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 2czy_1_A DATA FIRST_RESID 31 DATA SEQUENCE PVHVEDALTY LDQVKIRFGS DPATYNGFLE IMKEFKSQSI DTPGVIRRVS DATA SEQUENCE QLFHEHPDLI VGFNAFLPLG YRIDIPK 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 31 P HA 0.000 4.448 4.420 0.047 0.000 0.000 31 P C 0.000 177.345 177.300 0.075 0.000 0.000 31 P CA 0.000 63.144 63.100 0.073 0.000 0.000 31 P CB 0.000 31.767 31.700 0.111 0.000 0.000 32 V N -0.897 118.890 119.914 -0.211 0.000 2.304 32 V HA 0.005 3.836 4.120 -0.482 0.000 0.239 32 V C -1.049 174.887 176.094 -0.264 0.000 1.201 32 V CA 0.287 62.328 62.300 -0.431 0.000 1.254 32 V CB -1.259 30.090 31.823 -0.789 0.000 1.335 32 V HN 0.126 8.161 8.190 -0.258 0.000 0.491 33 H N 7.556 126.611 119.070 -0.025 0.000 2.927 33 H HA 0.235 4.807 4.556 0.027 0.000 0.316 33 H C 0.448 175.830 175.328 0.089 0.000 1.403 33 H CA -1.281 54.785 56.048 0.030 0.000 1.288 33 H CB 3.254 33.022 29.762 0.010 0.000 1.944 33 H HN -0.235 8.126 8.280 0.169 0.020 0.629 34 V N 0.629 120.675 119.914 0.221 0.000 2.546 34 V HA -0.434 3.776 4.120 0.150 0.000 0.254 34 V C 1.580 177.769 176.094 0.159 0.000 1.076 34 V CA 3.668 66.064 62.300 0.161 0.000 1.087 34 V CB -0.294 31.604 31.823 0.125 0.000 0.674 34 V HN 0.392 8.735 8.190 0.254 0.000 0.470 35 E N -1.601 118.694 120.200 0.159 0.000 2.072 35 E HA -0.291 4.127 4.350 0.112 0.000 0.190 35 E C 1.902 178.599 176.600 0.161 0.000 0.982 35 E CA 3.037 59.515 56.400 0.129 0.000 0.803 35 E CB -0.788 28.964 29.700 0.086 0.000 0.755 35 E HN -0.002 8.433 8.360 0.181 0.033 0.453 36 D N -0.433 120.086 120.400 0.199 0.000 2.144 36 D HA -0.185 4.586 4.640 0.219 0.000 0.200 36 D C 2.024 178.535 176.300 0.352 0.000 0.978 36 D CA 3.062 57.219 54.000 0.261 0.000 0.833 36 D CB 0.195 41.132 40.800 0.228 0.000 0.961 36 D HN -0.575 7.826 8.370 0.202 0.090 0.470 37 A N -0.431 122.581 122.820 0.320 0.000 1.968 37 A HA -0.127 4.322 4.320 0.215 0.000 0.217 37 A C 2.100 179.832 177.584 0.247 0.000 1.169 37 A CA 2.852 55.044 52.037 0.258 0.000 0.638 37 A CB -0.461 18.659 19.000 0.201 0.000 0.812 37 A HN -0.039 8.285 8.150 0.290 0.000 0.446 38 L N -1.505 119.839 121.223 0.203 0.000 1.994 38 L HA -0.438 4.003 4.340 0.167 0.000 0.208 38 L C 2.131 179.104 176.870 0.172 0.000 1.071 38 L CA 3.412 58.353 54.840 0.169 0.000 0.745 38 L CB -0.155 41.981 42.059 0.129 0.000 0.892 38 L HN -0.251 8.012 8.230 0.194 0.083 0.431 39 T N -0.592 114.063 114.554 0.169 0.000 2.720 39 T HA -0.396 4.014 4.350 0.100 0.000 0.268 39 T C 1.493 176.285 174.700 0.153 0.000 1.037 39 T CA 4.188 66.371 62.100 0.139 0.000 1.144 39 T CB 0.037 68.983 68.868 0.129 0.000 0.864 39 T HN -0.472 7.872 8.240 0.173 0.000 0.444 40 