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 1sym_1_A DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDEDGDGECD FQEFMAFVSM VTTACHEFFE HE 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 0 M HA 0.000 4.487 4.480 0.011 0.000 0.227 0 M C 0.000 176.303 176.300 0.005 0.000 1.140 0 M CA 0.000 55.305 55.300 0.009 0.000 0.988 0 M CB 0.000 32.604 32.600 0.007 0.000 1.302 1 S N 1.534 117.237 115.700 0.006 0.000 2.740 1 S HA 0.423 4.891 4.470 -0.003 0.000 0.300 1 S C -0.224 174.376 174.600 0.000 0.000 1.147 1 S CA -0.792 57.408 58.200 -0.000 0.000 0.871 1 S CB 2.934 66.133 63.200 -0.002 0.000 1.173 1 S HN -0.358 8.115 8.310 0.009 -0.157 0.510 2 E N 0.497 120.693 120.200 -0.007 0.000 2.030 2 E HA -0.056 4.293 4.350 -0.002 0.000 0.189 2 E C 2.261 178.858 176.600 -0.004 0.000 0.974 2 E CA 2.120 58.514 56.400 -0.009 0.000 0.807 2 E CB -0.374 29.311 29.700 -0.024 0.000 0.771 2 E HN 0.652 9.004 8.360 -0.013 0.000 0.451 3 L N 0.223 121.440 121.223 -0.010 0.000 2.131 3 L HA -0.245 4.091 4.340 -0.007 0.000 0.210 3 L C 1.930 178.805 176.870 0.008 0.000 1.092 3 L CA 2.512 57.349 54.840 -0.006 0.000 0.759 3 L CB -0.136 41.915 42.059 -0.012 0.000 0.903 3 L HN -0.193 8.027 8.230 -0.017 0.000 0.435 4 E N -1.188 119.018 120.200 0.010 0.000 2.005 4 E HA -0.362 4.001 4.350 0.021 0.000 0.191 4 E C 2.318 178.935 176.600 0.028 0.000 0.987 4 E CA 3.142 59.553 56.400 0.019 0.000 0.814 4 E CB -0.095 29.614 29.700 0.015 0.000 0.772 4 E HN -0.277 8.064 8.360 0.005 0.022 0.453 5 K N -0.835 119.580 120.400 0.026 0.000 2.113 5 K HA -0.298 4.046 4.320 0.039 0.000 0.208 5 K C 2.418 179.044 176.600 0.043 0.000 1.047 5 K CA 2.876 59.184 56.287 0.035 0.000 0.928 5 K CB -0.072 32.446 32.500 0.030 0.000 0.716 5 K HN -0.672 7.590 8.250 0.020 0.000 0.446 6 A N -1.450 121.392 122.820 0.036 0.000 1.843 6 A HA -0.055 4.296 4.320 0.052 0.000 0.213 6 A C 1.653 179.265 177.584 0.047 0.000 1.239 6 A CA 2.544 54.606 52.037 0.042 0.000 0.606 6 A CB -0.603 18.414 19.000 0.028 0.000 0.903 6 A HN -0.125 8.027 8.150 0.026 0.014 0.455 7 M N -0.324 119.296 119.600 0.034 0.000 2.088 7 M HA -0.402 4.097 4.480 0.032 0.000 0.256 7 M C 1.982 178.318 176.300 0.060 0.000 1.071 7 M CA 2.889 58.211 55.300 0.036 0.000 1.097 7 M CB -0.326 32.286 32.600 0.022 0.000 1.315 7 M HN -0.478 7.733 8.290 0.023 0.092 0.406 8 V N -2.262 117.686 119.914 0.057 0.000 2.469 8 V HA -0.466 3.700 4.120 0.076 0.000 0.251 8 V C 1.655 177.806 176.094 0.094 0.000 1.064 8 V CA 3.273 65.615 62.300 0.071 0.000 1.066 8 V CB -1.246 30.611 31.823 0.056 0.000 0.667 8 V HN -0.217 7.908 8.190 0.045 0.092 0.461 9 A N -1.501 121.373 122.820 0.090 0.000 1.933 9 A HA -0.250 4.136 4.320 0.110 0.000 0.218 9 A C 2.079 179.753 177.584 0.149 0.000 1.175 9 A CA 2.862 54.965 52.037 0.110 0.000 0.628 9 A CB -0.932 18.126 19.000 0.096 0.000 0.814 9 A HN -0.614 7.454 8.150 0.074 0.126 0.444 10 L N -0.758 120.553 121.223 0.145 0.000 1.989 10 L HA -0.412 4.064 4.340 0.228 0.000 0.211 10 L C 1.759 178.795 176.870 0.276 0.000 1.071 10 L CA 2.853 57.815 54.840 0.202 0.000 0.749 10 L CB -0.024 42.114 42.059 0.131 0.000 0.890 10 L HN -0.529 7.648 8.230 0.112 0.120 0.431 11 I N -3.550 117.153 120.570 0.223 0.000 2.399 11 I HA -0.596 3.752 4.170 0.297 0.000 0.254 11 I C 