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 1b5a_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKDVKYYTLE EIQKHKDSKS TWVILHHKVY DLTKFLEEHP GGEEVLREQA DATA SEQUENCE GGDATENFED VGHSTDAREL SKTYIIGELH PDDRSKIAKP SETL 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 1 D HA 0.000 4.616 4.640 -0.040 0.000 0.175 1 D C 0.000 176.273 176.300 -0.045 0.000 2.045 1 D CA 0.000 53.971 54.000 -0.048 0.000 0.868 1 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 2 K N -0.001 120.365 120.400 -0.056 0.000 2.735 2 K HA 0.029 4.325 4.320 -0.041 0.000 0.295 2 K C -2.603 173.957 176.600 -0.066 0.000 1.052 2 K CA -0.647 55.611 56.287 -0.049 0.000 0.853 2 K CB 1.515 33.994 32.500 -0.036 0.000 1.535 2 K HN -0.479 7.729 8.250 -0.071 0.000 0.383 3 D N 1.938 122.306 120.400 -0.052 0.000 2.570 3 D HA -0.114 4.483 4.640 -0.071 0.000 0.243 3 D C -0.431 175.808 176.300 -0.101 0.000 1.171 3 D CA 0.797 54.759 54.000 -0.063 0.000 0.879 3 D CB 0.429 41.215 40.800 -0.024 0.000 1.143 3 D HN -0.281 8.068 8.370 -0.035 0.000 0.511 4 V N 2.611 122.420 119.914 -0.175 0.000 3.264 4 V HA -0.117 3.880 4.120 -0.206 0.000 0.304 4 V C -0.650 175.278 176.094 -0.276 0.000 1.086 4 V CA -0.193 61.954 62.300 -0.254 0.000 1.090 4 V CB 0.981 32.596 31.823 -0.346 0.000 1.112 4 V HN -0.121 7.956 8.190 -0.187 0.000 0.472 5 K N 2.610 122.850 120.400 -0.266 0.000 2.156 5 K HA 0.205 4.499 4.320 -0.043 0.000 0.254 5 K C -1.402 175.098 176.600 -0.167 0.000 0.950 5 K CA -1.158 55.068 56.287 -0.100 0.000 0.849 5 K CB 2.308 34.887 32.500 0.132 0.000 1.100 5 K HN 0.269 8.331 8.250 -0.312 0.000 0.434 6 Y N 1.593 121.968 120.300 0.126 0.000 2.676 6 Y HA 0.304 5.120 4.550 0.096 -0.209 0.338 6 Y C -0.066 175.976 175.900 0.236 0.000 1.057 6 Y CA -0.291 57.907 58.100 0.164 0.000 1.314 6 Y CB -0.565 38.032 38.460 0.227 0.000 1.164 6 Y HN 0.149 8.662 8.280 0.389 0.000 0.509 7 Y N 4.987 125.279 120.300 -0.014 0.000 2.336 7 Y HA -0.004 4.489 4.550 -0.095 0.000 0.331 7 Y C -0.165 175.723 175.900 -0.020 0.000 1.211 7 Y CA -0.053 57.988 58.100 -0.098 0.000 1.346 7 Y CB 1.034 39.325 38.460 -0.281 0.000 1.271 7 Y HN 0.928 9.257 8.280 0.256 0.105 0.538 8 T N -1.575 113.007 114.554 0.047 0.000 2.912 8 T HA 0.407 4.946 4.350 0.095 -0.132 0.288 8 T C 0.301 175.024 174.700 0.038 0.000 1.030 8 T CA -2.823 59.303 62.100 0.044 0.000 1.020 8 T CB 2.956 71.817 68.868 -0.012 0.000 1.056 8 T HN -0.232 7.964 8.240 -0.073 0.000 0.480 9 L N 3.238 124.496 121.223 0.059 0.000 2.056 9 L HA -0.282 4.115 4.340 0.095 0.000 0.207 9 L C 1.555 178.470 176.870 0.075 0.000 1.078 9 L CA 4.064 58.949 54.840 0.076 0.000 0.749 9 L CB -0.426 41.676 42.059 0.072 0.000 0.901 9 L HN 0.246 8.632 8.230 0.061 -0.119 0.433 10 E N -1.524 118.704 120.200 0.046 0.000 2.147 10 E HA -0.475 3.901 4.350 0.044 0.000 0.199 10 E C 1.433 178.068 176.600 0.058 0.000 1.005 10 E CA 3.434 59.857 56.400 0.039 0.000 0.810 10 E CB -0.304 29.404 29.700 0.013 0.000 0.736 10 E HN 0.293 8.673 8.360 0.033 0.000 0.460 11 E N -1.891 118.342 120.200 0.056 0.000 2.030 11 E HA -0.131 4.275 4.350 0.093 0.000 0.189 11 E C 2.316 179.060 176.600 0.240 0.000 0.974 11 E CA 1.912 58.367 56.400 0.093 0.000 0.807 11 E CB 0.218 29.913 29.700 -0.009 0.000 0.771 11 E HN -0.804 7.461 8.360 0.029 0.112 0.451 12 I N 1.226 121.930 120.570 