Y N 2.383 122.732 120.300 0.082 0.000 2.114 40 Y HA -0.414 4.137 4.550 0.002 0.000 0.282 40 Y C 1.948 177.877 175.900 0.047 0.000 1.165 40 Y CA 3.970 62.094 58.100 0.040 0.000 1.148 40 Y CB -0.294 38.188 38.460 0.037 0.000 0.972 40 Y HN -0.615 7.875 8.280 0.350 0.000 0.504 41 L N -2.505 118.845 121.223 0.212 0.000 2.046 41 L HA -0.529 3.933 4.340 0.203 0.000 0.208 41 L C 2.274 179.254 176.870 0.184 0.000 1.077 41 L CA 2.988 57.961 54.840 0.221 0.000 0.747 41 L CB -0.466 41.764 42.059 0.284 0.000 0.896 41 L HN -0.585 7.825 8.230 0.300 0.000 0.432 42 D N -1.967 118.501 120.400 0.114 0.000 2.219 42 D HA -0.252 4.430 4.640 0.069 0.000 0.205 42 D C 2.462 178.754 176.300 -0.014 0.000 0.970 42 D CA 3.660 57.695 54.000 0.057 0.000 0.851 42 D CB -0.222 40.606 40.800 0.046 0.000 0.943 42 D HN -0.464 7.908 8.370 0.124 0.072 0.488 43 Q N -0.659 119.097 119.800 -0.072 0.000 2.187 43 Q HA -0.219 4.042 4.340 -0.131 0.000 0.199 43 Q C 2.252 178.109 176.000 -0.238 0.000 0.957 43 Q CA 3.169 58.872 55.803 -0.167 0.000 0.857 43 Q CB -0.068 28.543 28.738 -0.212 0.000 0.929 43 Q HN 0.092 8.201 8.270 -0.055 0.127 0.453 44 V N -0.308 119.468 119.914 -0.229 0.000 2.871 44 V HA -0.369 3.586 4.120 -0.275 0.000 0.256 44 V C 1.769 177.964 176.094 0.168 0.000 1.082 44 V CA 3.275 65.494 62.300 -0.135 0.000 1.105 44 V CB -0.405 31.292 31.823 -0.211 0.000 0.713 44 V HN -0.173 7.773 8.190 -0.206 0.121 0.473 45 K N -0.022 120.456 120.400 0.130 0.000 2.076 45 K HA -0.254 4.016 4.320 -0.083 0.000 0.204 45 K C 1.617 178.182 176.600 -0.058 0.000 1.051 45 K CA 3.229 59.485 56.287 -0.052 0.000 0.949 45 K CB 0.100 32.462 32.500 -0.230 0.000 0.726 45 K HN -0.615 7.565 8.250 0.098 0.129 0.443 46 I N -1.666 118.862 120.570 -0.070 0.000 2.163 46 I HA -0.492 3.635 4.170 -0.073 0.000 0.240 46 I C 2.613 178.663 176.117 -0.112 0.000 1.081 46 I CA 3.540 64.790 61.300 -0.084 0.000 1.353 46 I CB -0.022 37.925 38.000 -0.088 0.000 1.054 46 I HN -0.592 7.578 8.210 -0.066 0.000 0.407 47 R N -1.105 119.280 120.500 -0.191 0.000 2.159 47 R HA -0.296 3.867 4.340 -0.296 0.000 0.237 47 R C 1.066 177.131 176.300 -0.393 0.000 1.131 47 R CA 2.946 58.834 56.100 -0.355 0.000 0.982 47 R CB 0.005 29.953 30.300 -0.586 0.000 0.868 47 R HN -0.588 7.568 8.270 -0.190 0.000 0.453 48 F N -3.280 116.632 119.950 -0.063 0.000 2.908 48 F HA 0.237 4.780 4.527 0.025 0.000 0.328 48 F C 0.901 176.690 175.800 -0.018 0.000 1.211 48 F CA -1.659 56.343 58.000 0.003 0.000 1.291 48 F CB -0.232 38.808 39.000 0.066 0.000 0.962 48 F HN -0.807 7.389 8.300 0.029 0.122 0.505 49 G N 1.013 109.861 108.800 0.081 0.000 2.448 49 G HA2 -0.260 3.760 3.960 -0.005 0.000 0.219 49 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.219 