 32.645 32.600 -0.076 0.000 1.353 59 M HN -0.233 7.854 8.290 -0.123 0.129 0.410 60 I N -1.650 118.806 120.570 -0.191 0.000 2.423 60 I HA -0.351 3.744 4.170 -0.126 0.000 0.254 60 I C 2.206 178.229 176.117 -0.157 0.000 1.151 60 I CA 1.025 62.203 61.300 -0.204 0.000 1.421 60 I CB -2.423 35.344 38.000 -0.388 0.000 1.079 60 I HN -0.482 7.573 8.210 -0.258 0.000 0.431 61 L N -0.962 120.180 121.223 -0.134 0.000 2.129 61 L HA -0.331 3.940 4.340 -0.114 0.000 0.212 61 L C -0.090 176.734 176.870 -0.077 0.000 1.087 61 L CA 2.799 57.578 54.840 -0.101 0.000 0.757 61 L CB -0.505 41.508 42.059 -0.076 0.000 0.896 61 L HN -0.541 7.451 8.230 -0.137 0.156 0.434 62 K N -6.111 114.252 120.400 -0.061 0.000 3.350 62 K HA 0.126 4.423 4.320 -0.038 0.000 0.181 62 K C -1.013 175.575 176.600 -0.020 0.000 1.064 62 K CA -1.305 54.960 56.287 -0.037 0.000 0.839 62 K CB -1.032 31.451 32.500 -0.029 0.000 0.819 62 K HN -0.461 7.615 8.250 -0.066 0.135 0.523 63 K N 0.011 120.403 120.400 -0.013 0.000 3.862 63 K HA 0.061 4.393 4.320 0.021 0.000 0.243 63 K C -1.392 175.236 176.600 0.046 0.000 1.020 63 K CA -1.353 54.950 56.287 0.026 0.000 1.799 63 K CB 2.074 34.607 32.500 0.055 0.000 2.987 63 K HN -0.544 7.686 8.250 -0.034 0.000 0.818 64 D N -4.270 116.190 120.400 0.099 0.000 2.677 64 D HA 0.087 4.863 4.640 0.080 -0.088 0.298 64 D C -0.157 176.260 176.300 0.195 0.000 1.250 64 D CA -0.756 53.311 54.000 0.113 0.000 0.888 64 D CB 3.699 44.553 40.800 0.089 0.000 1.397 64 D HN -0.417 8.037 8.370 0.140 0.000 0.461 65 N N 0.898 119.707 118.700 0.182 0.000 2.069 65 N HA -0.419 4.507 4.740 0.311 0.000 0.191 65 N C 1.557 177.219 175.510 0.253 0.000 1.031 65 N CA 3.610 56.796 53.050 0.227 0.000 0.852 65 N CB 0.296 38.873 38.487 0.151 0.000 1.018 65 N HN 0.040 8.441 8.380 0.132 0.058 0.423 66 D N -0.698 119.850 120.400 0.246 0.000 2.106 66 D HA -0.300 4.529 4.640 0.315 0.000 0.191 66 D C 2.251 178.888 176.300 0.561 0.000 0.997 66 D CA 3.499 57.720 54.000 0.369 0.000 0.834 66 D CB -0.339 40.641 40.800 0.300 0.000 0.956 66 D HN -0.129 8.356 8.370 0.191 0.000 0.448 67 S N -1.228 114.789 115.700 0.529 0.000 2.402 67 S HA -0.337 4.700 4.470 0.946 0.000 0.229 67 S C 1.319 176.176 174.600 0.428 0.000 1.021 67 S CA 3.611 62.160 58.200 0.583 0.000 0.974 67 S CB 0.101 63.546 63.200 0.408 0.000 0.800 67 S HN -0.169 8.366 8.310 0.374 0.000 0.484 68 Y N 4.392 124.836 120.300 0.241 0.000 2.200 68 Y HA -0.291 4.450 4.550 0.318 0.000 0.290 68 Y C 1.248 177.302 175.900 0.256 0.000 1.137 68 Y CA 2.010 60.260 58.100 0.250 0.000 1.163 68 Y CB -0.459 38.106 38.460 0.176 0.000 0.988 68 Y HN 0.238 8.680 8.280 0.444 0.104 0.518 69 V N -1.734 118.225 119.914 0.075 0.000 2.626 69 V HA -0.620 3.408 4.120 -0.154 0.000 0.252 69 V C 1.911 178.044 176.094 0.064 0.000 1.067 69 V CA 4.238 66.532 62.300 -0.009 0.000 1.081 69 V CB -0.876 30.953 31.823 0.010 0.000 0.686 69 V HN 0.556 8.859 8.190 0.188 0.000 0.468 70 S N 0.927 116.618 115.700 -0.015 0.000 2.345 70 S HA -0.290 4.018 4.470 -0.270 0.000 0.219 70 S C 1.515 176.133 174.600 0.030 0.000 1.031 70 S CA 3.900 61.972 58.200 -0.213 0.000 0.984 70 S CB -0.069 62.692 63.200 -0.731 0.000 0.874 70 S HN -0.428 7.791 8.310 0.070 0.132 0.451 71 F N 3.474 123.459 119.950 0.058 0.000 2.161 71 F HA -0.374 4.214 4.527 0.102 0.000 0.300 71 F C 1.229 177.103 175.800 0.124 0.000 1.089 71 F CA 2.412 60.492 58.000 0.134 0.000 1.282 71 F CB -0.115 39.032 39.000 0.245 0.000 1.010 71 F HN 0.514 8.914 8.300 0.369 0.121 0.485 72 Y N -0.084 120.117 120.300 -0.165 0.000 2.114 72 Y HA -0.588 3.728 4.550 -0.389 0.000 0.284 72 Y C 1.460 177.202 175.900 -0.264 0.000 1.143 72 Y CA 3.677 61.587 58.100 -0.315 0.000 1.135 72 Y CB -0.187 38.051 38.460 -0.369 0.000 0.980 72 Y HN 0.484 8.693 8.280 0.217 0.201 0.499 73 N N -0.685 117.820 118.700 -0.324 0.000 2.223 73 N HA -0.412 3.942 4.740 -0.643 0.000 0.185 73 N C 2.158 177.510 175.510 -0.263 0.000 1.016 73 N CA 2.707 55.526 53.050 -0.385 0.000 0.863 73 N CB -0.208 38.171 38.487 -0.179 0.000 0.983 73 N HN 0.150 8.315 8.380 -0.051 0.184 0.429 74 A N -1.390 121.351 122.820 -0.132 0.000 1.972 74 A HA -0.233 4.134 4.320 0.078 0.000 0.219 74 A C 1.555 179.092 177.584 -0.079 0.000 1.169 74 A CA 2.645 54.674 52.037 -0.013 0.000 0.635 74 A CB -0.410 18.643 19.000 0.088 0.000 0.810 74 A HN 0.179 8.145 8.150 -0.120 0.111 0.446 75 L N -2.473 118.611 121.223 -0.232 0.000 2.046 75 L HA -0.408 3.973 4.340 0.069 0.000 0.208 75 L C 1.957 178.707 176.870 -0.200 0.000 1.077 75 L CA 2.740 57.490 54.840 -0.150 0.000 0.747 75 L CB -0.265 41.639 42.059 -0.259 0.000 0.896 75 L HN -0.717 7.177 8.230 -0.349 0.126 0.432 76 L N -3.097 117.906 121.223 -0.367 0.000 2.275 76 L HA -0.351 3.783 4.340 -0.344 0.000 0.215 76 L C 2.856 179.496 176.870 -0.384 0.000 1.119 76 L CA 3.080 57.677 54.840 -0.404 0.000 0.790 76 L CB -0.807 40.937 42.059 -0.526 0.000 0.919 76 L HN -0.660 7.202 8.230 -0.462 0.090 0.443 77 H N -2.874 115.978 119.070 -0.363 0.000 2.462 77 H HA -0.127 4.184 4.556 -0.408 0.000 0.292 77 H C 0.340 175.475 175.328 -0.322 0.000 1.049 77 H CA 2.502 58.282 56.048 -0.447 0.000 1.334 77 H CB 0.722 29.975 29.762 -0.849 0.000 1.404 77 H HN -0.553 7.419 8.280 -0.234 0.168 0.544 78 E N -2.724 117.360 120.200 -0.193 0.000 2.815 78 E HA 0.093 4.294 4.350 -0.247 0.000 0.211 78 E C -0.365 175.723 176.600 -0.855 0.000 1.004 78 E CA -1.812 54.359 56.400 -0.382 