1.713 177.992 176.117 0.271 0.000 1.146 11 I CA 3.477 64.925 61.300 0.246 0.000 1.412 11 I CB -0.654 37.447 38.000 0.169 0.000 1.076 11 I HN -0.729 7.582 8.210 0.170 0.000 0.432 12 D N -0.852 119.689 120.400 0.236 0.000 2.103 12 D HA -0.243 4.549 4.640 0.254 0.000 0.199 12 D C 1.954 178.417 176.300 0.272 0.000 0.978 12 D CA 3.340 57.483 54.000 0.238 0.000 0.829 12 D CB 0.001 40.908 40.800 0.180 0.000 0.981 12 D HN -0.421 7.904 8.370 0.205 0.168 0.464 13 V N 0.310 120.401 119.914 0.295 0.000 2.282 13 V HA -0.486 3.830 4.120 0.327 0.000 0.249 13 V C 1.767 178.054 176.094 0.321 0.000 1.057 13 V CA 3.348 65.850 62.300 0.335 0.000 1.032 13 V CB -0.450 31.596 31.823 0.372 0.000 0.645 13 V HN -0.681 7.596 8.190 0.283 0.083 0.447 14 F N -0.863 119.122 119.950 0.058 0.000 2.134 14 F HA -0.397 3.936 4.527 -0.324 0.000 0.299 14 F C 2.255 178.071 175.800 0.026 0.000 1.097 14 F CA 3.629 61.558 58.000 -0.119 0.000 1.264 14 F CB -0.337 38.601 39.000 -0.103 0.000 1.001 14 F HN -0.746 7.840 8.300 0.477 0.000 0.479 15 H N -1.548 117.586 119.070 0.106 0.000 2.521 15 H HA -0.217 4.289 4.556 -0.083 0.000 0.286 15 H C 1.382 176.685 175.328 -0.043 0.000 1.034 15 H CA 2.212 58.257 56.048 -0.006 0.000 1.278 15 H CB -0.038 29.751 29.762 0.044 0.000 1.386 15 H HN -0.539 7.890 8.280 0.388 0.084 0.567 16 Q N -0.770 119.008 119.800 -0.037 0.000 2.205 16 Q HA -0.211 3.974 4.340 -0.258 0.000 0.193 16 Q C 1.917 177.840 176.000 -0.130 0.000 0.995 16 Q CA 2.053 57.781 55.803 -0.124 0.000 0.842 16 Q CB 0.290 29.027 28.738 -0.002 0.000 0.941 16 Q HN -0.267 7.892 8.270 0.115 0.180 0.515 17 Y N -0.869 119.358 120.300 -0.122 0.000 2.062 17 Y HA -0.430 4.055 4.550 -0.107 0.000 0.276 17 Y C 3.030 178.787 175.900 -0.238 0.000 1.189 17 Y CA 4.030 62.045 58.100 -0.141 0.000 1.130 17 Y CB -0.127 38.274 38.460 -0.098 0.000 0.959 17 Y HN -0.058 8.401 8.280 0.298 0.000 0.499 18 S N -1.792 113.783 115.700 -0.207 0.000 2.406 18 S HA -0.165 4.112 4.470 -0.321 0.000 0.228 18 S C 1.758 176.175 174.600 -0.304 0.000 1.020 18 S CA 2.692 60.662 58.200 -0.383 0.000 0.965 18 S CB -0.404 62.330 63.200 -0.775 0.000 0.798 18 S HN -0.562 7.623 8.310 -0.208 0.000 0.488 19 G N -0.347 108.281 108.800 -0.286 0.000 2.776 19 G HA2 -0.036 3.757 3.960 -0.277 0.000 0.209 19 G HA3 -0.036 3.859 3.960 -0.386 -0.167 0.209 19 G C -0.038 174.721 174.900 -0.236 0.000 1.145 19 G CA 0.309 45.232 45.100 -0.295 0.000 0.791 19 G HN -0.452 7.552 8.290 -0.266 0.126 0.530 20 R N -0.513 119.858 120.500 -0.215 0.000 2.082 20 R HA -0.211 4.018 4.340 -0.186 0.000 0.228 20 R C 0.573 176.787 176.300 -0.144 0.000 1.140 20 R CA 2.245 58.236 56.100 -0.182 0.000 0.920 20 R CB 0.048 30.240 30.300 -0.180 0.000 0.828 20 R HN -0.589 7.343 8.270 -0.218 0.207 0.430 21 E N -2.468 117.653 120.200 -0.131 0.000 2.869 21 E HA 0.011 4.307 4.350 -0.089 0.000 0.258 21 E C 0.910 177.446 176.600 -0.106 0.000 1.354 21 E CA 0.146 56.484 56.400 -0.103 0.000 1.065 21 E CB 0.901 30.549 29.700 -0.087 0.000 1.215 21 E HN -0.343 7.933 8.360 -0.139 0.000 0.659 22 G N -0.938 107.813 108.800 -0.081 0.000 2.480 22 G HA2 -0.226 3.693 3.960 -0.069 0.000 0.216 22 G HA3 -0.226 3.703 3.960 -0.052 0.000 0.216 22 G C -0.471 174.373 174.900 -0.093 0.000 1.200 22 G CA 0.880 45.937 45.100 -0.071 0.000 