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 2kyx_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSXXXTTKRV LYVGGLAEEV DDKVLHAAFI PFGDITDIQI PLDYETEKHR DATA SEQUENCE GFAFVEFELA EDAAAAIDNM NESELFGRTI RVNLAK 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 -2 G C 0.000 174.906 174.900 0.009 0.000 0.946 -2 G CA 0.000 45.104 45.100 0.007 0.000 0.502 4 T N 2.654 117.223 114.554 0.025 0.000 3.247 4 T HA -0.277 4.087 4.350 0.023 0.000 0.434 4 T C -1.580 173.141 174.700 0.035 0.000 0.770 4 T CA 0.720 62.835 62.100 0.025 0.000 2.236 4 T CB -0.627 68.253 68.868 0.020 0.000 1.678 4 T HN -0.131 8.122 8.240 0.023 0.000 0.645 5 K N 0.996 121.423 120.400 0.044 0.000 2.213 5 K HA 0.217 4.570 4.320 0.056 0.000 0.254 5 K C -1.479 175.165 176.600 0.074 0.000 1.062 5 K CA -1.475 54.849 56.287 0.061 0.000 0.884 5 K CB 3.301 35.844 32.500 0.072 0.000 1.437 5 K HN -0.415 7.860 8.250 0.041 0.000 0.464 6 R N -3.285 117.282 120.500 0.112 0.000 2.544 6 R HA 0.192 4.590 4.340 0.097 0.000 0.303 6 R C -0.567 175.894 176.300 0.269 0.000 0.939 6 R CA -0.388 55.806 56.100 0.158 0.000 1.102 6 R CB 1.274 31.685 30.300 0.186 0.000 1.440 6 R HN 0.285 8.623 8.270 0.113 0.000 0.532 7 V N -1.755 118.295 119.914 0.227 0.000 2.455 7 V HA 0.558 5.065 4.120 0.329 -0.190 0.273 7 V C -1.571 174.721 176.094 0.330 0.000 1.045 7 V CA -0.996 61.473 62.300 0.282 0.000 0.976 7 V CB 0.035 31.977 31.823 0.197 0.000 0.993 7 V HN -0.818 7.473 8.190 0.169 0.000 0.475 8 L N 4.396 125.852 121.223 0.390 0.000 2.313 8 L HA 0.947 5.647 4.340 0.296 -0.183 0.268 8 L C -1.019 176.013 176.870 0.271 0.000 1.010 8 L CA -2.342 52.701 54.840 0.338 0.000 0.814 8 L CB 3.144 45.422 42.059 0.367 0.000 1.304 8 L HN 1.128 9.490 8.230 0.428 0.124 0.441 9 Y N 1.752 122.072 120.300 0.033 0.000 2.377 9 Y HA 0.539 4.961 4.550 -0.468 -0.153 0.339 9 Y C -1.870 173.972 175.900 -0.096 0.000 1.011 9 Y CA -1.991 55.965 58.100 -0.239 0.000 1.093 9 Y CB 3.452 41.703 38.460 -0.349 0.000 1.201 9 Y HN 0.611 9.054 8.280 0.272 0.000 0.455 10 V N 6.960 126.826 119.914 -0.081 0.000 2.370 10 V HA 0.591 5.030 4.120 0.259 -0.164 0.283 10 V C -1.153 175.136 176.094 0.325 0.000 1.023 10 V CA -1.238 61.158 62.300 0.160 0.000 0.857 10 V CB 1.469 33.339 31.823 0.079 0.000 0.985 10 V HN 0.617 8.392 8.190 -0.692 0.000 0.443 11 G N 5.238 114.226 108.800 0.314 0.000 2.644 11 G HA2 0.510 4.735 3.960 0.441 0.000 0.300 11 G HA3 0.510 4.464 3.960 -0.010 0.000 0.300 11 G C -1.362 173.712 174.900 0.290 0.000 1.395 11 G CA -1.072 44.175 45.100 0.246 0.000 0.964 11 G HN 0.924 9.306 8.290 0.251 0.058 0.511 12 G N 4.936 114.043 108.800 0.512 0.000 2.338 12 G HA2 -0.294 3.874 3.960 0.346 0.000 0.115 12 G HA3 -0.294 4.039 3.960 0.223 -0.239 0.115 12 G C -1.443 173.597 174.900 0.232 0.000 1.053 12 G CA -0.255 45.038 45.100 0.323 0.000 0.733 12 G HN -0.271 8.567 