0.000 1.173 78 E CB -0.468 29.106 29.700 -0.211 0.000 1.163 78 E HN -0.862 7.246 8.360 -0.180 0.144 0.449 79 G N -1.657 106.829 108.800 -0.524 0.000 2.233 79 G HA2 -0.341 3.438 3.960 -0.302 0.000 0.270 79 G HA3 -0.341 3.363 3.960 -0.428 0.000 0.270 79 G C 0.649 175.297 174.900 -0.421 0.000 1.011 79 G CA 1.308 46.139 45.100 -0.448 0.000 0.762 79 G HN -0.438 7.565 8.290 -0.366 0.067 0.511 80 Y N -0.992 119.235 120.300 -0.122 0.000 2.883 80 Y HA 0.139 4.635 4.550 -0.089 0.000 0.385 80 Y C -0.486 175.323 175.900 -0.152 0.000 1.067 80 Y CA -3.363 54.667 58.100 -0.117 0.000 1.682 80 Y CB -2.576 35.820 38.460 -0.107 0.000 1.606 80 Y HN 0.234 8.232 8.280 -0.400 0.042 0.508 81 K N 2.227 122.590 120.400 -0.062 0.000 2.148 81 K HA -0.388 3.823 4.320 -0.182 0.000 0.204 81 K C 1.177 177.746 176.600 -0.051 0.000 1.050 81 K CA 3.975 60.195 56.287 -0.111 0.000 0.942 81 K CB -0.036 32.386 32.500 -0.129 0.000 0.724 81 K HN -0.610 7.498 8.250 -0.087 0.090 0.446 82 D N -0.465 119.927 120.400 -0.013 0.000 2.084 82 D HA -0.249 4.381 4.640 -0.016 0.000 0.194 82 D C 1.955 178.247 176.300 -0.013 0.000 0.990 82 D CA 3.088 57.082 54.000 -0.011 0.000 0.826 82 D CB -0.417 40.381 40.800 -0.004 0.000 0.971 82 D HN -0.042 8.308 8.370 0.003 0.021 0.453 83 L N -0.596 120.628 121.223 0.001 0.000 2.017 83 L HA -0.383 3.939 4.340 -0.031 0.000 0.208 83 L C 1.736 178.632 176.870 0.043 0.000 1.073 83 L CA 2.733 57.574 54.840 0.001 0.000 0.745 83 L CB -0.919 41.140 42.059 0.001 0.000 0.894 83 L HN -0.058 8.188 8.230 0.026 0.000 0.432 84 A N -2.387 120.452 122.820 0.032 0.000 1.940 84 A HA -0.434 4.009 4.320 0.206 0.000 0.219 84 A C 1.736 179.460 177.584 0.232 0.000 1.176 84 A CA 2.882 54.991 52.037 0.120 0.000 0.631 84 A CB -0.724 18.186 19.000 -0.151 0.000 0.814 84 A HN -0.480 7.665 8.150 -0.007 0.000 0.446 85 A N -1.387 121.501 122.820 0.113 0.000 1.933 85 A HA -0.271 4.178 4.320 0.214 0.000 0.218 85 A C 1.780 179.444 177.584 0.132 0.000 1.175 85 A CA 2.576 54.696 52.037 0.139 0.000 0.628 85 A CB -0.436 18.604 19.000 0.067 0.000 0.814 85 A HN -0.119 7.848 8.150 0.040 0.207 0.444 86 L N -4.764 116.490 121.223 0.052 0.000 2.265 86 L HA -0.299 4.026 4.340 -0.024 0.000 0.215 86 L C 1.066 178.038 176.870 0.169 0.000 1.117 86 L CA 1.716 56.556 54.840 -0.001 0.000 0.782 86 L CB -0.052 41.852 42.059 -0.258 0.000 0.914 86 L HN -0.531 7.604 8.230 0.026 0.110 0.441 87 L N -6.063 115.278 121.223 0.196 0.000 2.556 87 L HA -0.019 4.483 4.340 0.271 0.000 0.226 87 L C 1.787 178.714 176.870 0.096 0.000 1.089 87 L CA 0.269 55.241 54.840 0.220 0.000 0.864 87 L CB -0.135 42.095 42.059 0.285 0.000 1.067 87 L HN -0.636 7.516 8.230 0.184 0.189 0.477 88 H N 0.791 119.835 