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_B 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 1.533 117.237 115.700 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 -0.793 57.407 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 -0.357 8.115 8.310 0.009 -0.157 0.510 2 E N 0.500 120.695 120.200 -0.007 0.000 2.030 2 E HA -0.056 4.293 4.350 -0.002 0.000 0.189 2 E C 2.262 178.859 176.600 -0.004 0.000 0.974 2 E CA 2.120 58.515 56.400 -0.009 0.000 0.807 2 E CB -0.375 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 0.227 121.443 121.223 -0.010 0.000 2.131 3 L HA -0.245 4.090 4.340 -0.007 0.000 0.210 3 L C 1.932 178.807 176.870 0.008 0.000 1.092 3 L CA 2.515 57.352 54.840 -0.006 0.000 0.759 3 L CB -0.137 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 -1.189 119.017 120.200 0.010 0.000 2.005 4 E HA -0.362 4.001 4.350 0.021 0.000 0.191 4 E C 2.320 178.937 176.600 0.028 0.000 0.987 4 E CA 3.144 59.555 56.400 0.019 0.000 0.814 4 E CB -0.095 29.615 29.700 0.016 0.000 0.772 4 E HN -0.276 8.065 8.360 0.005 0.022 0.453 5 K N -0.836 119.580 120.400 0.026 0.000 2.113 5 K HA -0.297 4.046 4.320 0.039 0.000 0.208 5 K C 2.420 179.046 176.600 0.043 0.000 1.047 5 K CA 2.876 59.184 56.287 0.035 0.000 0.928 5 K CB -0.071 32.447 32.500 0.030 0.000 0.716 5 K HN -0.671 7.590 8.250 0.020 0.000 0.446 6 A N -1.441 121.401 122.820 0.036 0.000 1.843 6 A HA -0.056 4.296 4.320 0.052 0.000 0.213 6 A C 1.651 179.264 177.584 0.047 0.000 1.239 6 A CA 2.544 54.606 52.037 0.042 0.000 0.606 6 A CB -0.606 18.410 19.000 0.028 0.000 0.903 6 A HN -0.123 8.029 8.150 0.026 0.013 0.455 7 M N -0.320 119.300 119.600 0.034 0.000 2.088 7 M HA -0.403 4.096 4.480 0.032 0.000 0.256 7 M C 1.983 178.319 176.300 0.060 0.000 1.071 7 M CA 2.893 58.215 55.300 0.036 0.000 1.097 7 M CB -0.327 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 -2.269 117.680 119.914 0.057 0.000 2.469 8 V HA -0.467 3.699 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 65.616 62.300 0.071 0.000 1.066 8 V CB -1.247 30.610 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 -1.505 121.370 122.820 0.090 0.000 1.933 9 A HA -0.250 4.137 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 -0.931 18.127 19.000 0.096 0.000 0.814 9 A HN -0.615 7.453 8.150 0.074 0.126 0.444 10 L N -0.754 120.556 121.223 0.145 0.000 1.989 10 L HA -0.413 4.064 4.340 0.228 0.000 0.211 10 L C 1.760 178.796 176.870 0.276 0.000 1.071 10 L CA 2.856 57.817 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 -0.530 7.647 8.230 0.112 0.120 0.431 11 I N -3.554 117.150 120.570 0.223 0.000 2.399 11 I HA -0.596 3.752 4.170 0.296 0.000 0.254 11 I C 1.716 177.996 176.117 0.270 0.000 1.146 11 I CA 3.477 64.925 61.300 0.246 0.000 1.412 11 I CB -0.655 37.446 38.000 0.168 0.000 1.076 11 I HN -0.729 7.583 8.210 0.169 0.000 0.432 12 D N -0.862 119.679 120.400 0.235 0.000 2.103 12 D HA -0.243 4.549 4.640 0.254 0.000 0.199 12 D C 1.953 178.416 176.300 0.272 0.000 0.978 12 D CA 3.338 57.481 54.000 0.238 0.000 0.829 12 D CB 0.003 40.910 40.800 