8.290 0.912 0.000 0.482 13 L N -2.202 119.143 121.223 0.203 0.000 2.544 13 L HA 0.242 4.686 4.340 0.173 0.000 0.256 13 L C -0.389 176.498 176.870 0.028 0.000 1.097 13 L CA -1.140 53.771 54.840 0.119 0.000 0.812 13 L CB 1.695 43.808 42.059 0.089 0.000 1.440 13 L HN -0.549 7.837 8.230 0.260 0.000 0.496 14 A N -0.711 122.126 122.820 0.029 0.000 2.486 14 A HA 0.299 4.587 4.320 -0.054 0.000 0.277 14 A C 0.360 177.901 177.584 -0.071 0.000 1.282 14 A CA -0.553 51.467 52.037 -0.029 0.000 0.784 14 A CB 1.513 20.508 19.000 -0.009 0.000 1.350 14 A HN -0.025 8.173 8.150 0.081 0.000 0.454 15 E N -1.588 118.553 120.200 -0.099 0.000 2.502 15 E HA -0.123 4.174 4.350 -0.090 0.000 0.194 15 E C -0.270 176.239 176.600 -0.153 0.000 1.062 15 E CA 1.225 57.561 56.400 -0.107 0.000 0.867 15 E CB -0.112 29.532 29.700 -0.095 0.000 0.888 15 E HN 0.326 8.629 8.360 -0.095 0.000 0.510 16 E N -3.039 117.014 120.200 -0.244 0.000 2.364 16 E HA -0.052 4.085 4.350 -0.355 0.000 0.196 16 E C -0.610 175.766 176.600 -0.373 0.000 0.990 16 E CA -0.271 55.844 56.400 -0.474 0.000 0.886 16 E CB 0.444 29.572 29.700 -0.954 0.000 0.866 16 E HN -0.013 8.133 8.360 -0.210 0.088 0.493 17 V N 1.675 121.551 119.914 -0.064 0.000 2.644 17 V HA 0.001 4.384 4.120 0.439 0.000 0.295 17 V C -1.481 174.663 176.094 0.083 0.000 1.053 17 V CA -0.416 62.014 62.300 0.217 0.000 0.987 17 V CB 0.848 32.867 31.823 0.328 0.000 1.006 17 V HN -0.789 7.366 8.190 -0.058 0.000 0.472 18 D N 2.886 123.339 120.400 0.089 0.000 2.825 18 D HA 0.158 4.786 4.640 -0.021 0.000 0.327 18 D C -0.534 175.735 176.300 -0.052 0.000 1.277 18 D CA -0.609 53.391 54.000 0.000 0.000 0.950 18 D CB 3.729 44.523 40.800 -0.010 0.000 1.438 18 D HN -0.590 7.878 8.370 0.162 0.000 0.526 19 D N -0.866 119.457 120.400 -0.128 0.000 2.178 19 D HA -0.323 4.129 4.640 -0.314 0.000 0.201 19 D C 1.495 177.631 176.300 -0.274 0.000 0.980 19 D CA 3.545 57.379 54.000 -0.277 0.000 0.842 19 D CB -0.011 40.593 40.800 -0.326 0.000 0.948 19 D HN 0.029 8.333 8.370 -0.109 0.000 0.472 20 K N -0.095 120.252 120.400 -0.088 0.000 2.026 20 K HA -0.214 4.165 4.320 0.097 0.000 0.208 20 K C 2.653 179.307 176.600 0.090 0.000 1.048 20 K CA 2.355 58.663 56.287 0.036 0.000 0.929 20 K CB -1.015 31.515 32.500 0.049 0.000 0.713 20 K HN 0.259 8.443 8.250 -0.066 0.026 0.439 21 V N -0.057 119.918 119.914 0.101 0.000 2.379 21 V HA -0.288 3.914 4.120 0.136 0.000 0.245 21 V C 1.472 177.659 176.094 0.155 0.000 1.044 21 V CA 3.159 65.551 62.300 0.153 0.000 1.036 21 V CB -0.278 31.712 31.823 0.278 0.000 0.664 21 V HN -0.378 7.863 8.190 0.085 0.000 0.453 22 L N -0.813 120.467 121.223 0.095 0.000 2.083 22 L HA -0.477 4.080 4.340 0.361 0.000 0.209 22 L C 1.993 178.931 176.870 0.113 0.000 1.083 22 L CA 3.830 58.698 54.840 0.046 0.000 0.752 22 L CB -0.546 41.306 42.059 -0.347 0.000 0.899 22 L HN 0.403 8.548 8.230 0.035 