0.782 22 G HN 0.176 8.425 8.290 -0.068 0.000 0.554 23 D N -0.233 120.111 120.400 -0.093 0.000 2.563 23 D HA -0.269 4.332 4.640 -0.066 0.000 0.229 23 D C -0.927 175.225 176.300 -0.247 0.000 1.159 23 D CA 0.904 54.833 54.000 -0.119 0.000 0.869 23 D CB 0.474 41.212 40.800 -0.104 0.000 1.203 23 D HN -0.262 8.062 8.370 -0.077 0.000 0.478 24 K N -1.338 118.802 120.400 -0.434 0.000 2.665 24 K HA 0.242 4.275 4.320 -0.479 0.000 0.194 24 K C -1.336 174.531 176.600 -1.223 0.000 1.135 24 K CA -0.007 55.831 56.287 -0.749 0.000 1.089 24 K CB 1.320 33.401 32.500 -0.699 0.000 0.817 24 K HN 0.301 8.347 8.250 -0.340 0.000 0.506 25 H N -4.229 114.771 119.070 -0.116 0.000 3.334 25 H HA 0.253 4.791 4.556 -0.030 0.000 0.256 25 H C -1.716 173.604 175.328 -0.013 0.000 1.162 25 H CA -0.309 55.711 56.048 -0.047 0.000 1.030 25 H CB 1.285 31.051 29.762 0.006 0.000 2.151 25 H HN -0.120 7.962 8.280 -0.330 0.000 0.742 26 K N -2.073 118.248 120.400 -0.132 0.000 2.550 26 K HA 0.480 4.985 4.320 0.143 -0.099 0.252 26 K C -2.682 173.792 176.600 -0.210 0.000 0.943 26 K CA -1.536 54.728 56.287 -0.038 0.000 0.806 26 K CB 2.275 34.799 32.500 0.040 0.000 1.289 26 K HN -0.696 7.382 8.250 -0.287 0.000 0.435 27 L N 1.496 122.645 121.223 -0.124 0.000 2.751 27 L HA 0.225 4.419 4.340 -0.243 0.000 0.241 27 L C -0.667 176.185 176.870 -0.032 0.000 1.146 27 L CA -1.791 52.964 54.840 -0.142 0.000 0.879 27 L CB 2.805 44.840 42.059 -0.040 0.000 1.687 27 L HN 0.415 8.709 8.230 0.106 0.000 0.527 28 K N -2.259 118.132 120.400 -0.015 0.000 2.443 28 K HA 0.319 4.635 4.320 -0.006 0.000 0.252 28 K C 0.493 177.091 176.600 -0.002 0.000 0.933 28 K CA -1.405 54.878 56.287 -0.006 0.000 0.792 28 K CB 2.001 34.495 32.500 -0.009 0.000 1.185 28 K HN 0.004 8.247 8.250 -0.013 0.000 0.425 29 K N 4.143 124.533 120.400 -0.018 0.000 2.242 29 K HA -0.368 3.909 4.320 -0.073 0.000 0.206 29 K C 1.825 178.419 176.600 -0.010 0.000 1.045 29 K CA 2.978 59.242 56.287 -0.038 0.000 0.930 29 K CB -0.521 31.955 32.500 -0.040 0.000 0.726 29 K HN 0.072 8.311 8.250 -0.018 0.000 0.462 30 S N -0.988 114.714 115.700 0.003 0.000 2.388 30 S HA -0.173 4.307 4.470 0.016 0.000 0.223 30 S C 1.714 176.331 174.600 0.028 0.000 1.034 30 S CA 2.596 60.805 58.200 0.015 0.000 0.963 30 S CB -0.380 62.829 63.200 0.015 0.000 0.827 30 S HN -0.029 8.246 8.310 0.001 0.035 0.481 31 E N 2.160 122.379 120.200 0.032 0.000 2.347 31 E HA -0.193 4.201 4.350 0.073 0.000 0.196 31 E C 2.126 178.744 176.600 0.031 0.000 1.008 31 E CA 2.336 58.767 56.400 0.053 0.000 0.852 31 E CB -0.314 29.427 29.700 0.069 0.000 0.783 31 E HN -0.306 7.981 8.360 0.022 0.087 0.505 32 L N 0.822 122.073 121.223 0.047 0.000 2.071 32 L HA -0.150 4.288 4.340 0.165 0.000 0.201 32 L C 0.958 177.869 176.870 0.068 0.000 1.076 32 L CA 2.974 57.871 54.840 0.095 0.000 0.755 32 L CB -0.117 41.983 42.059 0.068 0.000 0.915 32 L HN 0.167 8.263 8.230 0.032 0.153 0.445 33 K N -0.945 119.482 120.400 0.044 0.000 2.103 33 K HA -0.458 3.904 4.320 0.071 0.000 0.207 33 K C 2.275 178.896 176.600 0.035 0.000 1.048 33 K CA 3.723 60.040 56.287 0.049 0.000 0.930 33 K CB -0.297 32.227 32.500 0.040 0.000 0.716 33 K HN -0.476 7.791 8.250 0.027 0.000 0.444 34 E N -1.892 118.325 120.200 0.028 0.000 2.107 34 E HA -0.226 4.139 4.350 0.025 0.000 