0.224 0.000 2.185 12 I HA -0.600 4.092 4.170 0.870 0.000 0.246 12 I C 2.056 178.430 176.117 0.428 0.000 1.088 12 I CA 4.535 66.120 61.300 0.476 0.000 1.347 12 I CB -0.121 38.059 38.000 0.299 0.000 1.041 12 I HN 0.141 8.403 8.210 0.088 0.000 0.415 13 Q N -2.762 117.181 119.800 0.239 0.000 2.242 13 Q HA -0.449 3.988 4.340 0.161 0.000 0.211 13 Q C 1.846 177.927 176.000 0.135 0.000 0.992 13 Q CA 2.513 58.413 55.803 0.161 0.000 0.889 13 Q CB -0.073 28.725 28.738 0.101 0.000 0.913 13 Q HN 0.361 8.616 8.270 0.184 0.125 0.422 14 K N -2.877 117.613 120.400 0.150 0.000 1.973 14 K HA -0.229 4.079 4.320 -0.019 0.000 0.212 14 K C 1.677 178.237 176.600 -0.067 0.000 1.047 14 K CA 1.604 57.899 56.287 0.014 0.000 0.937 14 K CB -0.044 32.438 32.500 -0.031 0.000 0.721 14 K HN 0.176 8.400 8.250 0.208 0.151 0.440 15 H N -1.301 117.779 119.070 0.017 0.000 3.195 15 H HA 0.038 4.480 4.556 -0.189 0.000 0.241 15 H C -0.498 174.757 175.328 -0.122 0.000 1.823 15 H CA 0.009 55.938 56.048 -0.197 0.000 1.466 15 H CB -2.581 26.753 29.762 -0.712 0.000 1.819 15 H HN -0.640 7.944 8.280 0.507 0.000 0.575 16 K N 1.978 122.384 120.400 0.010 0.000 2.618 16 K HA 0.151 4.504 4.320 0.055 0.000 0.207 16 K C -1.342 175.252 176.600 -0.010 0.000 1.058 16 K CA -1.185 55.120 56.287 0.031 0.000 1.086 16 K CB 0.408 32.945 32.500 0.061 0.000 0.827 16 K HN 0.172 8.363 8.250 -0.032 0.040 0.481 17 D N -1.938 118.432 120.400 -0.050 0.000 2.477 17 D HA 0.251 4.874 4.640 -0.029 0.000 0.234 17 D C 0.234 176.497 176.300 -0.061 0.000 1.048 17 D CA -1.550 52.420 54.000 -0.049 0.000 0.959 17 D CB 2.916 43.681 40.800 -0.059 0.000 1.408 17 D HN -0.681 7.577 8.370 -0.080 0.064 0.496 18 S N 0.029 115.702 115.700 -0.044 0.000 2.378 18 S HA -0.483 3.964 4.470 -0.039 0.000 0.229 18 S C 1.657 176.221 174.600 -0.060 0.000 1.052 18 S CA 2.961 61.136 58.200 -0.043 0.000 1.084 18 S CB -0.075 63.107 63.200 -0.030 0.000 0.950 18 S HN 0.297 8.587 8.310 -0.033 0.000 0.440 19 K N 0.450 120.814 120.400 -0.059 0.000 2.097 19 K HA -0.293 4.000 4.320 -0.045 0.000 0.214 19 K C 0.552 177.095 176.600 -0.094 0.000 1.052 19 K CA 2.293 58.543 56.287 -0.062 0.000 0.932 19 K CB 0.196 32.662 32.500 -0.058 0.000 0.716 19 K HN -0.500 7.917 8.250 -0.052 -0.199 0.455 20 S N -2.496 113.118 115.700 -0.144 0.000 2.609 20 S HA 0.259 4.566 4.470 -0.271 0.000 0.250 20 S C -2.154 172.234 174.600 -0.353 0.000 1.112 20 S CA -0.336 57.691 58.200 -0.289 0.000 1.102 20 S CB 2.117 65.132 63.200 -0.308 0.000 1.124 20 S HN -0.199 8.132 8.310 -0.128 -0.098 0.460 21 T N 6.169 120.551 114.554 -0.288 0.000 2.794 21 T HA 0.411 4.826 4.350 -0.113 -0.133 0.280 21 T C -1.650 172.995 174.700 -0.091 0.000 0.987 21 T CA -1.417 60.594 62.100 -0.148 0.000 0.993 21 T CB 1.496 70.339 68.868 -0.041 0.000 0.939 21 T HN 0.240 8.342 8.240 -0.229 0.000 0.449 22 W N 6.190 127.544 121.300 0.090 0.000 2.762 22 W HA 0.493 5.324 4.660 0.085 -0.120 0.355 22 W C -1.680 174.888 176.519 0.082 0.000 1.124 22 W CA -2.315 55.083 57.345 0.088 0.000 1.141 22 W CB 3.928 33.447 29.460 0.099 0.000 1.432 22 W HN -0.130 8.169 8.180 0.199 0.000 0.586 23 V N 0.905 121.022 119.914 0.339 0.000 2.823 23 V HA 0.306 4.541 4.120 0.191 0.000 0.296 23 V C -2.479 173.709 176.094 0.158 0.000 1.250 23 V CA -1.345 61.079 62.300 0.206 0.000 0.939 23 V CB 2.907 34.828 