0.106 0.433 23 H N -0.718 118.333 119.070 -0.031 0.000 2.270 23 H HA -0.483 4.003 4.556 -0.117 0.000 0.299 23 H C 2.147 177.458 175.328 -0.028 0.000 1.077 23 H CA 3.224 59.236 56.048 -0.060 0.000 1.294 23 H CB 0.224 29.950 29.762 -0.059 0.000 1.371 23 H HN 0.130 8.222 8.280 0.035 0.209 0.491 24 A N -2.330 120.568 122.820 0.131 0.000 1.898 24 A HA -0.248 4.062 4.320 -0.016 0.000 0.216 24 A C 1.382 178.942 177.584 -0.041 0.000 1.181 24 A CA 2.461 54.512 52.037 0.023 0.000 0.620 24 A CB -0.479 18.537 19.000 0.027 0.000 0.819 24 A HN -0.428 7.821 8.150 0.166 0.000 0.442 25 A N -2.264 120.581 122.820 0.041 0.000 1.929 25 A HA -0.126 4.098 4.320 -0.161 0.000 0.216 25 A C 1.608 178.951 177.584 -0.401 0.000 1.176 25 A CA 2.362 54.365 52.037 -0.057 0.000 0.628 25 A CB 0.438 19.525 19.000 0.146 0.000 0.816 25 A HN 0.415 8.524 8.150 0.136 0.123 0.444 26 F N -4.958 114.820 119.950 -0.286 0.000 2.749 26 F HA 0.106 4.263 4.527 -0.617 0.000 0.300 26 F C 1.142 176.765 175.800 -0.295 0.000 1.103 26 F CA 0.561 58.402 58.000 -0.265 0.000 1.342 26 F CB 0.461 39.545 39.000 0.140 0.000 1.098 26 F HN 0.073 8.531 8.300 0.463 0.120 0.586 27 I N 1.732 122.218 120.570 -0.138 0.000 2.286 27 I HA -0.191 4.164 4.170 -0.019 -0.197 0.248 27 I C -1.604 174.434 176.117 -0.132 0.000 1.115 27 I CA 2.795 64.038 61.300 -0.095 0.000 1.392 27 I CB -1.282 36.662 38.000 -0.094 0.000 1.065 27 I HN -0.488 7.499 8.210 -0.116 0.153 0.418 28 P HA -0.186 4.182 4.420 -0.086 0.000 0.217 28 P C 0.557 177.852 177.300 -0.007 0.000 1.150 28 P CA 1.975 64.948 63.100 -0.211 0.000 0.832 28 P CB -0.040 31.479 31.700 -0.302 0.000 0.787 29 F N -3.636 116.381 119.950 0.112 0.000 2.407 29 F HA -0.158 4.393 4.527 0.039 0.000 0.299 29 F C -0.587 175.324 175.800 0.185 0.000 1.097 29 F CA -0.053 58.010 58.000 0.105 0.000 1.422 29 F CB -0.242 38.803 39.000 0.075 0.000 1.067 29 F HN -0.421 7.277 8.300 -1.004 0.000 0.539 30 G N -4.749 104.309 108.800 0.431 0.000 2.219 30 G HA2 -0.106 4.174 3.960 0.303 0.000 0.304 30 G HA3 -0.106 4.277 3.960 0.705 0.000 0.304 30 G C -2.100 173.060 174.900 0.433 0.000 1.712 30 G CA -0.116 45.291 45.100 0.510 0.000 0.905 30 G HN -0.667 7.633 8.290 0.286 0.162 0.706 31 D N 5.853 126.382 120.400 0.216 0.000 2.356 31 D HA -0.101 4.539 4.640 0.001 0.000 0.272 31 D C -0.116 176.177 176.300 -0.011 0.000 1.337 31 D CA 0.590 54.626 54.000 0.059 0.000 0.970 31 D CB -0.636 40.182 40.800 0.029 0.000 1.092 31 D HN -0.109 8.379 8.370 0.196 0.000 0.516 32 I N 4.889 125.350 120.570 -0.183 0.000 2.948 32 I HA -0.263 3.715 4.170 -0.611 -0.174 0.290 32 I C 1.027 177.074 176.117 -0.118 0.000 1.226 32 I CA 1.784 62.892 61.300 -0.319 0.000 1.413 32 I CB 0.275 38.151 38.000 -0.206 0.000 1.352 32 I HN -0.084 8.035 8.210 -0.152 0.000 0.597 33 T N 3.975 118.485 114.554 -0.073 0.000 2.987 33 T HA 0.150 4.492 4.350 -0.013 0.000 