0.180 0.000 0.981 12 D HN -0.418 7.906 8.370 0.205 0.168 0.464 13 V N 0.313 120.404 119.914 0.295 0.000 2.282 13 V HA -0.487 3.829 4.120 0.326 0.000 0.249 13 V C 1.767 178.053 176.094 0.321 0.000 1.057 13 V CA 3.349 65.850 62.300 0.335 0.000 1.032 13 V CB -0.451 31.595 31.823 0.372 0.000 0.645 13 V HN -0.674 7.602 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 3.937 4.527 -0.322 0.000 0.299 14 F C 2.255 178.071 175.800 0.026 0.000 1.097 14 F CA 3.632 61.561 58.000 -0.118 0.000 1.264 14 F CB -0.338 38.600 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 -1.554 117.579 119.070 0.106 0.000 2.521 15 H HA -0.218 4.289 4.556 -0.083 0.000 0.286 15 H C 1.381 176.684 175.328 -0.043 0.000 1.034 15 H CA 2.217 58.261 56.048 -0.006 0.000 1.278 15 H CB -0.039 29.750 29.762 0.044 0.000 1.386 15 H HN -0.539 7.890 8.280 0.387 0.084 0.567 16 Q N -0.777 119.001 119.800 -0.037 0.000 2.205 16 Q HA -0.211 3.974 4.340 -0.259 0.000 0.193 16 Q C 1.918 177.840 176.000 -0.130 0.000 0.995 16 Q CA 2.053 57.782 55.803 -0.124 0.000 0.842 16 Q CB 0.292 29.029 28.738 -0.002 0.000 0.941 16 Q HN -0.265 7.894 8.270 0.115 0.180 0.515 17 Y N -0.864 119.363 120.300 -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 -0.237 0.000 1.189 17 Y CA 4.034 62.049 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 -0.060 8.398 8.280 0.297 0.000 0.499 18 S N -1.785 113.792 115.700 -0.206 0.000 2.406 18 S HA -0.167 4.111 4.470 -0.321 0.000 0.228 18 S C 1.761 176.179 174.600 -0.303 0.000 1.020 18 S CA 2.703 60.673 58.200 -0.383 0.000 0.965 18 S CB -0.404 62.332 63.200 -0.773 0.000 0.798 18 S HN -0.563 7.623 8.310 -0.208 0.000 0.488 19 G N -0.362 108.267 108.800 -0.286 0.000 2.776 19 G HA2 -0.037 3.757 3.960 -0.277 0.000 0.209 19 G HA3 -0.037 3.858 3.960 -0.386 -0.167 0.209 19 G C -0.038 174.720 174.900 -0.236 0.000 1.145 19 G CA 0.308 45.231 45.100 -0.295 0.000 0.791 19 G HN -0.450 7.478 8.290 -0.266 0.203 0.530 20 R N -0.514 119.858 120.500 -0.215 0.000 2.082 20 R HA -0.211 4.017 4.340 -0.185 0.000 0.228 20 R C 0.575 176.789 176.300 -0.144 0.000 1.140 20 R CA 2.245 58.236 56.100 -0.181 0.000 0.920 20 R CB 0.047 30.239 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 -2.466 117.656 120.200 -0.131 0.000 2.855 21 E HA 0.010 4.306 4.350 -0.089 0.000 0.259 21 E C 0.914 177.450 176.600 -0.106 0.000 1.390 21 E CA 0.150 56.488 56.400 -0.103 0.000 1.069 21 E CB 0.898 30.546 29.700 -0.087 0.000 1.172 21 E HN -0.342 7.934 8.360 -0.139 0.000 0.668 22 G N -0.944 107.808 108.800 -0.081 0.000 2.480 22 G HA2 -0.226 3.693 3.960 -0.068 0.000 0.216 22 G HA3 -0.226 3.703 3.960 -0.051 0.000 0.216 22 G C -0.472 174.372 174.900 -0.093 0.000 1.200 22 G CA 0.879 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 -0.236 120.108 120.400 -0.093 0.000 2.563 23 D HA -0.269 4.332 4.640 -0.066 0.000 0.229 23 D C -0.925 175.228 176.300 -0.246 0.000 1.159 23 D CA 0.905 54.834 54.000 -0.119 0.000 0.869 23 D CB 0.473 41.211 40.800 -0.104 0.000 1.203 23 D HN -0.262 8.063 8.370 -0.076 0.000 0.478 24 K N -1.330 118.810 