0.191 34 E C 2.018 178.611 176.600 -0.012 0.000 0.982 34 E CA 2.808 59.222 56.400 0.023 0.000 0.809 34 E CB 0.062 29.791 29.700 0.049 0.000 0.756 34 E HN -0.364 8.000 8.360 0.031 0.014 0.459 35 L N -0.023 121.167 121.223 -0.056 0.000 2.079 35 L HA -0.255 3.877 4.340 -0.346 0.000 0.210 35 L C 2.432 179.274 176.870 -0.048 0.000 1.081 35 L CA 2.962 57.707 54.840 -0.158 0.000 0.752 35 L CB -0.663 41.345 42.059 -0.086 0.000 0.896 35 L HN -0.301 7.703 8.230 -0.022 0.213 0.433 36 I N -3.020 117.553 120.570 0.005 0.000 2.296 36 I HA -0.530 3.647 4.170 0.012 0.000 0.242 36 I C 1.351 177.459 176.117 -0.014 0.000 1.087 36 I CA 3.370 64.677 61.300 0.010 0.000 1.393 36 I CB -0.361 37.661 38.000 0.036 0.000 1.093 36 I HN -0.239 7.976 8.210 0.024 0.010 0.421 37 N N -1.750 116.945 118.700 -0.008 0.000 2.571 37 N HA -0.274 4.441 4.740 -0.043 0.000 0.189 37 N C 0.808 176.308 175.510 -0.017 0.000 1.154 37 N CA 2.405 55.443 53.050 -0.021 0.000 0.907 37 N CB 0.223 38.707 38.487 -0.006 0.000 0.977 37 N HN -0.260 8.124 8.380 0.007 0.000 0.449 38 N N -1.309 117.386 118.700 -0.008 0.000 2.724 38 N HA 0.002 4.745 4.740 0.005 0.000 0.226 38 N C 1.038 176.551 175.510 0.005 0.000 1.030 38 N CA 1.730 54.786 53.050 0.010 0.000 1.038 38 N CB 0.914 39.431 38.487 0.049 0.000 1.475 38 N HN -0.260 8.033 8.380 -0.011 0.081 0.472 39 E N -0.271 119.935 120.200 0.011 0.000 2.017 39 E HA -0.198 4.182 4.350 0.050 0.000 0.193 39 E C 1.339 177.941 176.600 0.003 0.000 0.997 39 E CA 1.939 58.356 56.400 0.028 0.000 0.804 39 E CB 0.061 29.783 29.700 0.035 0.000 0.757 39 E HN -0.484 7.870 8.360 -0.010 0.000 0.448 40 L N -1.975 119.250 121.223 0.003 0.000 1.883 40 L HA -0.153 4.225 4.340 0.063 0.000 0.221 40 L C 0.614 177.431 176.870 -0.088 0.000 1.122 40 L CA 0.948 55.789 54.840 0.001 0.000 1.006 40 L CB 0.451 42.520 42.059 0.016 0.000 0.960 40 L HN -0.703 7.528 8.230 0.003 0.000 0.533 41 S N -3.390 112.212 115.700 -0.163 0.000 3.371 41 S HA -0.290 4.045 4.470 -0.225 0.000 0.353 41 S C -1.078 173.477 174.600 -0.075 0.000 0.849 41 S CA 0.801 58.904 58.200 -0.161 0.000 1.356 41 S CB -0.092 63.058 63.200 -0.084 0.000 1.217 41 S HN -0.180 8.024 8.310 -0.176 0.000 0.559 42 H N 3.499 122.374 119.070 -0.325 0.000 1.754 42 H HA -0.036 4.480 4.556 -0.066 0.000 0.125 42 H C -0.964 174.304 175.328 -0.100 0.000 1.153 42 H CA 0.267 56.236 56.048 -0.132 0.000 0.855 42 H CB 0.822 30.593 29.762 0.015 0.000 0.500 42 H HN -0.377 7.635 8.280 -0.446 0.000 0.250 43 F N -1.053 118.980 119.950 0.139 0.000 2.676 43 F HA 0.160 4.692 4.527 0.010 0.000 0.300 43 F C -1.358 174.472 175.800 0.049 0.000 1.160 43 F CA -0.708 57.326 58.000 0.058 0.000 1.401 43 F CB -0.706 38.342 39.000 0.080 0.000 1.037 43 F HN -0.296 7.625 8.300 -0.633 0.000 0.522 44 L N 0.682 121.780 121.223 -0.209 0.000 2.290 44 L HA -0.068 4.259 4.340 -0.022 0.000 0.284 44 L C -0.575 176.287 176.870 -0.013 0.000 1.078 44 L CA 0.006 54.781 54.840 -0.108 0.000 0.815 44 L CB 0.003 41.955 42.059 -0.179 0.000 1.162 44 L HN -0.495 7.458 8.230 -0.272 0.113 0.435 45 E N 4.119 124.332 120.200 0.022 0.000 3.555 45 E HA 0.068 4.422 4.350 0.006 0.000 0.187 45 E C 0.535 177.137 176.600 0.004 0.000 1.267 45 E CA 0.352 56.761 56.400 0.014 0.000 1.353 45 E CB 1.357 31.073 29.700 0.025 0.000 