49 G C 0.015 174.944 174.900 0.049 0.000 1.127 49 G CA 1.671 46.787 45.100 0.026 0.000 0.766 49 G HN -0.215 7.947 8.290 0.016 0.137 0.552 50 S N -2.951 112.800 115.700 0.086 0.000 2.577 50 S HA 0.112 4.612 4.470 0.051 0.000 0.219 50 S C -0.844 173.826 174.600 0.117 0.000 0.962 50 S CA -0.194 58.054 58.200 0.080 0.000 0.921 50 S CB 0.713 63.953 63.200 0.067 0.000 0.789 50 S HN -0.323 8.020 8.310 0.101 0.028 0.497 51 D N 2.339 122.844 120.400 0.174 0.000 2.364 51 D HA 0.352 5.048 4.640 0.093 0.000 0.251 51 D C -1.711 174.637 176.300 0.080 0.000 1.282 51 D CA -2.053 52.034 54.000 0.144 0.000 0.927 51 D CB 2.135 43.080 40.800 0.241 0.000 1.267 51 D HN -0.494 7.795 8.370 0.205 0.204 0.531 52 P HA -0.075 4.390 4.420 0.075 0.000 0.221 52 P C 0.844 178.174 177.300 0.051 0.000 1.150 52 P CA 1.611 64.745 63.100 0.056 0.000 0.800 52 P CB 0.632 32.354 31.700 0.036 0.000 0.787 53 A N -1.638 121.181 122.820 -0.001 0.000 1.908 53 A HA -0.277 4.038 4.320 -0.008 0.000 0.218 53 A C 1.988 179.519 177.584 -0.088 0.000 1.181 53 A CA 3.309 55.326 52.037 -0.033 0.000 0.627 53 A CB -1.125 17.849 19.000 -0.043 0.000 0.818 53 A HN 0.515 8.633 8.150 -0.000 0.032 0.445 54 T N 1.334 115.762 114.554 -0.210 0.000 2.708 54 T HA -0.353 3.789 4.350 -0.347 0.000 0.266 54 T C 1.525 176.132 174.700 -0.155 0.000 1.037 54 T CA 4.431 66.299 62.100 -0.387 0.000 1.146 54 T CB -0.380 67.818 68.868 -1.116 0.000 0.865 54 T HN -0.552 7.556 8.240 -0.220 0.000 0.435 55 Y N 1.912 122.132 120.300 -0.132 0.000 2.114 55 Y HA -0.459 4.146 4.550 0.091 0.000 0.284 55 Y C 1.411 177.343 175.900 0.052 0.000 1.143 55 Y CA 3.859 61.974 58.100 0.026 0.000 1.135 55 Y CB 0.007 38.497 38.460 0.050 0.000 0.980 55 Y HN -0.807 7.520 8.280 0.078 0.000 0.499 56 N N -1.295 117.484 118.700 0.132 0.000 2.205 56 N HA -0.371 4.402 4.740 0.056 0.000 0.186 56 N C 2.541 178.030 175.510 -0.034 0.000 1.015 56 N CA 3.600 56.678 53.050 0.047 0.000 0.862 56 N CB 0.087 38.606 38.487 0.053 0.000 0.986 56 N HN -0.052 8.434 8.380 0.177 0.000 0.429 57 G N -0.688 108.080 108.800 -0.053 0.000 2.402 57 G HA2 -0.260 3.652 3.960 -0.079 0.000 0.216 57 G HA3 -0.260 3.631 3.960 -0.114 0.000 0.216 57 G C 0.943 175.798 174.900 -0.076 0.000 1.162 57 G CA 1.866 46.916 45.100 -0.084 0.000 0.777 57 G HN -0.174 7.963 8.290 -0.048 0.124 0.539 58 F N 4.000 123.801 119.950 -0.249 0.000 2.134 58 F HA -0.352 4.010 4.527 -0.275 0.000 0.299 58 F C 1.242 176.921 175.800 -0.203 0.000 1.097 58 F CA 2.452 60.304 58.000 -0.246 0.000 1.264 58 F CB 0.108 38.989 39.000 -0.198 0.000 1.001 58 F HN -0.546 7.768 8.300 0.024 0.000 0.479 59 L N -2.553 118.509 121.223 -0.268 0.000 2.083 59 L HA -0.522 3.573 4.340 -0.408 0.000 0.209 59 L C 1.920 178.658 176.870 -0.220 0.000 1.083 59 L CA 3.549 58.212 54.840 -0.294 0.000 0.752 59 L CB -0.593 41.356 42.059 -0.184 0.000 0.899 59 L HN -0.377 7.749 8.230 -0.173 0.000 0.433 60 E N -0.158 119.948 120.200 -0.156 0.000 2.077 60 E HA -0.405 3.893 4.350 -0.087 0.000 0.193 60 E C 2.398 178.925 176.600 -0.122 0.000 0.989 60 E CA 3.272 59.606 56.400 -0.110 0.000 0.800 60 E CB -0.034 29.618 29.700 -0.081 0.000 0.746 60 E HN -0.632 7.545 8.360 -0.139 0.100 0.452 61 I N -0.483 119.984 120.570 -0.172 0.000 2.127 61 I HA -0.552 3.562 4.170 -0.093 0.000 0.241 61 I C 2.182 178.211 176.117 -0.148 0.000 1.075 61 I CA 3.977 65.180 61.300 -0.160 0.000 1.334 61 I CB -0.025 37.845 38.000 -0.217 0.000 1.040 61 I HN -0.501 7.591 8.210 -0.196 0.000 0.405 62 M N -1.442 117.988 119.600 -0.283 0.000 2.067 62 M HA -0.455 3.938 4.480 -0.145 0.000 0.260 62 M C 1.844 178.112 176.300 -0.054 0.000 1.069 62 M CA 4.086 59.263 55.300 -0.204 0.000 1.117 62 M CB -0.170 32.213 32.600 -0.361 0.000 1.334 62 M HN -0.565 7.460 8.290 -0.442 0.000 0.407 63 K N -0.891 119.454 120.400 -0.091 0.000 2.103 63 K HA -0.398 3.906 4.320 -0.027 0.000 0.207 63 K C 2.573 179.166 176.600 -0.011 0.000 1.048 63 K CA 3.456 59.717 56.287 -0.042 0.000 0.930 63 K CB -0.204 32.262 32.500 -0.057 0.000 0.716 63 K HN 0.258 8.305 8.250 -0.156 0.110 0.444 64 E N -2.328 117.865 120.200 -0.010 0.000 2.150 64 E HA -0.256 4.082 4.350 -0.019 0.000 0.193 64 E C 2.476 179.097 176.600 0.034 0.000 0.985 64 E CA 2.892 59.293 56.400 0.001 0.000 0.814 64 E CB -0.359 29.338 29.700 -0.006 0.000 0.752 64 E HN 0.122 8.337 8.360 -0.036 0.123 0.466 65 F N 1.360 121.263 119.950 -0.078 0.000 2.146 65 F HA -0.175 4.315 4.527 -0.062 0.000 0.298 65 F C 2.328 178.097 175.800 -0.052 0.000 1.096 65 F CA 2.798 60.758 58.000 -0.065 0.000 1.275 65 F CB 0.342 39.302 39.000 -0.066 0.000 1.008 65 F HN -0.390 7.886 8.300 0.176 0.130 0.480 66 K N -0.798 119.637 120.400 0.058 0.000 2.152 66 K HA -0.350 3.963 4.320 -0.011 0.000 0.206 66 K C 1.683 178.229 176.600 -0.090 0.000 1.048 66 K CA 2.896 59.174 56.287 -0.014 0.000 0.933 66 K CB -0.320 32.192 32.500 0.020 0.000 0.721 66 K HN -0.304 8.021 8.250 0.125 0.000 0.447 67 S N -1.913 113.737 115.700 -0.083 0.000 2.469 67 S HA -0.140 4.290 4.470 -0.068 0.000 0.238 67 S C -0.230 174.291 174.600 -0.131 0.000 0.998 67 S CA 1.748 59.896 58.200 -0.086 0.000 0.957 67 S CB 0.405 63.568 63.200 -0.063 0.000 0.764 67 S HN -0.634 7.625 8.310 -0.056 0.018 0.514 68 Q N -2.446 117.220 119.800 -0.222 0.000 2.493 68 Q HA -0.370 3.763 4.340 -0.437 -0.056 0.278 68 Q C -0.918 174.964 176.000 -0.197 0.000 1.198 68 Q CA 1.103 56.742 55.803 -0.272 0.000 0.880 