120.400 -0.433 0.000 2.665 24 K HA 0.242 4.275 4.320 -0.479 0.000 0.194 24 K C -1.331 174.535 176.600 -1.223 0.000 1.135 24 K CA -0.008 55.829 56.287 -0.750 0.000 1.089 24 K CB 1.323 33.404 32.500 -0.698 0.000 0.817 24 K HN 0.301 8.348 8.250 -0.339 0.000 0.506 25 H N -4.237 114.763 119.070 -0.116 0.000 3.334 25 H HA 0.253 4.791 4.556 -0.030 0.000 0.256 25 H C -1.714 173.606 175.328 -0.014 0.000 1.162 25 H CA -0.310 55.710 56.048 -0.047 0.000 1.030 25 H CB 1.287 31.052 29.762 0.006 0.000 2.151 25 H HN -0.120 7.962 8.280 -0.329 0.000 0.742 26 K N -2.074 118.246 120.400 -0.133 0.000 2.550 26 K HA 0.481 4.985 4.320 0.142 -0.099 0.252 26 K C -2.682 173.791 176.600 -0.211 0.000 0.943 26 K CA -1.538 54.726 56.287 -0.039 0.000 0.806 26 K CB 2.283 34.807 32.500 0.040 0.000 1.289 26 K HN -0.695 7.382 8.250 -0.288 0.000 0.435 27 L N 1.485 122.633 121.223 -0.125 0.000 2.751 27 L HA 0.225 4.419 4.340 -0.243 0.000 0.241 27 L C -0.667 176.184 176.870 -0.032 0.000 1.146 27 L CA -1.794 52.961 54.840 -0.142 0.000 0.879 27 L CB 2.810 44.845 42.059 -0.041 0.000 1.687 27 L HN 0.414 8.707 8.230 0.105 0.000 0.527 28 K N -2.257 118.134 120.400 -0.015 0.000 2.443 28 K HA 0.319 4.635 4.320 -0.006 0.000 0.252 28 K C 0.492 177.090 176.600 -0.002 0.000 0.933 28 K CA -1.406 54.877 56.287 -0.006 0.000 0.792 28 K CB 2.001 34.496 32.500 -0.009 0.000 1.185 28 K HN 0.005 8.247 8.250 -0.013 0.000 0.425 29 K N 4.139 124.528 120.400 -0.018 0.000 2.189 29 K HA -0.367 3.909 4.320 -0.072 0.000 0.207 29 K C 1.826 178.420 176.600 -0.010 0.000 1.046 29 K CA 2.979 59.243 56.287 -0.038 0.000 0.928 29 K CB -0.520 31.956 32.500 -0.040 0.000 0.720 29 K HN 0.073 8.312 8.250 -0.018 0.000 0.458 30 S N -0.988 114.713 115.700 0.003 0.000 2.388 30 S HA -0.172 4.307 4.470 0.016 0.000 0.223 30 S C 1.716 176.333 174.600 0.028 0.000 1.034 30 S CA 2.594 60.804 58.200 0.015 0.000 0.963 30 S CB -0.380 62.830 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 2.166 122.386 120.200 0.032 0.000 2.347 31 E HA -0.194 4.200 4.350 0.073 0.000 0.196 31 E C 2.129 178.748 176.600 0.031 0.000 1.008 31 E CA 2.343 58.774 56.400 0.052 0.000 0.852 31 E CB -0.313 29.428 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 0.818 122.069 121.223 0.047 0.000 2.071 32 L HA -0.151 4.288 4.340 0.165 0.000 0.201 32 L C 0.959 177.870 176.870 0.068 0.000 1.076 32 L CA 2.978 57.875 54.840 0.096 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 0.154 0.445 33 K N -0.950 119.477 120.400 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 -0.475 7.792 8.250 0.027 0.000 0.444 34 E N -1.888 118.328 120.200 0.028 0.000 2.107 34 E HA -0.226 4.139 4.350 0.024 0.000 0.191 34 E C 2.019 178.612 176.600 -0.012 0.000 0.982 34 E CA 2.813 59.227 56.400 0.023 0.000 0.809 34 E CB 0.063 29.792 29.700 0.048 0.000 0.756 34 E HN -0.361 8.003 8.360 0.030 0.014 0.459 35 L N -0.024 121.165 121.223 -0.055 0.000 2.079 35 L HA -0.255 3.878 4.340 -0.345 0.000 0.210 35 L C 2.435 179.277 176.870 -0.047 0.000 1.081 35 L CA 2.962 57.708 54.840 -0.157 0.000 0.752 35 L CB -0.662 41.347 42.059 -0.084 0.000 0.896 35 L HN -0.302 7.702 8.230 -0.022 0.213 0.433 36 I N -3.025 117.549 120.570 0.005 0.000 2.296 36 I HA -0.530 3.648 4.170 0.012 0.000 0.242 36 I C 1.347 177.455 176.117 -0.014 0.000 1.087 36 I CA 3.370 64.677 61.300 0.011 0.000 1.393 36 I CB -0.358 37.663 38.000 0.036 0.000 1.093 36 I HN -0.231 7.983 8.210 0.024 0.010 0.421 37 N N -1.751 116.944 118.700 -0.008 0.000 2.521 37 N HA -0.272 4.442 4.740 -0.043 0.000 0.188 37 N C 0.806 176.306 175.510 -0.017 0.000 1.146 37 N CA 2.397 55.434 53.050 -0.021 0.000 0.893 37 N CB 0.223 38.707 38.487 -0.006 0.000 0.975 37 N HN -0.258 8.126 8.380 0.007 0.000 0.451 38 N N -1.297 117.398 118.700 -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 1.728 54.784 53.050 0.010 0.000 1.038 38 N CB 0.915 39.431 38.487 0.049 0.000 1.475 38 N HN -0.258 8.035 8.380 -0.011 0.081 0.472 39 E N -0.272 119.934 120.200 0.011 0.000 2.017 39 E HA -0.197 4.182 4.350 0.049 0.000 0.193 39 E C 1.337 177.939 176.600 0.003 0.000 0.997 39 E CA 1.937 58.354 56.400 0.028 0.000 0.804 39 E CB 0.064 29.785 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 -1.977 119.247 121.223 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 0.945 55.786 54.840 0.001 0.000 1.006 40 L CB 0.452 42.520 42.059 0.016 0.000 0.960 40 L HN -0.704 7.527 8.230 0.003 0.000 0.533 41 S N -3.387 112.215 115.700 -0.163 0.000 3.371 41 S HA -0.290 4.045 4.470 -0.225 0.000 0.353 41 S C -1.078 173.478 174.600 -0.074 0.000 0.849 41 S CA 0.803 58.906 58.200 -0.161 0.000 1.356 41 S CB -0.091 63.058 63.200 -0.084 0.000 1.217 41 S HN -0.181 8.023 8.310 -0.176 0.000 0.559 42 H N 3.506 122.381 119.070 -0.325 0.000 1.754 42 H HA -0.036 4.480 4.556 -0.066 0.000 0.125 42 H C -0.960 174.308 175.328 -0.100 0.000 1.153 42 H CA 0.266 56.235 56.048 -0.132 0.000 0.855 42 H CB 0.821 30.592 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 -1.047 118.986 119.950 0.139 0.000 2.676 43 F HA 0.159 4.691 4.527 0.010 0.000 0.300 43 F C -1.356 174.473 175.800 0.049 0.000 1.160 43 F CA -0.698 57.336 58.000 0.058 0.000 1.401 43 F CB -0.707 38.341 39.000 0.080 0.000 1.037 43 F HN -0.295 7.626 8.300 -0.631 0.000 0.522 44 L N 0.675 121.772 121.223 -0.209 0.000 2.290 44 L HA -0.067 4.259 4.340 -0.022 0.000 0.284 44 L C -0.575 176.288 176.870 -0.013 0.000 1.078 44 L CA 0.006 54.781 54.840 -0.108 0.000 0.815 44 L CB 0.008 41.959 42.059 -0.180 0.000 1.162 44 L HN -0.495 7.458 8.230 -0.273 0.113 0.435 45 E N 4.111 124.324 120.200 0.022 0.000 3.555 45 E HA 0.069 4.422 4.350 0.006 0.000 0.187 45 E C 0.534 177.136 176.600 0.004 0.000 1.267 45 E CA 0.350 56.758 56.400 0.014 0.000 1.353 45 E CB 1.357 31.072 29.700 0.025 0.000 2.031 45 E HN 0.281 8.667 8.360 0.043 0.000 0.522 46 E N -1.177 119.025 120.200 0.003 0.000 2.413 46 E HA 0.107 4.451 4.350 -0.010 0.000 0.203 46 E C 0.551 177.144 176.600 -0.012 0.000 0.957 46 E CA 0.070 56.465 56.400 -0.009 0.000 0.950 46 E CB 1.196 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 -0.192 120.378 120.570 -0.001 0.000 7.686 47 I HA -0.432 3.752 4.170 0.023 0.000 0.126 47 I C -0.949 175.146 176.117 -0.035 0.000 1.840 47 I CA 0.173 61.472 61.300 -0.001 0.000 2.048 47 I CB -1.204 36.794 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 -0.280 3.969 4.320 -0.119 0.000 0.203 48 K C 1.135 177.646 176.600 -0.148 0.000 1.052 48 K CA 1.877 58.080 56.287 -0.140 0.000 0.948 48 K CB 0.367 32.709 32.500 -0.263 0.000 0.728 48 K HN 0.272 8.498 8.250 -0.039 0.000 0.448 49 E N 0.868 121.008 120.200 -0.100 0.000 2.261 49 E HA 0.073 4.359 4.350 -0.108 0.000 0.308 49 E C -0.669 175.900 176.600 -0.052 0.000 1.400 49 E CA -1.148 55.206 56.400 -0.078 0.000 1.542 49 E CB -1.717 27.962 29.700 -0.035 0.000 1.369 49 E HN -0.519 7.804 8.360 -0.062 0.000 0.493 50 Q N 1.809 121.576 119.800 -0.055 0.000 2.308 50 Q HA -0.372 3.951 4.340 -0.029 0.000 0.209 50 Q C 1.748 177.727 176.000 -0.035 0.000 0.985 50 Q CA 3.334 59.114 55.803 -0.038 0.000 0.881 50 Q CB 0.003 28.719 28.738 -0.037 0.000 0.917 50 Q HN -0.141 8.018 8.270 -0.071 0.069 0.443 51 E N -1.518 118.656 120.200 -0.043 0.000 2.122 51 E HA -0.227 4.103 4.350 -0.034 0.000 0.190 51 E C 2.040 178.610 176.600 -0.049 0.000 0.977 51 E CA 2.730 59.106 56.400 -0.041 0.000 0.820 51 E CB -0.055 29.619 29.700 -0.043 0.000 0.770 51 E HN -0.027 8.253 8.360 -0.052 0.049 0.462 52 V N 0.304 120.186 119.914 -0.052 0.000 2.270 52 V HA -0.383 3.681 4.120 -0.093 0.000 0.245 52 V C 1.756 177.808 176.094 -0.070 0.000 1.043 52 V CA 4.146 66.404 62.300 -0.070 0.000 1.014 52 V CB -0.285 31.507 31.823 -0.052 0.000 0.645 52 V HN -0.698 7.487 8.190 -0.048 -0.023 0.447 53 V N -1.709 118.182 119.914 -0.038 0.000 2.548 53 V HA -0.370 3.737 4.120 -0.022 0.000 0.249 53 V C 1.705 177.794 176.094 -0.009 0.000 1.055 53 V CA 3.460 65.749 62.300 -0.019 0.000 1.065 53 V CB -0.531 31.291 31.823 -0.003 0.000 0.681 53 V HN -0.252 7.920 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 -0.123 4.522 4.640 0.008 0.000 0.211 54 D C 1.935 178.234 176.300 -0.002 0.000 0.966 54 D CA 2.548 56.546 54.000 -0.003 0.000 0.876 54 D CB 0.206 41.000 40.800 -0.009 0.000 0.927 54 D HN -0.406 7.834 8.370 -0.024 0.116 0.519 55 K N 0.111 120.494 120.400 -0.028 0.000 2.067 55 K HA -0.140 4.173 4.320 -0.012 0.000 0.203 55 K C 1.740 178.327 176.600 -0.023 0.000 1.048 55 K CA 2.747 59.012 56.287 -0.037 0.000 0.954 55 K CB 0.264 32.714 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 -3.320 116.542 119.914 -0.086 0.000 2.488 56 V HA -0.177 3.970 4.120 0.045 0.000 0.246 56 V C 2.008 178.282 176.094 0.301 0.000 1.046 56 V CA 3.360 65.666 62.300 0.011 0.000 1.053 56 V CB -0.527 31.075 31.823 -0.369 0.000 0.679 56 V HN -0.398 7.719 8.190 -0.122 0.000 0.458 57 M N 0.016 119.699 119.600 0.138 0.000 2.394 57 M HA -0.400 4.168 4.480 0.146 0.000 0.264 57 M C 1.317 177.677 176.300 0.099 0.000 1.073 57 M CA 3.960 59.331 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 -0.061 8.166 8.290 0.063 0.101 0.448 58 E N -0.309 119.944 120.200 0.088 0.000 2.016 58 E HA -0.350 4.031 4.350 0.052 0.000 0.190 58 E C 2.155 178.808 176.600 