2.031 45 E HN 0.281 8.666 8.360 0.043 0.000 0.522 46 E N -1.182 119.020 120.200 0.003 0.000 2.413 46 E HA 0.107 4.451 4.350 -0.010 0.000 0.203 46 E C 0.551 177.143 176.600 -0.012 0.000 0.957 46 E CA 0.069 56.464 56.400 -0.009 0.000 0.950 46 E CB 1.195 30.886 29.700 -0.016 0.000 0.957 46 E HN 0.085 8.451 8.360 0.010 0.000 0.497 47 I N -0.188 120.382 120.570 -0.001 0.000 7.686 47 I HA -0.432 3.752 4.170 0.024 0.000 0.126 47 I C -0.946 175.150 176.117 -0.035 0.000 1.840 47 I CA 0.171 61.470 61.300 -0.001 0.000 2.048 47 I CB -1.205 36.793 38.000 -0.003 0.000 3.688 47 I HN -0.335 7.883 8.210 0.013 0.000 0.172 48 K N 3.047 123.410 120.400 -0.061 0.000 2.155 48 K HA -0.281 3.968 4.320 -0.119 0.000 0.203 48 K C 1.139 177.651 176.600 -0.147 0.000 1.052 48 K CA 1.883 58.086 56.287 -0.140 0.000 0.948 48 K CB 0.365 32.707 32.500 -0.263 0.000 0.728 48 K HN 0.271 8.498 8.250 -0.039 0.000 0.448 49 E N 0.858 120.998 120.200 -0.100 0.000 2.261 49 E HA 0.071 4.357 4.350 -0.108 0.000 0.308 49 E C -0.664 175.905 176.600 -0.051 0.000 1.400 49 E CA -1.140 55.214 56.400 -0.078 0.000 1.542 49 E CB -1.722 27.957 29.700 -0.035 0.000 1.369 49 E HN -0.518 7.805 8.360 -0.062 0.000 0.493 50 Q N 1.792 121.559 119.800 -0.055 0.000 2.308 50 Q HA -0.372 3.951 4.340 -0.029 0.000 0.209 50 Q C 1.745 177.724 176.000 -0.035 0.000 0.985 50 Q CA 3.328 59.108 55.803 -0.038 0.000 0.881 50 Q CB 0.003 28.718 28.738 -0.037 0.000 0.917 50 Q HN -0.144 8.014 8.270 -0.071 0.069 0.443 51 E N -1.515 118.659 120.200 -0.043 0.000 2.122 51 E HA -0.226 4.104 4.350 -0.034 0.000 0.190 51 E C 2.039 178.610 176.600 -0.049 0.000 0.977 51 E CA 2.730 59.105 56.400 -0.041 0.000 0.820 51 E CB -0.054 29.620 29.700 -0.043 0.000 0.770 51 E HN -0.029 8.251 8.360 -0.052 0.049 0.462 52 V N 0.305 120.188 119.914 -0.052 0.000 2.270 52 V HA -0.383 3.681 4.120 -0.093 0.000 0.245 52 V C 1.756 177.807 176.094 -0.070 0.000 1.043 52 V CA 4.147 66.405 62.300 -0.070 0.000 1.014 52 V CB -0.284 31.508 31.823 -0.052 0.000 0.645 52 V HN -0.697 7.487 8.190 -0.048 -0.023 0.447 53 V N -1.709 118.183 119.914 -0.038 0.000 2.548 53 V HA -0.370 3.737 4.120 -0.022 0.000 0.249 53 V C 1.708 177.796 176.094 -0.009 0.000 1.055 53 V CA 3.465 65.754 62.300 -0.019 0.000 1.065 53 V CB -0.530 31.291 31.823 -0.003 0.000 0.681 53 V HN -0.254 7.919 8.190 -0.029 0.000 0.462 54 D N -1.801 118.590 120.400 -0.015 0.000 2.317 54 D HA -0.124 4.521 4.640 0.009 0.000 0.211 54 D C 1.939 178.237 176.300 -0.002 0.000 0.966 54 D CA 2.549 56.547 54.000 -0.003 0.000 0.876 54 D CB 0.205 40.999 40.800 -0.009 0.000 0.927 54 D HN -0.406 7.833 8.370 -0.024 0.116 0.519 55 K N 0.113 120.496 120.400 -0.028 0.000 2.067 55 K HA -0.140 4.173 4.320 -0.012 0.000 0.203 55 K C 1.744 178.330 176.600 -0.023 0.000 1.048 55 K CA 2.749 59.013 56.287 -0.037 0.000 0.954 55 K CB 0.261 32.711 32.500 -0.083 0.000 0.737 55 K HN -0.317 7.672 8.250 -0.044 0.234 0.444 56 V N -3.325 116.537 119.914 -0.087 0.000 2.488 56 V HA -0.177 3.970 4.120 0.044 0.000 0.246 56 V C 2.008 178.283 176.094 0.301 0.000 1.046 56 V CA 3.360 65.666 62.300 0.010 0.000 1.053 56 V CB -0.526 31.075 31.823 -0.369 0.000 0.679 56 V HN -0.400 7.717 8.190 -0.122 0.000 0.458 57 M N 0.024 119.706 119.600 0.138 0.000 2.394 57 M HA -0.401 4.166 