31.823 0.163 0.000 1.062 23 V HN 0.029 8.434 8.190 0.359 0.000 0.433 24 I N 8.474 129.111 120.570 0.113 0.000 2.532 24 I HA 0.129 4.440 4.170 0.042 -0.116 0.292 24 I C -2.258 173.894 176.117 0.058 0.000 1.014 24 I CA -1.189 60.153 61.300 0.070 0.000 1.340 24 I CB 1.218 39.254 38.000 0.060 0.000 1.422 24 I HN -0.237 8.043 8.210 0.117 0.000 0.528 25 L N 1.686 122.944 121.223 0.058 0.000 2.751 25 L HA 0.481 4.812 4.340 -0.015 0.000 0.261 25 L C -1.112 175.824 176.870 0.110 0.000 0.927 25 L CA -0.308 54.528 54.840 -0.007 0.000 0.968 25 L CB 2.422 44.325 42.059 -0.260 0.000 1.432 25 L HN 0.131 8.292 8.230 0.062 0.105 0.439 26 H N 5.461 124.508 119.070 -0.038 0.000 2.750 26 H HA -0.315 4.251 4.556 0.017 0.000 0.327 26 H C -0.335 175.019 175.328 0.044 0.000 1.199 26 H CA 0.817 56.865 56.048 0.001 0.000 1.149 26 H CB -1.237 28.506 29.762 -0.031 0.000 1.543 26 H HN 0.411 8.765 8.280 0.124 0.000 0.427 27 H N -4.454 114.564 119.070 -0.086 0.000 2.557 27 H HA -0.464 4.042 4.556 -0.083 0.000 0.319 27 H C -2.259 172.979 175.328 -0.149 0.000 1.102 27 H CA 1.224 57.199 56.048 -0.122 0.000 1.126 27 H CB -0.512 29.150 29.762 -0.166 0.000 1.498 27 H HN 0.327 8.673 8.280 0.109 0.000 0.411 28 K N -2.093 118.220 120.400 -0.145 0.000 2.575 28 K HA 0.146 4.182 4.320 -0.473 0.000 0.255 28 K C -2.531 173.791 176.600 -0.462 0.000 0.953 28 K CA -0.354 55.695 56.287 -0.398 0.000 0.840 28 K CB 3.713 35.958 32.500 -0.425 0.000 1.303 28 K HN -0.631 7.529 8.250 -0.028 0.074 0.438 29 V N 3.744 123.310 119.914 -0.580 0.000 2.644 29 V HA 0.256 4.406 4.120 -0.202 -0.151 0.295 29 V C -1.473 174.180 176.094 -0.734 0.000 1.053 29 V CA -2.350 59.672 62.300 -0.463 0.000 0.987 29 V CB 2.226 33.820 31.823 -0.382 0.000 1.006 29 V HN -0.133 7.701 8.190 -0.593 0.000 0.472 30 Y N 4.964 125.199 120.300 -0.109 0.000 2.553 30 Y HA 0.106 4.606 4.550 -0.083 0.000 0.347 30 Y C -2.276 173.717 175.900 0.156 0.000 1.019 30 Y CA -0.943 57.137 58.100 -0.032 0.000 1.032 30 Y CB 4.484 42.921 38.460 -0.038 0.000 1.284 30 Y HN -0.104 8.239 8.280 0.105 0.000 0.466 31 D N -0.654 119.970 120.400 0.374 0.000 2.303 31 D HA 0.276 5.303 4.640 0.644 0.000 0.236 31 D C 0.117 176.561 176.300 0.239 0.000 1.068 31 D CA -0.843 53.420 54.000 0.438 0.000 0.830 31 D CB 1.930 43.003 40.800 0.454 0.000 1.109 31 D HN -0.135 8.433 8.370 0.331 0.000 0.496 32 L N 1.161 122.482 121.223 0.163 0.000 3.069 32 L HA 0.501 4.785 4.340 -0.093 0.000 0.271 32 L C 0.167 177.078 176.870 0.068 0.000 1.201 32 L CA -0.693 54.185 54.840 0.063 0.000 1.015 32 L CB 0.129 42.263 42.059 0.125 0.000 1.371 32 L HN -0.299 8.049 8.230 0.196 0.000 0.574 33 T N 1.093 115.677 114.554 0.051 0.000 2.653 33 T HA -0.315 4.024 4.350 -0.019 0.000 0.268 33 T C 1.616 176.330 174.700 0.023 0.000 1.035 33 T CA 3.583 65.686 62.100 0.004 0.000 1.154 33 T CB -0.345 68.500 68.868 -0.039 0.000 0.862 33 T HN -0.073 8.292 8.240 0.077 -0.078 0.441 34 K N 0.359 120.797 120.400 0.063 0.000 2.366 34 K HA -0.117 4.236 4.320 0.055 0.000 0.198 34 K C 0.375 177.022 176.600 0.079 0.000 1.044 34 K CA 1.788 58.125 56.287 0.083 0.000 0.973 34 K CB -0.272 32.313 32.500 0.141 0.000 0.767 34 K HN -0.323 7.981 8.250 0.090 0.000 0.475 35 F N -1.663 118.182 119.950 -0.175 0.000 2.701 35 F HA 0.158 4.584 4.527 -0.169 0.000 0.295 35 F C -0.426 175.308 