119.070 -0.043 0.000 2.489 88 H HA -0.417 3.871 4.556 -0.446 0.000 0.295 88 H C 0.574 175.841 175.328 -0.101 0.000 1.082 88 H CA 2.827 58.778 56.048 -0.161 0.000 1.295 88 H CB 0.098 29.852 29.762 -0.013 0.000 1.380 88 H HN -0.197 8.091 8.280 0.237 0.135 0.548 89 D N -2.448 117.969 120.400 0.027 0.000 2.123 89 D HA -0.181 4.401 4.640 -0.096 0.000 0.196 89 D C 0.946 177.232 176.300 -0.023 0.000 0.992 89 D CA 2.242 56.228 54.000 -0.024 0.000 0.833 89 D CB 0.310 41.134 40.800 0.040 0.000 0.954 89 D HN -0.392 7.989 8.370 0.101 0.050 0.455 90 G N -2.083 106.735 108.800 0.031 0.000 2.551 90 G HA2 -0.070 3.915 3.960 0.041 0.000 0.216 90 G HA3 -0.070 4.047 3.960 0.138 -0.074 0.216 90 G C 0.607 175.508 174.900 0.001 0.000 1.137 90 G CA -0.030 45.104 45.100 0.056 0.000 0.798 90 G HN -0.492 7.732 8.290 0.067 0.107 0.536 91 I N 2.052 122.559 120.570 -0.105 0.000 2.363 91 I HA 0.114 4.184 4.170 -0.166 0.000 0.292 91 I C -1.714 174.339 176.117 -0.106 0.000 1.075 91 I CA -4.070 57.113 61.300 -0.196 0.000 1.333 91 I CB -1.055 36.628 38.000 -0.529 0.000 1.415 91 I HN -0.692 7.312 8.210 -0.107 0.141 0.502 92 P HA 0.068 4.450 4.420 -0.063 0.000 0.255 92 P C -1.512 175.778 177.300 -0.017 0.000 1.427 92 P CA -0.412 62.663 63.100 -0.042 0.000 0.863 92 P CB -0.217 31.474 31.700 -0.016 0.000 1.444 93 V N -6.369 113.548 119.914 0.005 0.000 3.040 93 V HA 0.307 4.451 4.120 0.040 0.000 0.312 93 V C -2.296 173.897 176.094 0.165 0.000 1.115 93 V CA -1.946 60.386 62.300 0.053 0.000 0.998 93 V CB 2.958 34.805 31.823 0.040 0.000 1.042 93 V HN -0.744 7.325 8.190 -0.014 0.112 0.433 94 V N 3.943 123.940 119.914 0.138 0.000 2.271 94 V HA 0.314 4.612 4.120 0.296 0.000 0.259 94 V C 0.220 176.364 176.094 0.083 0.000 1.030 94 V CA -0.289 62.115 62.300 0.173 0.000 0.957 94 V CB -1.134 30.771 31.823 0.136 0.000 1.186 94 V HN 0.476 8.716 8.190 0.085 0.000 0.471 95 S N 4.967 120.710 115.700 0.072 0.000 3.467 95 S HA -0.372 4.109 4.470 0.018 0.000 0.248 95 S C -0.156 174.459 174.600 0.025 0.000 1.578 95 S CA 1.727 59.940 58.200 0.022 0.000 3.513 95 S CB -0.559 62.630 63.200 -0.018 0.000 0.732 95 S HN 0.512 8.890 8.310 0.113 0.000 0.470 96 S N -0.215 115.499 115.700 0.024 0.000 3.476 96 S HA -0.267 4.216 4.470 0.021 0.000 0.309 96 S C -0.763 173.846 174.600 0.016 0.000 1.222 96 S CA 1.506 59.720 58.200 0.024 0.000 0.922 96 S CB -0.550 62.671 63.200 0.033 0.000 1.023 96 S HN -0.098 8.179 8.310 0.023 0.047 0.591 97 S N 0.000 115.702 115.700 0.003 0.000 2.498 97 S HA 0.000 4.476 4.470 0.009 0.000 0.327 97 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 97 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 97 S HN 0.000 8.266 8.310 -0.003 0.042 0.517