0.248 33 T C -0.646 174.074 174.700 0.032 0.000 0.997 33 T CA 0.127 62.225 62.100 -0.004 0.000 1.013 33 T CB 1.106 69.984 68.868 0.017 0.000 1.077 33 T HN 0.974 8.994 8.240 -0.133 0.140 0.483 34 D N 0.486 120.890 120.400 0.007 0.000 2.736 34 D HA 0.203 4.859 4.640 0.026 0.000 0.223 34 D C -2.442 173.812 176.300 -0.076 0.000 1.231 34 D CA 0.263 54.259 54.000 -0.006 0.000 0.818 34 D CB 4.007 44.801 40.800 -0.011 0.000 1.587 34 D HN -0.754 7.591 8.370 -0.041 0.000 0.463 35 I N 0.730 121.227 120.570 -0.122 0.000 2.534 35 I HA 0.486 4.817 4.170 -0.123 -0.235 0.286 35 I C -1.576 174.470 176.117 -0.117 0.000 1.094 35 I CA -1.243 59.955 61.300 -0.170 0.000 1.055 35 I CB 2.974 40.766 38.000 -0.347 0.000 1.225 35 I HN 0.017 8.167 8.210 -0.100 0.000 0.435 36 Q N 7.056 126.826 119.800 -0.049 0.000 2.340 36 Q HA 0.384 4.683 4.340 -0.069 0.000 0.268 36 Q C -2.004 173.990 176.000 -0.011 0.000 1.031 36 Q CA -1.517 54.264 55.803 -0.038 0.000 0.804 36 Q CB 3.586 32.299 28.738 -0.042 0.000 1.286 36 Q HN -0.080 8.192 8.270 0.005 0.000 0.448 37 I N 4.350 124.871 120.570 -0.081 0.000 2.420 37 I HA 0.407 4.494 4.170 -0.138 0.000 0.282 37 I C -2.010 173.948 176.117 -0.265 0.000 1.019 37 I CA -2.893 58.307 61.300 -0.167 0.000 1.130 37 I CB 1.599 39.503 38.000 -0.160 0.000 1.262 37 I HN 0.302 8.458 8.210 -0.090 0.000 0.454 38 P HA 0.102 4.441 4.420 -0.135 0.000 0.277 38 P C -2.116 174.949 177.300 -0.392 0.000 1.240 38 P CA -0.606 62.339 63.100 -0.258 0.000 0.798 38 P CB 1.178 32.842 31.700 -0.059 0.000 0.979 39 L N -2.230 118.926 121.223 -0.113 0.000 2.341 39 L HA 0.182 4.540 4.340 0.030 0.000 0.254 39 L C -0.949 175.959 176.870 0.063 0.000 1.040 39 L CA -1.375 53.456 54.840 -0.015 0.000 0.837 39 L CB 2.324 44.366 42.059 -0.027 0.000 1.425 39 L HN -0.187 8.011 8.230 -0.053 0.000 0.414 40 D N -0.583 119.849 120.400 0.053 0.000 2.447 40 D HA 0.107 4.799 4.640 0.086 0.000 0.265 40 D C 0.388 176.711 176.300 0.039 0.000 1.250 40 D CA 0.356 54.361 54.000 0.009 0.000 1.046 40 D CB 1.230 41.953 40.800 -0.129 0.000 1.095 40 D HN 0.064 8.460 8.370 0.044 0.000 0.555 41 Y N -3.678 116.637 120.300 0.025 0.000 2.558 41 Y HA 0.219 4.776 4.550 0.011 0.000 0.273 41 Y C 0.788 176.696 175.900 0.013 0.000 1.100 41 Y CA 1.336 59.446 58.100 0.015 0.000 1.276 41 Y CB 0.039 38.507 38.460 0.014 0.000 1.196 41 Y HN 0.026 7.948 8.280 -0.596 0.000 0.527 42 E N 0.842 120.788 120.200 -0.424 0.000 2.190 42 E HA -0.029 4.296 4.350 -0.041 0.000 0.191 42 E C 0.441 176.962 176.600 -0.132 0.000 0.978 42 E CA 2.137 58.407 56.400 -0.218 0.000 0.839 42 E CB -0.121 29.386 29.700 -0.321 0.000 0.787 42 E HN 0.260 8.028 8.360 -0.987 0.000 0.473 43 T N -5.328 109.133 114.554 -0.156 0.000 2.969 43 T HA -0.042 4.270 4.350 -0.064 0.000 0.250 43 T C -0.986 173.684 174.700 -0.049 0.000 1.021 43 T CA -0.077 61.971 62.100 -0.085 0.000 