175.800 -0.109 0.000 1.165 35 F CA -1.409 56.437 58.000 -0.257 0.000 1.399 35 F CB -0.825 37.763 39.000 -0.686 0.000 0.996 35 F HN -0.153 8.008 8.300 0.073 0.182 0.513 36 L N -0.421 120.722 121.223 -0.133 0.000 2.068 36 L HA -0.186 4.074 4.340 -0.132 0.000 0.204 36 L C 1.295 178.061 176.870 -0.174 0.000 1.076 36 L CA 2.687 57.448 54.840 -0.132 0.000 0.753 36 L CB 0.336 42.362 42.059 -0.055 0.000 0.910 36 L HN -0.815 7.288 8.230 -0.052 0.096 0.439 37 E N -2.922 117.193 120.200 -0.141 0.000 2.403 37 E HA -0.090 4.192 4.350 -0.113 0.000 0.187 37 E C -0.373 176.125 176.600 -0.169 0.000 1.073 37 E CA 0.736 57.063 56.400 -0.121 0.000 0.888 37 E CB -0.529 29.134 29.700 -0.062 0.000 1.035 37 E HN 0.086 8.386 8.360 -0.100 0.000 0.471 38 E N -2.240 117.755 120.200 -0.341 0.000 2.474 38 E HA 0.045 4.282 4.350 -0.188 0.000 0.215 38 E C -1.075 175.113 176.600 -0.687 0.000 0.867 38 E CA -0.043 56.121 56.400 -0.393 0.000 1.135 38 E CB 1.230 30.802 29.700 -0.214 0.000 1.147 38 E HN -0.563 7.305 8.360 -0.473 0.208 0.534 39 H N 2.471 120.876 119.070 -1.108 0.000 2.848 39 H HA 0.220 4.244 4.556 -0.886 0.000 0.317 39 H C -0.772 174.376 175.328 -0.300 0.000 1.046 39 H CA -1.758 53.790 56.048 -0.833 0.000 1.470 39 H CB 1.188 30.574 29.762 -0.626 0.000 1.483 39 H HN -0.561 7.233 8.280 -0.809 0.000 0.548 40 P HA 0.042 4.295 4.420 -0.278 0.000 0.263 40 P C -1.200 175.799 177.300 -0.501 0.000 1.386 40 P CA 0.173 63.036 63.100 -0.394 0.000 0.797 40 P CB -0.787 30.772 31.700 -0.235 0.000 1.381 41 G N -2.272 106.070 108.800 -0.764 0.000 2.728 41 G HA2 0.088 3.889 3.960 -0.265 0.000 0.203 41 G HA3 0.088 3.849 3.960 -0.331 0.000 0.203 41 G C -0.893 173.971 174.900 -0.059 0.000 1.073 41 G CA -0.441 44.437 45.100 -0.371 0.000 0.778 41 G HN -0.383 7.182 8.290 -0.972 0.141 0.553 42 G N -0.401 108.391 108.800 -0.012 0.000 2.298 42 G HA2 -0.223 3.715 3.960 -0.038 0.000 0.309 42 G HA3 -0.223 3.744 3.960 0.012 0.000 0.309 42 G C -1.925 173.004 174.900 0.049 0.000 1.279 42 G CA -0.344 44.761 45.100 0.009 0.000 1.042 42 G HN -0.804 7.454 8.290 -0.054 0.000 0.480 43 E N -0.359 119.852 120.200 0.019 0.000 2.280 43 E HA 0.005 4.361 4.350 0.009 0.000 0.197 43 E C 1.318 177.931 176.600 0.021 0.000 0.913 43 E CA 1.184 57.590 56.400 0.010 0.000 0.995 43 E CB 0.686 30.380 29.700 -0.011 0.000 0.991 43 E HN 0.181 8.546 8.360 0.008 0.000 0.484 44 E N 0.014 120.225 120.200 0.017 0.000 2.267 44 E HA -0.266 4.093 4.350 0.015 0.000 0.197 44 E C 1.751 178.372 176.600 0.035 0.000 0.998 44 E CA 3.157 59.569 56.400 0.020 0.000 0.830 44 E CB -0.664 29.044 29.700 0.014 0.000 0.751 44 E HN 0.365 8.731 8.360 0.010 0.000 0.491 45 V N -1.155 118.789 119.914 0.051 0.000 2.307 45 V HA -0.313 3.844 4.120 0.062 0.000 0.245 45 V C 1.127 177.266 176.094 0.075 0.000 1.045 45 V CA 2.984 65.328 62.300 0.073 0.000 1.024 45 V CB -0.327 31.561 31.823 0.108 0.000 0.651 45 V HN -0.168 8.011 8.190 0.052 0.042 0.449 46 L N -1.953 119.307 121.223 0.062 0.000 2.027 46 L HA -0.406 3.961 4.340 0.045 0.000 0.206 46 L C 2.669 179.567 176.870 0.047 0.000 1.074 46 L CA 3.209 58.073 54.840 0.040 0.000 0.745 46 L CB -0.672 41.389 42.059 0.004 0.000 0.898 46 L HN -0.606 7.573 8.230 0.064 0.089 0.433 47 R N -1.047 119.474 120.500 0.035 0.000 2.094 47 R HA -0.396 3.961 4.340 0.029 0.000 0.239 47 R C 