4.480 0.146 0.000 0.264 57 M C 1.320 177.680 176.300 0.099 0.000 1.073 57 M CA 3.969 59.340 55.300 0.118 0.000 1.111 57 M CB -0.352 32.286 32.600 0.063 0.000 1.401 57 M HN -0.065 8.161 8.290 0.063 0.101 0.448 58 E N -0.323 119.930 120.200 0.088 0.000 2.016 58 E HA -0.350 4.031 4.350 0.052 0.000 0.190 58 E C 2.156 178.809 176.600 0.089 0.000 0.985 58 E CA 3.236 59.677 56.400 0.068 0.000 0.802 58 E CB 0.037 29.765 29.700 0.047 0.000 0.762 58 E HN -0.458 7.730 8.360 0.080 0.220 0.448 59 T N 1.654 116.288 114.554 0.135 0.000 2.881 59 T HA -0.274 4.327 4.350 0.093 -0.195 0.270 59 T C 2.060 176.820 174.700 0.099 0.000 1.068 59 T CA 4.086 66.268 62.100 0.137 0.000 1.131 59 T CB -0.503 68.508 68.868 0.239 0.000 0.871 59 T HN -0.495 7.838 8.240 0.156 0.000 0.479 60 L N 1.405 122.703 121.223 0.125 0.000 2.005 60 L HA -0.342 3.993 4.340 -0.009 0.000 0.207 60 L C 1.648 178.541 176.870 0.037 0.000 1.072 60 L CA 3.197 58.071 54.840 0.056 0.000 0.744 60 L CB 0.058 42.174 42.059 0.094 0.000 0.895 60 L HN -0.310 7.914 8.230 0.189 0.120 0.433 61 D N -4.719 115.709 120.400 0.047 0.000 2.349 61 D HA -0.138 4.517 4.640 0.025 0.000 0.224 61 D C 0.930 177.247 176.300 0.028 0.000 1.029 61 D CA 2.166 56.185 54.000 0.032 0.000 0.879 61 D CB 0.311 41.130 40.800 0.031 0.000 0.906 61 D HN -0.458 7.950 8.370 0.063 0.000 0.528 62 E N -1.545 118.675 120.200 0.034 0.000 2.076 62 E HA -0.169 4.197 4.350 0.026 0.000 0.190 62 E C 0.387 177.000 176.600 0.021 0.000 0.979 62 E CA 2.256 58.673 56.400 0.029 0.000 0.807 62 E CB 0.597 30.320 29.700 0.039 0.000 0.761 62 E HN -0.281 7.983 8.360 0.044 0.123 0.454 63 D N -2.689 117.721 120.400 0.017 0.000 2.355 63 D HA 0.041 4.688 4.640 0.012 0.000 0.233 63 D C 1.300 177.604 176.300 0.006 0.000 0.997 63 D CA 0.248 54.254 54.000 0.010 0.000 0.920 63 D CB 0.342 41.144 40.800 0.003 0.000 1.063 63 D HN -0.700 7.682 8.370 0.019 0.000 0.465 64 G N 0.716 109.518 108.800 0.003 0.000 2.380 64 G HA2 -0.358 3.603 3.960 0.001 0.000 0.298 64 G HA3 -0.358 3.606 3.960 0.007 0.000 0.298 64 G C -0.824 174.078 174.900 0.003 0.000 0.989 64 G CA 1.336 46.438 45.100 0.003 0.000 0.836 64 G HN -0.124 8.165 8.290 -0.000 0.000 0.511 65 D N -3.095 117.305 120.400 0.001 0.000 2.460 65 D HA 0.134 4.775 4.640 0.002 0.000 0.263 65 D C -0.639 175.662 176.300 0.001 0.000 1.209 65 D CA 0.019 54.021 54.000 0.002 0.000 0.818 65 D CB 0.759 41.561 40.800 0.004 0.000 1.239 65 D HN -0.437 7.885 8.370 -0.001 0.048 0.530 66 G N -1.132 107.668 108.800 -0.001 0.000 3.107 66 G HA2 0.220 4.182 3.960 0.004 0.000 0.232 66 G HA3 0.220 4.181 3.960 0.002 0.000 0.232 66 G C -2.585 172.313 174.900 -0.002 0.000 1.339 66 G CA -0.908 44.192 45.100 0.001 0.000 1.033 66 G HN -0.554 7.734 8.290 -0.004 0.000 0.567 67 E N -1.912 118.291 120.200 0.005 0.000 2.299 67 E HA 0.193 4.584 4.350 0.001 -0.040 0.265 67 E C -1.131 175.482 176.600 0.021 0.000 0.911 67 E CA -1.214 55.191 56.400 0.010 0.000 0.789 67 E CB 3.311 33.021 29.700 0.016 0.000 1.246 67 E HN 0.126 8.492 8.360 0.011 0.000 0.427 68 C N 1.189 120.513 119.300 0.040 0.000 2.325 68 C HA 0.370 4.837 4.460 0.012 0.000 0.370 68 C C -0.271 174.835 174.990 0.194 0.000 1.217 68 C CA -1.330 57.727 59.018 0.065 0.000 2.254 68 C CB 2.315 30.084 27.740 0.048 0.000 2.282 68 