1.003 43 T CB 0.688 69.504 68.868 -0.087 0.000 1.040 43 T HN -0.676 7.421 8.240 -0.239 0.000 0.492 44 E N -2.487 117.686 120.200 -0.044 0.000 2.403 44 E HA -0.380 4.187 4.350 0.004 -0.215 0.241 44 E C -1.612 174.986 176.600 -0.004 0.000 1.201 44 E CA 1.291 57.686 56.400 -0.009 0.000 0.721 44 E CB -2.197 27.504 29.700 0.002 0.000 1.245 44 E HN 0.092 8.323 8.360 -0.080 0.081 0.392 45 K N -3.164 117.237 120.400 0.002 0.000 2.541 45 K HA 0.239 4.568 4.320 0.016 0.000 0.250 45 K C -1.087 175.554 176.600 0.068 0.000 0.950 45 K CA -1.777 54.519 56.287 0.016 0.000 0.805 45 K CB 1.662 34.156 32.500 -0.011 0.000 1.166 45 K HN -0.941 7.405 8.250 -0.007 -0.100 0.430 46 H N 3.774 122.809 119.070 -0.058 0.000 2.172 46 H HA -0.125 4.411 4.556 -0.034 0.000 0.346 46 H C 0.566 175.817 175.328 -0.130 0.000 1.901 46 H CA 0.825 56.830 56.048 -0.071 0.000 1.403 46 H CB 1.321 31.036 29.762 -0.077 0.000 1.654 46 H HN 0.228 8.586 8.280 0.130 0.000 0.548 47 R N -1.483 118.756 120.500 -0.435 0.000 2.167 47 R HA 0.141 4.309 4.340 -0.286 0.000 0.195 47 R C -0.831 175.080 176.300 -0.649 0.000 1.027 47 R CA 0.577 56.376 56.100 -0.503 0.000 1.114 47 R CB 1.760 31.725 30.300 -0.558 0.000 1.075 47 R HN 0.442 8.162 8.270 -0.917 0.000 0.538 48 G N -2.986 105.197 108.800 -1.028 0.000 3.669 48 G HA2 -0.005 3.748 3.960 -0.345 0.000 0.230 48 G HA3 -0.005 3.560 3.960 -0.658 0.000 0.230 48 G C -2.068 172.366 174.900 -0.776 0.000 2.671 48 G CA -0.038 44.614 45.100 -0.748 0.000 0.975 48 G HN -0.145 7.355 8.290 -1.317 0.000 0.448 49 F N -1.304 118.638 119.950 -0.013 0.000 2.599 49 F HA 0.857 5.489 4.527 -0.046 -0.132 0.311 49 F C -2.208 173.563 175.800 -0.047 0.000 1.076 49 F CA -3.024 54.953 58.000 -0.038 0.000 0.937 49 F CB 3.669 42.686 39.000 0.028 0.000 1.282 49 F HN -0.980 7.131 8.300 -0.316 0.000 0.460 50 A N -1.770 120.912 122.820 -0.231 0.000 2.568 50 A HA 0.378 4.595 4.320 -0.172 0.000 0.291 50 A C -2.760 174.425 177.584 -0.665 0.000 1.159 50 A CA -0.898 50.951 52.037 -0.313 0.000 0.679 50 A CB 3.579 22.483 19.000 -0.159 0.000 1.285 50 A HN 0.113 8.052 8.150 -0.353 0.000 0.428 51 F N -1.908 117.865 119.950 -0.296 0.000 2.467 51 F HA 0.780 5.347 4.527 -0.229 -0.178 0.336 51 F C -0.914 174.772 175.800 -0.190 0.000 1.123 51 F CA -1.189 56.681 58.000 -0.217 0.000 0.964 51 F CB 3.864 42.789 39.000 -0.125 0.000 1.136 51 F HN -0.322 7.967 8.300 -0.018 0.000 0.447 52 V N 2.882 122.815 119.914 0.032 0.000 2.417 52 V HA 0.314 4.310 4.120 -0.206 0.000 0.291 52 V C -1.839 174.307 176.094 0.087 0.000 1.024 52 V CA -0.986 61.260 62.300 -0.090 0.000 0.861 52 V CB 2.005 33.681 31.823 -0.244 0.000 0.985 52 V HN 1.082 9.212 8.190 0.100 0.120 0.436 53 E N 6.951 127.110 120.200 -0.068 0.000 2.183 53 E HA 0.457 4.972 4.350 0.274 0.000 0.271 53 E C -1.634 174.902 176.600 -0.106 0.000 0.919 53 E CA -2.397 54.042 56.400 0.065 