2.412 178.737 176.300 0.041 0.000 1.137 47 R CA 3.058 59.177 56.100 0.031 0.000 0.943 47 R CB -0.588 29.723 30.300 0.017 0.000 0.850 47 R HN -0.095 8.192 8.270 0.028 0.000 0.433 48 E N -2.002 118.223 120.200 0.043 0.000 2.208 48 E HA -0.328 4.046 4.350 0.039 0.000 0.202 48 E C 0.751 177.386 176.600 0.057 0.000 1.014 48 E CA 2.847 59.274 56.400 0.046 0.000 0.819 48 E CB -0.013 29.715 29.700 0.047 0.000 0.735 48 E HN -0.212 8.059 8.360 0.041 0.113 0.469 49 Q N -2.821 117.020 119.800 0.069 0.000 2.324 49 Q HA 0.184 4.571 4.340 0.078 0.000 0.373 49 Q C -1.503 174.553 176.000 0.093 0.000 0.909 49 Q CA -1.667 54.186 55.803 0.083 0.000 1.135 49 Q CB -0.170 28.627 28.738 0.098 0.000 1.313 49 Q HN -0.502 7.667 8.270 0.068 0.142 0.417 50 A N -1.175 121.696 122.820 0.085 0.000 2.310 50 A HA 0.399 4.955 4.320 0.120 -0.164 0.299 50 A C -0.093 177.567 177.584 0.127 0.000 1.147 50 A CA -1.179 50.920 52.037 0.102 0.000 0.818 50 A CB 1.378 20.419 19.000 0.068 0.000 1.096 50 A HN 0.347 8.432 8.150 0.071 0.107 0.495 51 G N 1.872 110.783 108.800 0.187 0.000 2.393 51 G HA2 -0.445 3.680 3.960 0.274 0.000 0.299 51 G HA3 -0.445 3.641 3.960 0.210 0.000 0.299 51 G C -1.078 173.910 174.900 0.147 0.000 0.990 51 G CA 0.755 45.980 45.100 0.210 0.000 1.118 51 G HN 0.652 8.947 8.290 0.229 0.133 0.513 52 G N -1.589 107.291 108.800 0.134 0.000 2.600 52 G HA2 0.074 4.091 3.960 0.096 0.000 0.293 52 G HA3 0.074 4.090 3.960 0.094 0.000 0.293 52 G C -2.947 172.012 174.900 0.099 0.000 1.408 52 G CA -0.851 44.311 45.100 0.104 0.000 0.782 52 G HN -0.747 7.631 8.290 0.147 0.000 0.482 53 D N -1.762 118.689 120.400 0.084 0.000 2.325 53 D HA -0.131 4.557 4.640 0.080 0.000 0.251 53 D C -1.315 175.040 176.300 0.091 0.000 1.196 53 D CA -0.163 53.886 54.000 0.081 0.000 0.866 53 D CB -0.784 40.057 40.800 0.069 0.000 1.101 53 D HN 0.203 8.619 8.370 0.077 0.000 0.476 54 A N 5.070 127.951 122.820 0.102 0.000 2.616 54 A HA 0.403 5.096 4.320 0.129 -0.296 0.294 54 A C -0.406 177.279 177.584 0.168 0.000 1.091 54 A CA -0.647 51.471 52.037 0.135 0.000 0.971 54 A CB 1.162 20.252 19.000 0.149 0.000 1.222 54 A HN -0.258 7.946 8.150 0.090 0.000 0.521 55 T N 0.944 115.571 114.554 0.122 0.000 2.622 55 T HA -0.482 3.911 4.350 0.072 0.000 0.266 55 T C 1.395 176.222 174.700 0.212 0.000 1.047 55 T CA 4.794 66.969 62.100 0.126 0.000 1.159 55 T CB -0.203 68.718 68.868 0.090 0.000 0.863 55 T HN 0.057 8.298 8.240 0.098 0.057 0.422 56 E N 0.348 120.644 120.200 0.160 0.000 2.106 56 E HA -0.371 4.071 4.350 0.154 0.000 0.192 56 E C 1.728 178.428 176.600 0.167 0.000 0.984 56 E CA 3.341 59.830 56.400 0.149 0.000 0.806 56 E CB -0.846 28.916 29.700 0.103 0.000 0.750 56 E HN 0.688 9.124 8.360 0.127 0.000 0.458 57 N N -0.985 117.821 118.700 0.177 0.000 2.396 57 N HA -0.259 4.557 4.740 0.127 0.000 0.180 57 N C 1.076 176.737 175.510 0.252 0.000 1.028 57 N CA 2.907 56.062 53.050 0.173 0.000 0.893 57 N CB -0.221 38.361 38.487 0.158 0.000 0.967 57 N HN 0.024 8.425 8.380 0.167 0.080 0.440 58 F N 0.548 120.594 119.950 0.160 0.000 2.274 58 F HA 0.048 4.850 4.527 0.458 0.000 0.288 58 F C 1.487 177.494 175.800 0.345 0.000 1.069 58 F CA 1.762 59.935 58.000 0.288 0.000 1.343 58 F CB 1.404 40.462 39.000 0.096 0.000 1.089 58 F HN -0.101 8.202 8.300 0.412 0.244 0.517 59 E N 0.702 121.217 120.200 0.525 