C HN 0.297 8.407 8.230 0.039 0.143 0.564 69 D N -0.664 119.863 120.400 0.212 0.000 2.560 69 D HA 0.161 5.045 4.640 0.407 0.000 0.277 69 D C 1.205 177.765 176.300 0.434 0.000 1.194 69 D CA -0.631 53.575 54.000 0.342 0.000 1.092 69 D CB 1.671 42.602 40.800 0.219 0.000 1.169 69 D HN 0.023 8.464 8.370 0.117 0.000 0.607 70 F N -1.951 118.110 119.950 0.186 0.000 2.446 70 F HA 0.089 3.804 4.527 -1.353 0.000 0.292 70 F C 0.653 176.397 175.800 -0.093 0.000 1.096 70 F CA 1.870 59.693 58.000 -0.294 0.000 1.438 70 F CB 0.329 39.301 39.000 -0.047 0.000 1.107 70 F HN 0.256 9.008 8.300 0.754 0.000 0.546 71 Q N -0.400 118.622 119.800 -1.296 0.000 2.331 71 Q HA -0.199 3.636 4.340 -0.841 0.000 0.203 71 Q C 1.850 177.649 176.000 -0.335 0.000 0.944 71 Q CA 3.240 58.485 55.803 -0.930 0.000 0.892 71 Q CB -0.949 27.234 28.738 -0.925 0.000 0.983 71 Q HN 0.069 7.556 8.270 -1.306 0.000 0.482 72 E N -0.360 119.737 120.200 -0.171 0.000 2.033 72 E HA -0.168 4.239 4.350 0.096 0.000 0.189 72 E C 1.839 178.493 176.600 0.091 0.000 0.979 72 E CA 2.925 59.339 56.400 0.022 0.000 0.802 72 E CB -0.291 29.407 29.700 -0.003 0.000 0.763 72 E HN 0.266 8.481 8.360 -0.192 0.030 0.449 73 F N -0.297 119.574 119.950 -0.132 0.000 2.408 73 F HA -0.189 4.311 4.527 -0.046 0.000 0.300 73 F C 1.362 177.120 175.800 -0.071 0.000 1.090 73 F CA 2.467 60.416 58.000 -0.085 0.000 1.427 73 F CB -0.067 38.904 39.000 -0.048 0.000 1.070 73 F HN -0.666 7.748 8.300 0.190 0.000 0.549 74 M N -0.144 119.161 119.600 -0.492 0.000 2.134 74 M HA -0.310 3.574 4.480 -0.992 0.000 0.262 74 M C 1.673 177.781 176.300 -0.320 0.000 1.076 74 M CA 3.018 57.969 55.300 -0.583 0.000 1.143 74 M CB -0.220 32.192 32.600 -0.313 0.000 1.346 74 M HN -0.622 7.414 8.290 -0.177 0.148 0.421 75 A N -1.635 121.088 122.820 -0.162 0.000 2.119 75 A HA -0.145 4.091 4.320 -0.139 0.000 0.217 75 A C 2.178 179.701 177.584 -0.100 0.000 1.153 75 A CA 2.441 54.411 52.037 -0.112 0.000 0.692 75 A CB -0.949 18.006 19.000 -0.075 0.000 0.799 75 A HN -0.262 7.804 8.150 -0.140 0.000 0.458 76 F N -1.793 118.037 119.950 -0.200 0.000 2.270 76 F HA -0.272 4.199 4.527 -0.092 0.000 0.295 76 F C 1.444 177.148 175.800 -0.160 0.000 1.087 76 F CA 3.963 61.881 58.000 -0.138 0.000 1.365 76 F CB 0.512 39.458 39.000 -0.090 0.000 1.056 76 F HN -0.247 7.992 8.300 0.139 0.145 0.506 77 V N -1.832 118.019 119.914 -0.104 0.000 2.667 77 V HA -0.481 3.610 4.120 -0.048 0.000 0.252 77 V C 1.642 177.680 176.094 -0.093 0.000 1.065 77 V CA 3.013 65.230 62.300 -0.139 0.000 1.083 77 V CB -0.930 30.690 31.823 -0.337 0.000 0.692 77 V HN -0.471 7.580 8.190 -0.232 0.000 0.468 78 S N 0.638 116.264 115.700 -0.123 0.000 2.377 78 S HA -0.244 4.189 4.470 -0.063 0.000 0.223 78 S C 1.761 176.320 174.600 -0.069 0.000 1.030 78 S CA 3.711 61.858 58.200 -0.088 0.000 0.970 78 S CB -0.083 63.052 63.200 -0.107 0.000 0.830 78 S HN -0.697 7.492 8.310 -0.161 0.025 0.473 79 M N -0.072 119.464 119.600 -0.108 0.000 2.108 79 M HA -0.292 4.136 4.480 -0.087 0.000 0.261 79 M C 2.689 178.962 176.300 -0.044 0.000 1.066 79 M CA 3.428 58.664 55.300 -0.107 0.000 1.107 79 M CB -0.149 32.324 32.600 -0.212 0.000 1.356 79 M HN -0.766 7.438 8.290 -0.144 0.000 0.406 80 V N -4.967 114.932 119.914 -0.025 0.000 2.358 80 V HA -0.262 3.876 4.120 0.030 