0.088 0.000 0.985 58 E CA 3.238 59.679 56.400 0.068 0.000 0.802 58 E CB 0.036 29.765 29.700 0.047 0.000 0.762 58 E HN -0.460 7.728 8.360 0.080 0.220 0.448 59 T N 1.657 116.291 114.554 0.134 0.000 2.881 59 T HA -0.275 4.326 4.350 0.093 -0.195 0.270 59 T C 2.062 176.822 174.700 0.099 0.000 1.068 59 T CA 4.089 66.272 62.100 0.137 0.000 1.131 59 T CB -0.504 68.507 68.868 0.239 0.000 0.871 59 T HN -0.495 7.838 8.240 0.155 0.000 0.479 60 L N 1.402 122.700 121.223 0.125 0.000 2.005 60 L HA -0.342 3.993 4.340 -0.009 0.000 0.207 60 L C 1.647 178.539 176.870 0.037 0.000 1.072 60 L CA 3.195 58.068 54.840 0.056 0.000 0.744 60 L CB 0.059 42.174 42.059 0.094 0.000 0.895 60 L HN -0.306 7.917 8.230 0.189 0.120 0.433 61 D N -4.720 115.708 120.400 0.047 0.000 2.349 61 D HA -0.137 4.518 4.640 0.025 0.000 0.224 61 D C 0.928 177.244 176.300 0.028 0.000 1.029 61 D CA 2.163 56.182 54.000 0.032 0.000 0.879 61 D CB 0.313 41.132 40.800 0.031 0.000 0.906 61 D HN -0.454 7.954 8.370 0.063 0.000 0.528 62 E N -1.546 118.674 120.200 0.034 0.000 2.086 62 E HA -0.168 4.197 4.350 0.026 0.000 0.190 62 E C 0.385 176.998 176.600 0.021 0.000 0.975 62 E CA 2.252 58.670 56.400 0.029 0.000 0.813 62 E CB 0.599 30.322 29.700 0.038 0.000 0.768 62 E HN -0.281 7.983 8.360 0.044 0.123 0.457 63 D N -2.679 117.731 120.400 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 0.249 54.255 54.000 0.010 0.000 0.920 63 D CB 0.341 41.143 40.800 0.003 0.000 1.063 63 D HN -0.699 7.682 8.370 0.019 0.000 0.465 64 G N 0.717 109.519 108.800 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 3.607 3.960 0.007 0.000 0.298 64 G C -0.826 174.075 174.900 0.002 0.000 0.989 64 G CA 1.334 46.436 45.100 0.003 0.000 0.836 64 G HN -0.124 8.166 8.290 -0.000 0.000 0.511 65 D N -3.097 117.304 120.400 0.001 0.000 2.460 65 D HA 0.134 4.775 4.640 0.002 0.000 0.263 65 D C -0.641 175.660 176.300 0.001 0.000 1.209 65 D CA 0.021 54.022 54.000 0.002 0.000 0.818 65 D CB 0.761 41.564 40.800 0.004 0.000 1.239 65 D HN -0.437 7.884 8.370 -0.001 0.048 0.530 66 G N -1.133 107.667 108.800 -0.001 0.000 3.107 66 G HA2 0.221 4.183 3.960 0.004 0.000 0.232 66 G HA3 0.221 4.182 3.960 0.002 0.000 0.232 66 G C -2.589 172.310 174.900 -0.002 0.000 1.339 66 G CA -0.910 44.190 45.100 0.001 0.000 1.033 66 G HN -0.554 7.733 8.290 -0.004 0.000 0.567 67 E N -1.913 118.290 120.200 0.005 0.000 2.299 67 E HA 0.193 4.583 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 -1.213 55.192 56.400 0.010 0.000 0.789 67 E CB 3.305 33.015 29.700 0.016 0.000 1.246 67 E HN 0.126 8.493 8.360 0.011 0.000 0.427 68 C N 1.191 120.515 119.300 0.040 0.000 2.345 68 C HA 0.371 4.838 4.460 0.012 0.000 0.370 68 C C -0.274 174.833 174.990 0.194 0.000 1.209 68 C CA -1.332 57.726 59.018 0.065 0.000 2.133 68 C CB 2.319 30.089 27.740 0.049 0.000 2.293 68 C HN 0.295 8.406 8.230 0.039 0.142 0.544 69 D N -0.663 119.864 120.400 0.212 0.000 2.560 69 D HA 0.161 5.044 4.640 0.407 0.000 0.277 69 D C 1.207 177.766 176.300 0.433 0.000 1.194 69 D CA -0.631 53.574 54.000 0.342 0.000 1.092 69 D CB 1.670 