0.000 2.347 59 E HA -0.276 4.252 4.350 0.296 0.000 0.196 59 E C 2.282 178.948 176.600 0.111 0.000 1.008 59 E CA 2.796 59.384 56.400 0.314 0.000 0.852 59 E CB -0.655 29.222 29.700 0.294 0.000 0.783 59 E HN 0.760 9.328 8.360 0.548 0.121 0.505 60 D N 0.954 121.413 120.400 0.099 0.000 2.116 60 D HA -0.265 4.403 4.640 0.047 0.000 0.193 60 D C 1.367 177.650 176.300 -0.029 0.000 0.998 60 D CA 3.080 57.103 54.000 0.039 0.000 0.836 60 D CB -0.036 40.791 40.800 0.045 0.000 0.951 60 D HN -0.097 8.239 8.370 0.156 0.128 0.449 61 V N -1.520 118.331 119.914 -0.106 0.000 3.563 61 V HA 0.134 4.178 4.120 -0.126 0.000 0.299 61 V C -0.328 175.631 176.094 -0.226 0.000 1.290 61 V CA -1.106 61.078 62.300 -0.192 0.000 1.201 61 V CB -0.095 31.554 31.823 -0.291 0.000 1.045 61 V HN -0.706 7.415 8.190 -0.114 0.000 0.425 62 G N 0.754 109.474 108.800 -0.134 0.000 2.357 62 G HA2 -0.475 3.531 3.960 -0.008 0.000 0.282 62 G HA3 -0.475 3.454 3.960 -0.052 0.000 0.282 62 G C -0.295 174.518 174.900 -0.146 0.000 0.910 62 G CA 0.953 46.004 45.100 -0.082 0.000 1.267 62 G HN -0.168 7.897 8.290 -0.069 0.184 0.476 63 H N 0.553 119.410 119.070 -0.355 0.000 3.193 63 H HA -0.293 4.062 4.556 -0.337 0.000 0.306 63 H C 0.006 175.251 175.328 -0.138 0.000 0.960 63 H CA 1.443 57.253 56.048 -0.397 0.000 1.375 63 H CB 0.439 29.633 29.762 -0.948 0.000 1.321 63 H HN -0.738 7.335 8.280 -0.345 0.000 0.578 64 S N 2.975 118.675 115.700 -0.000 0.000 2.566 64 S HA -0.164 4.306 4.470 0.000 0.000 0.280 64 S C 1.829 176.464 174.600 0.059 0.000 1.343 64 S CA 0.569 58.781 58.200 0.019 0.000 1.036 64 S CB 1.167 64.374 63.200 0.012 0.000 0.866 64 S HN 0.001 8.286 8.310 -0.041 0.000 0.526 65 T N 6.269 120.847 114.554 0.039 0.000 2.737 65 T HA -0.356 4.022 4.350 0.047 0.000 0.269 65 T C 1.173 175.895 174.700 0.038 0.000 1.040 65 T CA 3.263 65.386 62.100 0.038 0.000 1.142 65 T CB -0.103 68.778 68.868 0.021 0.000 0.861 65 T HN 0.466 8.720 8.240 0.024 0.000 0.456 66 D N -0.280 120.142 120.400 0.037 0.000 2.221 66 D HA -0.260 4.393 4.640 0.021 0.000 0.204 66 D C 1.529 177.857 176.300 0.046 0.000 0.982 66 D CA 2.851 56.871 54.000 0.035 0.000 0.857 66 D CB -0.855 39.968 40.800 0.039 0.000 0.934 66 D HN -0.366 8.020 8.370 0.034 0.004 0.475 67 A N -0.470 122.398 122.820 0.080 0.000 1.929 67 A HA -0.191 4.182 4.320 0.089 0.000 0.216 67 A C 1.991 179.611 177.584 0.060 0.000 1.176 67 A CA 2.834 54.936 52.037 0.108 0.000 0.628 67 A CB -0.477 18.653 19.000 0.217 0.000 0.816 67 A HN 0.349 8.383 8.150 0.086 0.168 0.444 68 R N -3.043 117.500 120.500 0.072 0.000 2.193 68 R HA -0.273 4.069 4.340 0.003 0.000 0.229 68 R C 2.358 178.631 176.300 -0.045 0.000 1.110 68 R CA 3.231 59.339 56.100 0.013 0.000 0.988 68 R CB -0.205 30.110 30.300 0.024 0.000 0.871 68 R HN -0.528 7.683 8.270 0.087 0.112 0.458 69 E N -1.558 118.626 120.200 -0.026 0.000 2.251 69 E HA -0.081 4.247 4.350 -0.038 0.000 0.194 69 E C 1.779 178.341 176.600 -0.063 0.000 0.964 69 E CA 1.449 57.827 56.400 -0.037 0.000 0.868 69 E CB 0.058 29.745 29.700 -0.021 0.000 0.828 69 E HN -0.623 7.586 8.360 -0.002 0.150 0.481 70 L N 1.921 123.109 121.223 -0.057 0.000 2.012 70 L HA -0.301 3.985 4.340 -0.089 0.000 0.210 70 L C 1.478 178.286 176.870 -0.104 0.000 1.073 70 L CA 2.935 57.731 54.840 -0.072 0.000 0.748 70 L CB -0.197 41.847 42.059 -0.025 