0.000 0.246 80 V C 2.335 178.514 176.094 0.141 0.000 1.047 80 V CA 3.353 65.678 62.300 0.042 0.000 1.035 80 V CB -1.290 30.558 31.823 0.041 0.000 0.658 80 V HN -0.558 7.600 8.190 -0.052 0.000 0.452 81 T N 3.030 117.676 114.554 0.154 0.000 3.098 81 T HA -0.140 4.569 4.350 0.598 0.000 0.266 81 T C 0.508 175.301 174.700 0.154 0.000 1.145 81 T CA 3.584 65.853 62.100 0.281 0.000 1.092 81 T CB -0.547 68.427 68.868 0.177 0.000 0.908 81 T HN -0.211 8.078 8.240 0.082 0.000 0.526 82 T N -2.683 111.932 114.554 0.102 0.000 3.040 82 T HA 0.170 4.574 4.350 0.089 0.000 0.266 82 T C -0.242 174.553 174.700 0.159 0.000 1.005 82 T CA -1.131 61.021 62.100 0.087 0.000 0.906 82 T CB 0.608 69.472 68.868 -0.007 0.000 1.082 82 T HN -0.660 7.427 8.240 0.080 0.201 0.531 83 A N 1.864 124.765 122.820 0.136 0.000 1.835 83 A HA -0.151 4.207 4.320 0.064 0.000 0.215 83 A C 0.802 178.459 177.584 0.120 0.000 1.199 83 A CA 2.265 54.361 52.037 0.098 0.000 0.615 83 A CB -0.483 18.556 19.000 0.065 0.000 0.838 83 A HN -0.432 7.661 8.150 0.138 0.140 0.444 84 C N -2.499 116.892 119.300 0.152 0.000 2.538 84 C HA -0.247 4.328 4.460 0.046 -0.087 0.408 84 C C 0.767 175.776 174.990 0.032 0.000 1.421 84 C CA 0.886 59.963 59.018 0.098 0.000 1.642 84 C CB -0.475 27.369 27.740 0.174 0.000 2.553 84 C HN 0.053 8.405 8.230 0.204 0.000 0.604 85 H N 5.270 124.203 119.070 -0.228 0.000 2.326 85 H HA -0.254 4.061 4.556 -0.402 0.000 0.301 85 H C 0.366 175.026 175.328 -1.113 0.000 1.081 85 H CA 1.725 57.477 56.048 -0.493 0.000 1.334 85 H CB 0.714 30.289 29.762 -0.312 0.000 1.385 85 H HN 0.176 8.465 8.280 0.015 0.000 0.504 86 E N 0.494 120.348 120.200 -0.576 0.000 2.029 86 E HA -0.142 3.694 4.350 -0.857 0.000 0.276 86 E C -0.569 175.654 176.600 -0.628 0.000 1.163 86 E CA 0.050 56.059 56.400 -0.652 0.000 0.909 86 E CB -1.190 28.353 29.700 -0.262 0.000 1.046 86 E HN 0.055 8.257 8.360 -0.263 0.000 0.406 87 F N 1.666 121.325 119.950 -0.485 0.000 2.784 87 F HA 0.253 4.527 4.527 -0.422 0.000 0.323 87 F C -0.768 174.775 175.800 -0.428 0.000 1.085 87 F CA -1.397 56.246 58.000 -0.594 0.000 1.196 87 F CB 0.350 38.852 39.000 -0.830 0.000 1.053 87 F HN -0.220 6.889 8.300 -1.986 0.000 0.578 88 F N -1.517 118.543 119.950 0.183 0.000 2.688 88 F HA 0.248 4.717 4.527 -0.097 0.000 0.310 88 F C -0.983 174.724 175.800 -0.155 0.000 1.098 88 F CA -2.851 55.148 58.000 -0.002 0.000 1.228 88 F CB 0.760 39.815 39.000 0.093 0.000 1.042 88 F HN -0.489 7.649 8.300 -0.270 0.000 0.557 89 E N 1.000 121.188 120.200 -0.020 0.000 2.255 89 E HA 0.121 4.465 4.350 -0.009 0.000 0.245 89 E C -1.042 175.590 176.600 0.052 0.000 0.909 89 E CA -0.577 55.813 56.400 -0.017 0.000 0.747 89 E CB 0.325 30.011 29.700 -0.024 0.000 1.215 89 E HN -0.348 7.909 8.360 -0.080 0.055 0.424 90 H N 2.069 121.163 119.070 0.039 0.000 2.360 90 H HA 0.406 4.974 4.556 0.021 0.000 0.233 90 H C -0.578 174.760 175.328 0.017 0.000 1.473 90 H CA -2.055 54.010 56.048 0.028 0.000 1.352 90 H CB -1.272 28.513 29.762 0.039 0.000 1.493 90 H HN 0.410 8.739 8.280 0.082 0.000 0.533 91 E N 0.000 120.306 120.200 0.177 0.000 2.725 91 E HA 0.000 4.382 4.350 0.053 0.000 0.291 91 E CA 0.000 56.444 56.400 0.074 0.000 0.976 91 E CB 0.000 29.740 29.700 0.066 0.000 0.812 91 E HN 0.000 8.448 8.360 0.147 0.000 0.440