0.000 0.781 53 E CB 3.503 33.230 29.700 0.044 0.000 1.140 53 E HN 0.653 8.906 8.360 -0.178 0.000 0.402 54 F N 3.611 123.618 119.950 0.095 0.000 2.523 54 F HA 0.295 4.994 4.527 0.099 -0.113 0.329 54 F C 0.011 175.851 175.800 0.067 0.000 1.061 54 F CA -1.231 56.826 58.000 0.094 0.000 0.967 54 F CB 2.740 41.809 39.000 0.115 0.000 1.218 54 F HN -0.142 8.481 8.300 0.539 0.000 0.480 55 E N 0.893 121.229 120.200 0.227 0.000 2.158 55 E HA -0.081 4.332 4.350 0.105 0.000 0.191 55 E C -0.566 176.117 176.600 0.139 0.000 0.982 55 E CA 1.849 58.330 56.400 0.136 0.000 0.823 55 E CB 1.051 30.804 29.700 0.088 0.000 0.766 55 E HN 0.168 8.673 8.360 0.241 0.000 0.468 56 L N -1.066 120.264 121.223 0.178 0.000 2.305 56 L HA 0.198 4.593 4.340 0.092 0.000 0.284 56 L C -0.197 176.737 176.870 0.106 0.000 1.013 56 L CA -1.771 53.141 54.840 0.120 0.000 0.819 56 L CB 1.603 43.721 42.059 0.099 0.000 1.227 56 L HN -0.615 7.750 8.230 0.252 0.017 0.417 57 A N 5.800 128.662 122.820 0.071 0.000 1.908 57 A HA -0.364 3.992 4.320 0.061 0.000 0.218 57 A C 2.025 179.606 177.584 -0.005 0.000 1.181 57 A CA 3.393 55.455 52.037 0.043 0.000 0.627 57 A CB -0.939 18.084 19.000 0.038 0.000 0.818 57 A HN 0.826 9.016 8.150 0.067 0.000 0.445 58 E N -3.071 117.129 120.200 0.000 0.000 2.150 58 E HA -0.355 3.978 4.350 -0.027 0.000 0.193 58 E C 1.936 178.506 176.600 -0.051 0.000 0.985 58 E CA 2.760 59.149 56.400 -0.020 0.000 0.814 58 E CB -0.574 29.125 29.700 -0.001 0.000 0.752 58 E HN 0.301 8.672 8.360 0.019 0.000 0.466 59 D N -1.055 119.322 120.400 -0.037 0.000 2.144 59 D HA -0.257 4.376 4.640 -0.012 0.000 0.199 59 D C 1.661 177.763 176.300 -0.330 0.000 0.984 59 D CA 3.013 56.978 54.000 -0.058 0.000 0.834 59 D CB -0.333 40.526 40.800 0.098 0.000 0.955 59 D HN -0.882 7.361 8.370 0.006 0.131 0.465 60 A N -0.954 121.553 122.820 -0.522 0.000 1.908 60 A HA -0.388 2.791 4.320 -1.901 0.000 0.218 60 A C 1.385 178.732 177.584 -0.395 0.000 1.181 60 A CA 3.471 54.996 52.037 -0.853 0.000 0.627 60 A CB -0.578 18.152 19.000 -0.451 0.000 0.818 60 A HN -0.526 7.348 8.150 -0.287 0.104 0.445 61 A N -2.399 120.297 122.820 -0.208 0.000 1.986 61 A HA -0.360 3.901 4.320 -0.099 0.000 0.220 61 A C 1.715 179.225 177.584 -0.125 0.000 1.171 61 A CA 2.952 54.917 52.037 -0.121 0.000 0.640 61 A CB -0.964 17.991 19.000 -0.075 0.000 0.811 61 A HN -0.222 7.729 8.150 -0.179 0.091 0.451 62 A N -1.755 120.987 122.820 -0.131 0.000 1.873 62 A HA -0.262 3.997 4.320 -0.102 0.000 0.215 62 A C 1.886 179.366 177.584 -0.173 0.000 1.186 62 A CA 2.739 54.714 52.037 -0.103 0.000 0.616 62 A CB -0.728 18.265 19.000 -0.011 0.000 0.823 62 A HN -0.387 7.542 8.150 -0.148 0.133 0.442 63 A N -1.892 120.849 122.820 -0.131 0.000 1.933 63 A HA -0.375 3.740 4.320 -0.341 0.000 0.218 63 A C 2.126 179.636 177.584 -0.124 0.000 1.175 63 A CA 2.910 54.904 52.037 -0.072 0.000 