0.000 0.891 70 L HN -0.039 7.976 8.230 -0.029 0.198 0.431 71 S N -2.691 112.894 115.700 -0.192 0.000 2.372 71 S HA -0.404 3.893 4.470 -0.289 0.000 0.227 71 S C 1.148 175.690 174.600 -0.096 0.000 1.044 71 S CA 3.748 61.717 58.200 -0.386 0.000 1.050 71 S CB -0.290 62.290 63.200 -1.033 0.000 0.901 71 S HN -0.338 7.854 8.310 -0.196 0.000 0.447 72 K N -1.330 119.045 120.400 -0.043 0.000 2.077 72 K HA -0.314 4.109 4.320 0.172 0.000 0.213 72 K C 2.213 178.812 176.600 -0.002 0.000 1.051 72 K CA 2.687 59.002 56.287 0.047 0.000 0.929 72 K CB 0.028 32.524 32.500 -0.007 0.000 0.715 72 K HN -0.148 7.972 8.250 -0.097 0.072 0.451 73 T N 0.631 115.118 114.554 -0.111 0.000 2.674 73 T HA -0.272 3.975 4.350 -0.172 0.000 0.265 73 T C 2.218 176.789 174.700 -0.216 0.000 1.039 73 T CA 3.986 65.944 62.100 -0.237 0.000 1.150 73 T CB 0.112 68.726 68.868 -0.424 0.000 0.864 73 T HN -0.544 7.536 8.240 -0.134 0.080 0.427 74 Y N -0.003 120.277 120.300 -0.033 0.000 3.007 74 Y HA 0.032 4.596 4.550 0.024 0.000 0.390 74 Y C -1.357 174.631 175.900 0.147 0.000 1.065 74 Y CA -1.085 57.023 58.100 0.013 0.000 1.845 74 Y CB -2.493 35.908 38.460 -0.099 0.000 1.828 74 Y HN -0.445 7.717 8.280 -0.111 0.052 0.458 75 I N -0.986 119.706 120.570 0.202 0.000 2.797 75 I HA -0.081 4.222 4.170 0.221 0.000 0.310 75 I C -1.024 175.066 176.117 -0.046 0.000 0.990 75 I CA -0.491 60.867 61.300 0.097 0.000 1.228 75 I CB 2.031 40.028 38.000 -0.004 0.000 1.406 75 I HN -0.253 7.916 8.210 0.086 0.093 0.534 76 I N 3.985 124.400 120.570 -0.258 0.000 3.859 76 I HA 0.326 4.404 4.170 -0.153 0.000 0.266 76 I C -1.624 174.126 176.117 -0.613 0.000 1.132 76 I CA -0.721 60.386 61.300 -0.322 0.000 1.361 76 I CB 2.645 40.482 38.000 -0.271 0.000 1.690 76 I HN 0.126 8.073 8.210 -0.438 0.000 0.424 77 G N -2.106 106.144 108.800 -0.916 0.000 2.550 77 G HA2 0.319 3.865 3.960 -0.689 0.000 0.293 77 G HA3 0.319 3.372 3.960 -1.511 0.000 0.293 77 G C -3.140 171.252 174.900 -0.846 0.000 1.402 77 G CA 0.302 44.797 45.100 -1.009 0.000 0.784 77 G HN -0.937 6.818 8.290 -0.893 0.000 0.482 78 E N -1.778 118.025 120.200 -0.662 0.000 2.231 78 E HA 0.339 4.353 4.350 -0.560 0.000 0.277 78 E C -1.603 174.843 176.600 -0.257 0.000 0.999 78 E CA -1.562 54.530 56.400 -0.514 0.000 0.827 78 E CB 2.424 31.798 29.700 -0.543 0.000 1.101 78 E HN 0.148 8.135 8.360 -0.623 0.000 0.393 79 L N 4.743 125.899 121.223 -0.113 0.000 2.305 79 L HA 0.223 4.872 4.340 0.134 -0.229 0.281 79 L C 0.184 177.261 176.870 0.346 0.000 1.085 79 L CA -1.088 53.829 54.840 0.130 0.000 0.813 79 L CB 0.307 42.428 42.059 0.103 0.000 1.157 79 L HN 0.454 8.560 8.230 -0.206 0.000 0.436 80 H N 7.644 126.860 119.070 0.242 0.000 3.092 80 H HA -0.142 4.667 4.556 0.422 0.000 0.332 80 H C -0.382 174.995 175.328 0.083 0.000 1.029 80 H CA 1.981 58.168 56.048 0.233 0.000 1.376 80 H CB 1.573 31.400 29.762 0.109 0.000 1.329 80 H HN 0.252 8.772 8.280 0.400 0.000 0.598 81 P HA -0.065 4.013 4.420 -0.570 0.000 0.220 81 P C -0.053 177.112 177.300 -0.225 0.000 1.152 81 P CA 1.958 64.811 63.100 -0.412 0.000 0.812 81 P CB 0.424 31.884 31.700 -0.400 0.000 0.792 82 D N -3.076 117.254 120.400 -0.117 0.000 2.370 82 D HA 0.053 4.681 4.640 -0.020 0.000 0.230 82 D C -0.698 175.692 176.300 0.150 0.000 1.143 82 D CA 0.025 54.067 54.000 0.069 0.000 0.834 82 D CB -0.340 