42.601 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 -1.946 118.115 119.950 0.186 0.000 2.446 70 F HA 0.088 3.806 4.527 -1.349 0.000 0.292 70 F C 0.651 176.396 175.800 -0.092 0.000 1.096 70 F CA 1.871 59.695 58.000 -0.293 0.000 1.438 70 F CB 0.328 39.299 39.000 -0.048 0.000 1.107 70 F HN 0.256 9.008 8.300 0.753 0.000 0.546 71 Q N -0.407 118.616 119.800 -1.294 0.000 2.331 71 Q HA -0.198 3.638 4.340 -0.840 0.000 0.203 71 Q C 1.849 177.649 176.000 -0.334 0.000 0.944 71 Q CA 3.238 58.484 55.803 -0.929 0.000 0.892 71 Q CB -0.947 27.239 28.738 -0.921 0.000 0.983 71 Q HN 0.069 7.558 8.270 -1.302 0.000 0.482 72 E N -0.358 119.740 120.200 -0.171 0.000 2.033 72 E HA -0.167 4.240 4.350 0.096 0.000 0.189 72 E C 1.838 178.492 176.600 0.091 0.000 0.979 72 E CA 2.924 59.338 56.400 0.023 0.000 0.802 72 E CB -0.289 29.409 29.700 -0.003 0.000 0.763 72 E HN 0.267 8.481 8.360 -0.191 0.030 0.449 73 F N -0.295 119.576 119.950 -0.132 0.000 2.408 73 F HA -0.188 4.312 4.527 -0.045 0.000 0.300 73 F C 1.362 177.120 175.800 -0.071 0.000 1.090 73 F CA 2.466 60.416 58.000 -0.084 0.000 1.427 73 F CB -0.069 38.902 39.000 -0.048 0.000 1.070 73 F HN -0.666 7.749 8.300 0.191 0.000 0.549 74 M N -0.140 119.166 119.600 -0.490 0.000 2.134 74 M HA -0.310 3.575 4.480 -0.991 0.000 0.262 74 M C 1.673 177.781 176.300 -0.319 0.000 1.076 74 M CA 3.019 57.970 55.300 -0.582 0.000 1.143 74 M CB -0.219 32.193 32.600 -0.314 0.000 1.346 74 M HN -0.622 7.414 8.290 -0.177 0.147 0.421 75 A N -1.648 121.076 122.820 -0.161 0.000 2.119 75 A HA -0.144 4.093 4.320 -0.139 0.000 0.217 75 A C 2.172 179.696 177.584 -0.100 0.000 1.153 75 A CA 2.434 54.404 52.037 -0.111 0.000 0.692 75 A CB -0.950 18.005 19.000 -0.075 0.000 0.799 75 A HN -0.259 7.808 8.150 -0.139 0.000 0.458 76 F N -1.784 118.047 119.950 -0.199 0.000 2.270 76 F HA -0.271 4.201 4.527 -0.092 0.000 0.295 76 F C 1.439 177.144 175.800 -0.159 0.000 1.087 76 F CA 3.961 61.878 58.000 -0.137 0.000 1.365 76 F CB 0.519 39.466 39.000 -0.089 0.000 1.056 76 F HN -0.243 7.995 8.300 0.139 0.145 0.506 77 V N -1.822 118.031 119.914 -0.103 0.000 2.667 77 V HA -0.481 3.610 4.120 -0.048 0.000 0.252 77 V C 1.641 177.679 176.094 -0.093 0.000 1.065 77 V CA 3.015 65.232 62.300 -0.139 0.000 1.083 77 V CB -0.930 30.691 31.823 -0.337 0.000 0.692 77 V HN -0.472 7.580 8.190 -0.231 0.000 0.468 78 S N 0.633 116.259 115.700 -0.123 0.000 2.377 78 S HA -0.243 4.189 4.470 -0.063 0.000 0.223 78 S C 1.763 176.322 174.600 -0.069 0.000 1.030 78 S CA 3.708 61.855 58.200 -0.088 0.000 0.970 78 S CB -0.082 63.053 63.200 -0.107 0.000 0.830 78 S HN -0.696 7.493 8.310 -0.161 0.025 0.473 79 M N -0.069 119.466 119.600 -0.108 0.000 2.108 79 M HA -0.292 4.135 4.480 -0.087 0.000 0.261 79 M C 2.688 178.962 176.300 -0.044 0.000 1.066 79 M CA 3.430 58.666 55.300 -0.108 0.000 1.107 79 M CB -0.150 32.323 32.600 -0.212 0.000 1.356 79 M HN -0.765 7.439 8.290 -0.143 0.000 0.406 80 V N -4.978 114.921 119.914 -0.025 0.000 2.379 80 V HA -0.261 3.877 4.120 0.030 0.000 0.245 80 V C 2.334 178.513 176.094 0.141 0.000 