0.628 63 A CB -0.558 18.631 19.000 0.315 0.000 0.814 63 A HN -0.634 7.321 8.150 -0.194 0.079 0.444 64 I N -1.534 118.980 120.570 -0.093 0.000 2.142 64 I HA -0.607 3.570 4.170 0.012 0.000 0.240 64 I C 1.755 177.815 176.117 -0.094 0.000 1.078 64 I CA 4.702 65.971 61.300 -0.051 0.000 1.343 64 I CB -0.077 37.895 38.000 -0.046 0.000 1.046 64 I HN 0.578 8.508 8.210 -0.136 0.199 0.405 65 D N -2.383 117.942 120.400 -0.126 0.000 2.347 65 D HA -0.122 4.459 4.640 -0.097 0.000 0.215 65 D C 1.092 177.279 176.300 -0.189 0.000 0.976 65 D CA 2.442 56.367 54.000 -0.127 0.000 0.884 65 D CB 0.328 41.067 40.800 -0.103 0.000 0.915 65 D HN 0.201 8.379 8.370 -0.128 0.115 0.526 66 N N -1.126 117.389 118.700 -0.308 0.000 2.508 66 N HA 0.060 4.600 4.740 -0.333 0.000 0.186 66 N C 0.922 176.152 175.510 -0.467 0.000 1.034 66 N CA 1.287 54.057 53.050 -0.467 0.000 0.885 66 N CB 1.594 39.574 38.487 -0.844 0.000 1.135 66 N HN -0.150 7.865 8.380 -0.312 0.178 0.435 67 M N -3.570 115.756 119.600 -0.457 0.000 2.447 67 M HA -0.027 4.259 4.480 -0.324 0.000 0.264 67 M C -0.436 175.803 176.300 -0.100 0.000 1.095 67 M CA 0.167 55.294 55.300 -0.288 0.000 1.125 67 M CB 0.721 33.182 32.600 -0.233 0.000 1.389 67 M HN 0.104 7.990 8.290 -0.454 0.132 0.459 68 N N 0.232 118.882 118.700 -0.085 0.000 2.429 68 N HA -0.223 4.600 4.740 0.005 -0.080 0.271 68 N C -0.558 174.928 175.510 -0.041 0.000 1.272 68 N CA 1.771 54.800 53.050 -0.035 0.000 0.921 68 N CB 0.035 38.499 38.487 -0.038 0.000 1.128 68 N HN -0.736 7.539 8.380 -0.123 0.031 0.481 69 E N 1.530 121.722 120.200 -0.014 0.000 2.553 69 E HA -0.356 4.039 4.350 0.004 -0.043 0.264 69 E C -1.424 175.162 176.600 -0.023 0.000 1.068 69 E CA 1.268 57.661 56.400 -0.012 0.000 0.774 69 E CB -1.142 28.546 29.700 -0.020 0.000 1.349 69 E HN 0.172 8.537 8.360 0.008 0.000 0.404 70 S N -1.632 114.052 115.700 -0.026 0.000 2.677 70 S HA 0.214 4.655 4.470 -0.047 0.000 0.290 70 S C -1.890 172.706 174.600 -0.007 0.000 1.124 70 S CA -1.408 56.767 58.200 -0.041 0.000 1.017 70 S CB 2.564 65.708 63.200 -0.093 0.000 1.215 70 S HN -0.592 7.711 8.310 -0.013 0.000 0.524 71 E N 0.679 120.872 120.200 -0.012 0.000 2.224 71 E HA 0.575 5.135 4.350 0.032 -0.191 0.265 71 E C -1.247 175.355 176.600 0.002 0.000 0.878 71 E CA -0.827 55.579 56.400 0.010 0.000 0.759 71 E CB 2.252 31.956 29.700 0.007 0.000 1.164 71 E HN 0.235 8.574 8.360 -0.034 0.000 0.414 72 L N 6.457 127.700 121.223 0.034 0.000 2.439 72 L HA 0.401 4.678 4.340 -0.105 0.000 0.270 72 L C -0.668 176.264 176.870 0.103 0.000 0.972 72 L CA -0.323 54.512 54.840 -0.009 0.000 0.836 72 L CB 2.799 44.883 42.059 0.042 0.000 1.255 72 L HN 1.182 9.330 8.230 0.069 0.123 0.404 73 F N 6.254 126.237 119.950 0.056 0.000 3.093 73 F HA -0.332 4.217 4.527 0.038 0.000 0.287 73 F C 0.488 176.309 175.800 0.034 0.000 0.882 73 F CA 0.564 58.590 58.000 0.043 0.000 1.063 