68 Q CB -1.567 27.055 28.738 -0.192 0.000 1.260 68 Q HN -0.179 7.738 8.270 -0.266 0.193 0.470 69 S N -1.802 113.795 115.700 -0.171 0.000 2.891 69 S HA 0.125 4.537 4.470 -0.096 0.000 0.247 69 S C 0.086 174.634 174.600 -0.087 0.000 1.063 69 S CA 0.938 59.075 58.200 -0.105 0.000 0.857 69 S CB 1.256 64.415 63.200 -0.070 0.000 0.800 69 S HN -0.322 7.874 8.310 -0.189 0.000 0.540 70 I N 3.764 124.294 120.570 -0.068 0.000 2.496 70 I HA -0.035 4.131 4.170 -0.007 0.000 0.285 70 I C -1.175 174.959 176.117 0.028 0.000 1.080 70 I CA 0.213 61.514 61.300 0.001 0.000 1.404 70 I CB 0.896 38.931 38.000 0.059 0.000 1.403 70 I HN -0.836 7.328 8.210 -0.076 0.000 0.539 71 D N 8.310 128.729 120.400 0.032 0.000 2.384 71 D HA 0.032 4.678 4.640 0.010 0.000 0.244 71 D C 1.104 177.482 176.300 0.131 0.000 1.251 71 D CA -0.575 53.451 54.000 0.044 0.000 0.961 71 D CB 1.673 42.474 40.800 0.001 0.000 1.116 71 D HN 0.069 8.448 8.370 0.015 0.000 0.484 72 T N 0.518 115.092 114.554 0.033 0.000 2.643 72 T HA -0.185 4.155 4.350 -0.017 0.000 0.264 72 T C -0.026 174.604 174.700 -0.117 0.000 1.045 72 T CA 5.424 67.440 62.100 -0.141 0.000 1.155 72 T CB -2.042 66.376 68.868 -0.750 0.000 0.863 72 T HN 0.101 8.313 8.240 -0.047 0.000 0.420 73 P HA -0.239 4.196 4.420 0.025 0.000 0.217 73 P C 1.452 178.755 177.300 0.004 0.000 1.148 73 P CA 2.979 66.076 63.100 -0.004 0.000 0.834 73 P CB -0.676 31.038 31.700 0.023 0.000 0.783 74 G N -4.199 104.603 108.800 0.004 0.000 2.421 74 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 74 G HA3 -0.154 3.815 3.960 0.015 0.000 0.217 74 G C 1.244 176.137 174.900 -0.012 0.000 1.143 74 G CA 1.516 46.619 45.100 0.005 0.000 0.784 74 G HN -0.579 7.583 8.290 0.007 0.133 0.541 75 V N 3.360 123.263 119.914 -0.018 0.000 2.323 75 V HA -0.480 3.593 4.120 -0.079 0.000 0.244 75 V C 1.717 177.773 176.094 -0.064 0.000 1.041 75 V CA 4.209 66.467 62.300 -0.069 0.000 1.025 75 V CB -0.016 31.713 31.823 -0.157 0.000 0.656 75 V HN -0.056 7.993 8.190 -0.006 0.137 0.451 76 I N -1.410 119.162 120.570 0.005 0.000 2.394 76 I HA -0.459 3.761 4.170 0.084 0.000 0.251 76 I C 1.903 178.032 176.117 0.020 0.000 1.136 76 I CA 3.784 65.121 61.300 0.061 0.000 1.425 76 I CB -0.724 37.352 38.000 0.126 0.000 1.079 76 I HN -0.523 7.688 8.210 0.001 0.000 0.425 77 R N -0.297 120.206 120.500 0.005 0.000 2.070 77 R HA -0.432 3.919 4.340 0.018 0.000 0.233 77 R C 2.320 178.600 176.300 -0.034 0.000 1.137 77 R CA 4.049 60.148 56.100 -0.001 0.000 0.945 77 R CB -0.256 30.044 30.300 -0.000 0.000 0.845 77 R HN -0.292 7.961 8.270 0.004 0.020 0.430 78 R N -1.349 119.112 120.500 -0.065 0.000 2.083 78 R HA -0.315 3.973 4.340 -0.087 0.000 0.237 78 R C 2.369 178.567 176.300 -0.171 