40.560 40.800 0.165 0.000 0.944 82 D HN -0.577 7.594 8.370 -0.332 0.000 0.504 83 D N -2.189 118.286 120.400 0.126 0.000 2.626 83 D HA 0.208 4.898 4.640 0.084 0.000 0.274 83 D C 1.784 178.112 176.300 0.046 0.000 1.045 83 D CA 1.684 55.745 54.000 0.102 0.000 0.925 83 D CB 2.285 43.175 40.800 0.149 0.000 1.260 83 D HN -0.706 7.515 8.370 0.064 0.187 0.490 84 R N 0.512 121.019 120.500 0.012 0.000 2.127 84 R HA -0.185 4.169 4.340 0.024 0.000 0.238 84 R C 2.122 178.416 176.300 -0.010 0.000 1.134 84 R CA 3.030 59.126 56.100 -0.007 0.000 0.975 84 R CB -0.639 29.623 30.300 -0.062 0.000 0.865 84 R HN -0.522 7.740 8.270 -0.013 0.000 0.447 85 S N -1.960 113.726 115.700 -0.023 0.000 2.754 85 S HA -0.028 4.433 4.470 -0.015 0.000 0.223 85 S C 0.223 174.824 174.600 0.001 0.000 0.951 85 S CA 0.801 58.992 58.200 -0.017 0.000 0.954 85 S CB -0.469 62.713 63.200 -0.030 0.000 0.780 85 S HN -0.259 8.020 8.310 -0.035 0.010 0.509 86 K N 0.880 121.287 120.400 0.012 0.000 2.276 86 K HA -0.040 4.288 4.320 0.014 0.000 0.198 86 K C 0.215 176.828 176.600 0.021 0.000 1.052 86 K CA 0.176 56.474 56.287 0.018 0.000 0.984 86 K CB 0.865 33.380 32.500 0.025 0.000 0.836 86 K HN -0.312 7.732 8.250 0.016 0.216 0.490 87 I N 0.034 120.619 120.570 0.025 0.000 6.697 87 I HA -0.468 3.724 4.170 0.035 0.000 0.126 87 I C -1.553 174.583 176.117 0.032 0.000 1.764 87 I CA 0.226 61.544 61.300 0.030 0.000 2.245 87 I CB -0.658 37.357 38.000 0.025 0.000 3.404 87 I HN -0.759 7.466 8.210 0.025 0.000 0.228 88 A N 1.144 123.985 122.820 0.035 0.000 2.547 88 A HA -0.251 4.086 4.320 0.028 0.000 0.269 88 A C -1.308 176.297 177.584 0.036 0.000 1.041 88 A CA 1.601 53.658 52.037 0.034 0.000 0.855 88 A CB -0.463 18.561 19.000 0.041 0.000 0.934 88 A HN 0.319 8.498 8.150 0.038 -0.007 0.521 89 K N 0.820 121.237 120.400 0.029 0.000 2.947 89 K HA 0.135 4.473 4.320 0.030 0.000 0.213 89 K C -2.069 174.544 176.600 0.023 0.000 2.404 89 K CA 0.809 57.113 56.287 0.029 0.000 1.481 89 K CB -0.369 32.150 32.500 0.032 0.000 2.676 89 K HN 0.492 8.757 8.250 0.025 0.000 0.516 90 P HA 0.170 4.600 4.420 0.017 0.000 0.232 90 P C -0.858 176.451 177.300 0.015 0.000 1.738 90 P CA -0.545 62.566 63.100 0.017 0.000 0.948 90 P CB -1.973 29.737 31.700 0.016 0.000 1.943 91 S N -0.809 114.900 115.700 0.015 0.000 3.639 91 S HA -0.376 4.102 4.470 0.013 0.000 0.692 91 S C 0.297 174.904 174.600 0.012 0.000 2.071 91 S CA 1.654 59.861 58.200 0.013 0.000 2.168 91 S CB 0.452 63.658 63.200 0.010 0.000 0.330 91 S HN 0.118 8.356 8.310 0.017 0.083 1.393 92 E N -0.843 119.363 120.200 0.010 0.000 2.288 92 E HA 0.157 4.512 4.350 0.009 0.000 0.200 92 E C 0.042 176.645 176.600 0.005 0.000 0.880 92 E CA 0.823 57.228 56.400 0.008 0.000 0.971 92 E CB 0.217 29.921 29.700 0.007 0.000 0.954 92 E HN 0.342 8.707 8.360 0.009 0.000 0.489 93 T N 1.306 115.863 114.554 0.004 0.000 3.156 93 T HA 0.116 4.467 4.350 0.002 0.000 0.236 93 T C 0.877 175.579 174.700 0.003 0.000 0.978 93 T CA 0.725 62.827 62.100 0.003 0.000 1.240 93 T CB 0.144 69.013 68.868 0.002 0.000 0.951 93 T HN -0.035 8.208 8.240 0.005 0.000 0.420 94 L N 0.000 121.225 121.223 0.004 0.000 2.949 94 L HA 0.000 4.343 4.340 0.004 0.000 0.249 94 L CA 0.000 54.843 54.840 0.004 0.000 0.813 94 L CB 0.000 42.062 42.059 0.005 0.000 0.961 94 L HN 0.000 8.233 8.230 0.004 0.000 0.502