73 F CB -1.826 37.200 39.000 0.044 0.000 1.097 73 F HN 0.578 8.729 8.300 -0.249 0.000 0.604 74 G N -4.417 104.484 108.800 0.168 0.000 2.153 74 G HA2 -0.407 3.601 3.960 0.080 0.000 0.252 74 G HA3 -0.407 3.620 3.960 0.111 0.000 0.252 74 G C -1.419 173.543 174.900 0.103 0.000 0.994 74 G CA -0.093 45.075 45.100 0.112 0.000 0.698 74 G HN 0.058 8.398 8.290 0.115 0.019 0.521 75 R N -0.772 119.801 120.500 0.121 0.000 2.750 75 R HA 0.364 4.756 4.340 0.087 0.000 0.281 75 R C -0.996 175.361 176.300 0.095 0.000 0.972 75 R CA -2.087 54.078 56.100 0.109 0.000 0.912 75 R CB 2.573 32.955 30.300 0.136 0.000 1.187 75 R HN -0.200 7.968 8.270 0.140 0.186 0.464 76 T N 5.168 119.771 114.554 0.082 0.000 2.729 76 T HA 0.676 5.303 4.350 0.058 -0.242 0.296 76 T C -0.146 174.612 174.700 0.097 0.000 0.928 76 T CA 0.017 62.160 62.100 0.071 0.000 1.045 76 T CB 0.142 69.041 68.868 0.052 0.000 0.902 76 T HN 0.321 8.608 8.240 0.079 0.000 0.500 77 I N 2.484 123.114 120.570 0.099 0.000 2.648 77 I HA 0.843 5.308 4.170 0.164 -0.197 0.304 77 I C -1.591 174.588 176.117 0.103 0.000 1.009 77 I CA -2.752 58.630 61.300 0.138 0.000 1.114 77 I CB 3.079 41.192 38.000 0.188 0.000 1.293 77 I HN -0.161 8.095 8.210 0.076 0.000 0.449 78 R N 1.632 122.203 120.500 0.118 0.000 2.621 78 R HA 0.446 4.896 4.340 0.054 -0.078 0.292 78 R C -1.541 174.832 176.300 0.122 0.000 0.969 78 R CA -0.885 55.260 56.100 0.076 0.000 0.887 78 R CB 3.295 33.608 30.300 0.022 0.000 1.180 78 R HN 0.572 8.879 8.270 0.155 0.056 0.450 79 V N 2.234 122.212 119.914 0.107 0.000 2.864 79 V HA 1.024 5.671 4.120 0.205 -0.403 0.314 79 V C -0.757 175.395 176.094 0.096 0.000 1.073 79 V CA -2.026 60.368 62.300 0.156 0.000 0.956 79 V CB 3.418 35.371 31.823 0.216 0.000 1.023 79 V HN 0.241 8.469 8.190 0.065 0.000 0.435 80 N N 2.874 121.647 118.700 0.121 0.000 2.710 80 N HA 0.127 4.900 4.740 0.055 0.000 0.257 80 N C -2.481 173.104 175.510 0.125 0.000 1.327 80 N CA -0.870 52.228 53.050 0.079 0.000 0.861 80 N CB 3.803 42.303 38.487 0.022 0.000 1.532 80 N HN -0.268 8.297 8.380 0.180 -0.076 0.499 81 L N 1.677 122.956 121.223 0.094 0.000 2.361 81 L HA 0.094 4.650 4.340 0.150 -0.126 0.278 81 L C -0.787 176.171 176.870 0.147 0.000 1.113 81 L CA 0.398 55.308 54.840 0.118 0.000 0.849 81 L CB 0.856 42.958 42.059 0.071 0.000 1.155 81 L HN 0.343 8.609 8.230 0.060 0.000 0.452 82 A N 6.897 129.851 122.820 0.223 0.000 2.364 82 A HA 0.013 4.508 4.320 0.292 0.000 0.258 82 A C -2.244 175.431 177.584 0.151 0.000 1.131 82 A CA 0.678 52.874 52.037 0.264 0.000 0.800 82 A CB 0.610 19.835 19.000 0.375 0.000 1.086 82 A HN 0.780 8.975 8.150 0.251 0.105 0.508 83 K N 0.000 120.479 120.400 0.131 0.000 2.780 83 K HA 0.000 4.359 4.320 0.065 0.000 0.191 83 K CA 0.000 56.333 56.287 0.076 0.000 0.838 83 K CB 0.000 32.536 32.500 0.060 0.000 1.064 83 K HN 0.000 8.351 8.250 0.168 0.000 0.543