1.044 80 V CA 3.350 65.675 62.300 0.042 0.000 1.036 80 V CB -1.290 30.558 31.823 0.041 0.000 0.664 80 V HN -0.558 7.600 8.190 -0.052 0.000 0.453 81 T N 3.030 117.676 114.554 0.154 0.000 3.098 81 T HA -0.140 4.570 4.350 0.599 0.000 0.266 81 T C 0.506 175.299 174.700 0.154 0.000 1.145 81 T CA 3.582 65.851 62.100 0.281 0.000 1.092 81 T CB -0.548 68.426 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 -2.680 111.935 114.554 0.102 0.000 3.040 82 T HA 0.170 4.573 4.350 0.089 0.000 0.266 82 T C -0.240 174.555 174.700 0.159 0.000 1.005 82 T CA -1.130 61.023 62.100 0.087 0.000 0.906 82 T CB 0.609 69.472 68.868 -0.007 0.000 1.082 82 T HN -0.661 7.427 8.240 0.080 0.201 0.531 83 A N 1.862 124.764 122.820 0.136 0.000 1.835 83 A HA -0.152 4.207 4.320 0.064 0.000 0.215 83 A C 0.805 178.461 177.584 0.120 0.000 1.199 83 A CA 2.267 54.362 52.037 0.098 0.000 0.615 83 A CB -0.484 18.555 19.000 0.065 0.000 0.838 83 A HN -0.431 7.662 8.150 0.138 0.140 0.444 84 C N -2.505 116.885 119.300 0.152 0.000 2.538 84 C HA -0.248 4.327 4.460 0.046 -0.087 0.408 84 C C 0.766 175.774 174.990 0.031 0.000 1.421 84 C CA 0.888 59.965 59.018 0.098 0.000 1.642 84 C CB -0.478 27.366 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 5.269 124.202 119.070 -0.228 0.000 2.326 85 H HA -0.254 4.061 4.556 -0.402 0.000 0.301 85 H C 0.368 175.028 175.328 -1.112 0.000 1.081 85 H CA 1.729 57.481 56.048 -0.493 0.000 1.334 85 H CB 0.712 30.287 29.762 -0.311 0.000 1.385 85 H HN 0.176 8.465 8.280 0.015 0.000 0.504 86 E N 0.498 120.352 120.200 -0.576 0.000 2.029 86 E HA -0.143 3.693 4.350 -0.857 0.000 0.276 86 E C -0.568 175.655 176.600 -0.629 0.000 1.163 86 E CA 0.051 56.060 56.400 -0.652 0.000 0.909 86 E CB -1.197 28.346 29.700 -0.262 0.000 1.046 86 E HN 0.056 8.258 8.360 -0.263 0.000 0.406 87 F N 1.660 121.319 119.950 -0.485 0.000 2.784 87 F HA 0.253 4.527 4.527 -0.421 0.000 0.323 87 F C -0.766 174.777 175.800 -0.428 0.000 1.085 87 F CA -1.392 56.252 58.000 -0.594 0.000 1.196 87 F CB 0.353 38.855 39.000 -0.831 0.000 1.053 87 F HN -0.221 6.884 8.300 -1.992 0.000 0.578 88 F N -1.527 118.533 119.950 0.183 0.000 2.688 88 F HA 0.248 4.716 4.527 -0.097 0.000 0.310 88 F C -0.982 174.725 175.800 -0.155 0.000 1.098 88 F CA -2.848 55.151 58.000 -0.001 0.000 1.228 88 F CB 0.764 39.820 39.000 0.093 0.000 1.042 88 F HN -0.489 7.650 8.300 -0.270 0.000 0.557 89 E N 1.005 121.193 120.200 -0.020 0.000 2.255 89 E HA 0.121 4.466 4.350 -0.008 0.000 0.245 89 E C -1.041 175.591 176.600 0.053 0.000 0.909 89 E CA -0.580 55.810 56.400 -0.016 0.000 0.747 89 E CB 0.316 30.002 29.700 -0.024 0.000 1.215 89 E HN -0.347 7.910 8.360 -0.080 0.055 0.424 90 H N 2.067 121.161 119.070 0.039 0.000 2.360 90 H HA 0.406 4.974 4.556 0.021 0.000 0.233 90 H C -0.579 174.760 175.328 0.017 0.000 1.473 90 H CA -2.062 54.003 56.048 0.028 0.000 1.352 90 H CB -1.276 28.509 29.762 0.040 0.000 1.493 90 H HN 0.409 8.741 8.280 0.085 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 29.739 29.700 0.066 0.000 0.812 91 E HN 0.000 8.448 8.360 0.147 0.000 0.440