0.000 1.137 78 R CA 3.050 59.087 56.100 -0.106 0.000 0.951 78 R CB -0.633 29.598 30.300 -0.114 0.000 0.851 78 R HN -0.578 7.658 8.270 -0.057 0.000 0.434 79 V N -0.787 119.010 119.914 -0.194 0.000 2.343 79 V HA -0.439 3.391 4.120 -0.482 0.000 0.247 79 V C 2.135 178.146 176.094 -0.139 0.000 1.051 79 V CA 3.812 65.946 62.300 -0.276 0.000 1.036 79 V CB -0.659 30.980 31.823 -0.308 0.000 0.654 79 V HN -0.445 7.647 8.190 -0.165 0.000 0.451 80 S N -2.248 113.436 115.700 -0.027 0.000 2.442 80 S HA -0.349 4.184 4.470 0.106 0.000 0.236 80 S C 0.784 175.416 174.600 0.054 0.000 1.007 80 S CA 3.908 62.139 58.200 0.053 0.000 0.965 80 S CB -0.132 63.106 63.200 0.063 0.000 0.773 80 S HN -0.066 8.152 8.310 -0.033 0.073 0.504 81 Q N 0.956 120.755 119.800 -0.001 0.000 2.324 81 Q HA -0.116 4.291 4.340 0.112 0.000 0.207 81 Q C 1.614 177.646 176.000 0.054 0.000 0.928 81 Q CA 2.437 58.269 55.803 0.048 0.000 0.890 81 Q CB 0.247 28.988 28.738 0.004 0.000 1.001 81 Q HN -0.783 7.298 8.270 -0.052 0.158 0.517 82 L N 0.055 121.165 121.223 -0.189 0.000 2.046 82 L HA -0.245 3.949 4.340 -0.243 0.000 0.208 82 L C 0.457 177.087 176.870 -0.400 0.000 1.077 82 L CA 3.072 57.662 54.840 -0.417 0.000 0.747 82 L CB 0.567 42.134 42.059 -0.820 0.000 0.896 82 L HN 0.305 8.204 8.230 -0.233 0.191 0.432 83 F N -5.435 114.498 119.950 -0.028 0.000 2.883 83 F HA 0.228 4.759 4.527 0.007 0.000 0.312 83 F C 0.801 176.572 175.800 -0.048 0.000 1.246 83 F CA -3.341 54.653 58.000 -0.010 0.000 1.238 83 F CB -1.973 37.066 39.000 0.066 0.000 1.195 83 F HN -0.367 7.748 8.300 -0.309 0.000 0.526 84 H N -0.744 118.422 119.070 0.159 0.000 2.423 84 H HA -0.069 4.542 4.556 0.092 0.000 0.297 84 H C 0.616 175.978 175.328 0.057 0.000 1.075 84 H CA 1.949 58.048 56.048 0.085 0.000 1.342 84 H CB 0.091 29.874 29.762 0.035 0.000 1.395 84 H HN -0.411 7.601 8.280 -0.331 0.070 0.530 85 E N -0.524 119.561 120.200 -0.191 0.000 2.585 85 E HA 0.077 4.428 4.350 0.002 0.000 0.206 85 E C -1.529 174.867 176.600 -0.339 0.000 1.007 85 E CA -0.464 55.838 56.400 -0.163 0.000 1.028 85 E CB 0.344 29.934 29.700 -0.183 0.000 1.087 85 E HN -0.057 7.879 8.360 -0.669 0.022 0.455 86 H N 0.287 119.372 119.070 0.025 0.000 3.108 86 H HA 0.357 4.875 4.556 -0.063 0.000 0.301 86 H C -1.823 173.503 175.328 -0.004 0.000 1.139 86 H CA -2.952 53.079 56.048 -0.028 0.000 1.552 86 H CB 0.484 30.196 29.762 -0.083 0.000 1.663 86 H HN -0.580 7.572 8.280 0.078 0.175 0.517 87 P HA -0.179 4.306 4.420 0.108 0.000 0.215 87 P C 1.123 178.460 177.300 0.062 0.000 1.157 87 P CA 2.440 65.594 63.100 0.089 0.000 0.859 87 P CB 0.542 32.282 31.700 0.066 0.000 0.786 88 D N -1.616 118.794 120.400 0.018 0.000 2.265 88 D HA -0.243 4.412 4.640 0.025 0.000 0.208 88 D C 2.299 178.576 176.300 -0.038 0.000 0.977 88 D CA 2.957 56.949 54.000 -0.013 0.000 0.871 88 D CB -0.394 40.367 40.800 -0.064 0.000 0.925 88 D HN 0.460 8.843 8.370 0.021 0.000 0.485 89 L N -0.778 120.367 121.223 -0.130 0.000 2.121 89 L HA -0.157 4.011 4.340 -0.286 0.000 0.200 89 L C 1.972 178.874 176.870 0.054 0.000 1.077 89 L CA 2.216 56.873 54.840 -0.305 0.000 0.766 89 L CB 0.525 41.975 42.059 -1.014 0.000 0.931 89 L HN -0.960 7.051 8.230 -0.092 0.164 0.452 90 I N -0.362 120.303 120.570 0.159 0.000 2.454 90 I HA -0.453 3.944 4.170 0.379 0.000 0.254 90 I C 1.674 177.941 176.117 0.251 0.000 1.156 90 I CA 3.216 64.684 61.300 0.281 0.000 1.433 90 I CB 0.064 38.213 38.000 0.248 0.000 1.082 90 I HN -0.496 7.787 8.210 0.123 0.000 0.432 91 V N -0.814 119.209 119.914 0.182 0.000 2.346 91 V HA -0.303 3.909 4.120 0.153 0.000 0.244 91 V C 1.912 178.120 176.094 0.190 0.000 1.037 91 V CA 2.624 65.019 62.300 0.158 0.000 1.029 91 V CB -1.224 30.664 31.823 0.108 0.000 0.663 91 V HN 0.533 8.682 8.190 0.144 0.128 0.454 92 G N -0.334 108.602 108.800 0.226 0.000 2.469 92 G HA2 -0.310 3.797 3.960 0.244 0.000 0.220 92 G HA3 -0.310 3.888 3.960 0.396 0.000 0.220 92 G C 0.978 176.000 174.900 0.203 0.000 1.136 92 G CA 2.134 47.398 45.100 0.275 0.000 0.759 92 G HN -0.657 7.653 8.290 0.207 0.105 0.562 93 F N 1.849 121.774 119.950 -0.042 0.000 2.259 93 F HA -0.035 4.119 4.527 -0.622 0.000 0.298 93 F C 1.400 177.264 175.800 0.108 0.000 1.088 93 F CA 2.218 60.110 58.000 -0.181 0.000 1.358 93 F CB 0.986 39.948 39.000 -0.063 0.000 1.040 93 F HN -0.379 8.121 8.300 0.351 0.010 0.505 94 N N -0.186 118.654 118.700 0.232 0.000 2.223 94 N HA -0.384 4.442 4.740 0.144 0.000 0.185 94 N C 0.974 176.528 175.510 0.074 0.000 1.016 94 N CA 2.807 55.945 53.050 0.147 0.000 0.863 94 N CB 0.027 38.607 38.487 0.155 0.000 0.983 94 N HN -0.482 7.954 8.380 0.291 0.118 0.429 95 A N -2.760 120.129 122.820 0.115 0.000 2.216 95 A HA -0.140 4.160 4.320 -0.033 0.000 0.214 95 A C 0.043 177.533 177.584 -0.156 0.000 1.160 95 A CA 1.597 53.629 52.037 -0.009 0.000 0.725 95 A CB -0.198 18.780 19.000 -0.037 0.000 0.784 95 A HN -0.593 7.543 8.150 0.186 0.126 0.472 96 F N -3.621 116.154 119.950 -0.292 0.000 2.437 96 F HA 0.017 4.394 4.527 -0.250 0.000 0.288 96 F C 0.322 175.939 175.800 -0.305 0.000 1.085 96 F CA 0.950 58.741 58.000 -0.349 0.000 1.430 96 F CB 1.045 39.710 39.000 -0.558 0.000 1.120 96 F HN -0.618 7.606 8.300 0.205 0.199 0.556 97 L N -0.015 121.133 121.223 -0.125 0.000 2.416 97 L HA 0.096 4.397 4.340 -0.066 0.000 0.272 97 L C -1.748 175.113 176.870 -0.015 0.000 1.161 97 L CA -1.349 53.452 54.840 -0.065 0.000 0.845 97 L CB -0.830 41.221 42.059 -0.013 0.000 1.119 97 L HN -0.753 7.377 8.230 -0.168 0.000 0.464 98 P HA 0.106 4.508 4.420 -0.031 0.000 0.279 98 P C -0.569 176.720 177.300 -0.017 0.000 1.282 98 P CA -1.264 61.828 63.100 -0.013 0.000 0.788 98 P CB 1.111 32.804 31.700 -0.011 0.000 1.139 99 L N -1.671 119.529 121.223 -0.040 0.000 2.191 99 L HA -0.292 4.034 4.340 -0.022 0.000 0.212 99 L C 1.827 178.648 176.870 -0.083 0.000 1.103 99 L CA 2.484 57.298 54.840 -0.044 0.000 0.769 99 L CB -0.159 41.872 42.059 -0.045 0.000 0.908 99 L HN 0.064 8.268 8.230 -0.043 0.000 0.438 100 G N -2.804 105.901 108.800 -0.158 0.000 2.511 100 G HA2 -0.238 3.551 3.960 -0.285 0.000 0.216 100 G HA3 -0.238 3.407 3.960 -0.525 0.000 0.216 100 G C 0.059 174.735 174.900 -0.373 0.000 1.218 100 G CA 1.439 46.328 45.100 -0.352 0.000 0.788 100 G HN -0.202 7.982 8.290 -0.133 0.026 0.560 101 Y N 0.916 121.229 120.300 0.023 0.000 2.804 101 Y HA 0.034 4.607 4.550 0.038 0.000 0.330 101 Y C -0.861 175.062 175.900 0.039 0.000 1.092 101 Y CA -0.744 57.376 58.100 0.034 0.000 1.315 101 Y CB -1.671 36.812 38.460 0.038 0.000 1.188 101 Y HN -0.329 7.871 8.280 -0.133 0.000 0.512 102 R N 1.169 121.756 120.500 0.146 0.000 2.531 102 R HA 0.115 4.522 4.340 0.111 0.000 0.260 102 R C -0.694 175.691 176.300 0.142 0.000 1.144 102 R CA -0.958 55.212 56.100 0.117 0.000 1.171 102 R CB 2.277 32.621 30.300 0.073 0.000 1.199 102 R HN -0.382 7.957 8.270 0.115 0.000 0.594 103 I N -0.467 120.183 120.570 0.135 0.000 2.460 103 I HA 0.007 4.265 4.170 0.147 0.000 0.298 103 I C -0.976 175.208 176.117 0.111 0.000 0.989 103 I CA -0.446 60.940 61.300 0.144 0.000 1.173 103 I CB 1.224 39.336 38.000 0.186 0.000 1.338 103 I HN 0.046 8.328 8.210 0.120 0.000 0.456 104 D N 5.694 126.153 120.400 0.099 0.000 2.269 104 D HA 0.268 4.953 4.640 0.076 0.000 0.244 104 D C -0.911 175.438 176.300 0.081 0.000 0.992 104 D CA -0.888 53.160 54.000 0.080 0.000 0.894 104 D CB 2.501 43.341 40.800 0.067 0.000 1.248 104 D HN 0.134 8.566 8.370 0.103 0.000 0.468 105 I N -3.852 116.761 120.570 0.071 0.000 2.697 105 I HA 0.423 4.642 4.170 0.082 0.000 0.279 105 I C -1.857 174.294 176.117 0.056 0.000 1.171 105 I CA -2.922 58.421 61.300 0.072 0.000 1.135 105 I CB -0.582 37.462 38.000 0.074 0.000 1.445 105 I HN -0.161 8.087 8.210 0.063 0.000 0.541 106 P HA 0.048 4.488 4.420 0.032 0.000 0.258 106 P C 0.200 177.519 177.300 0.031 0.000 1.187 106 P CA -0.008 63.114 63.100 0.036 0.000 0.767 106 P CB 0.185 31.902 31.700 0.029 0.000 0.770 107 K N 0.000 120.416 120.400 0.026 0.000 0.000 107 K HA 0.000 4.336 4.320 0.027 0.000 0.000 107 K CA 0.000 56.300 56.287 0.021 0.000 0.000 107 K CB 0.000 32.511 32.500 0.018 0.000 0.000 107 K HN 0.000 8.265 8.250 0.026 0.000 0.000