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 1cn7_13_A DATA FIRST_RESID 2 DATA SEQUENCE APVKSQESIN QKLALVIKSG KYTLGYKSTV KSLRQGKSKL IIIAANTPVL DATA SEQUENCE RKSELEYYAM LSKTKVYYFQ GGNNELGTAV GKLFRVGVVS ILEAGDSDIL DATA SEQUENCE TTLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 4.329 4.320 0.014 0.000 0.244 2 A C 0.000 177.594 177.584 0.017 0.000 1.274 2 A CA 0.000 52.049 52.037 0.021 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 P HA -0.245 4.175 4.420 -0.001 0.000 0.233 3 P C -0.681 176.627 177.300 0.013 0.000 1.157 3 P CA 1.628 64.732 63.100 0.005 0.000 0.764 3 P CB -0.705 30.996 31.700 0.001 0.000 0.798 4 V N -0.652 119.272 119.914 0.018 0.000 2.284 4 V HA -0.153 3.978 4.120 0.019 0.000 0.236 4 V C 1.187 177.297 176.094 0.026 0.000 1.044 4 V CA 2.126 64.439 62.300 0.021 0.000 1.019 4 V CB 0.603 32.439 31.823 0.021 0.000 0.657 4 V HN -0.007 8.060 8.190 0.019 0.134 0.465 5 K N 1.345 121.770 120.400 0.041 0.000 2.408 5 K HA -0.132 4.239 4.320 0.085 0.000 0.231 5 K C 0.158 176.787 176.600 0.048 0.000 1.261 5 K CA -0.183 56.147 56.287 0.072 0.000 1.193 5 K CB -1.370 31.188 32.500 0.096 0.000 1.431 5 K HN -0.085 8.188 8.250 0.039 0.000 0.243 6 S N 5.994 121.690 115.700 -0.008 0.000 3.110 6 S HA -0.143 4.415 4.470 -0.020 -0.100 0.253 6 S C -0.016 174.508 174.600 -0.127 0.000 1.074 6 S CA 0.518 58.689 58.200 -0.049 0.000 1.201 6 S CB -1.467 61.715 63.200 -0.030 0.000 0.889 6 S HN 0.217 8.457 8.310 -0.003 0.067 0.490 7 Q N 1.917 121.699 119.800 -0.030 0.000 2.002 7 Q HA -0.405 3.972 4.340 0.061 0.000 0.204 7 Q C 1.187 177.230 176.000 0.072 0.000 0.988 7 Q CA 4.141 60.011 55.803 0.111 0.000 0.843 7 Q CB -0.186 28.717 28.738 0.274 0.000 0.908 7 Q HN 0.166 8.336 8.270 0.045 0.128 0.420 8 E N -1.774 118.455 120.200 0.048 0.000 2.049 8 E HA -0.371 4.007 4.350 0.046 0.000 0.198 8 E C 2.172 178.768 176.600 -0.007 0.000 1.007 8 E CA 3.280 59.697 56.400 0.028 0.000 0.809 8 E CB -1.689 28.022 29.700 0.019 0.000 0.749 8 E HN 0.581 8.969 8.360 0.047 0.000 0.450 9 S N 0.915 116.593 115.700 -0.038 0.000 2.348 9 S HA -0.281 4.160 4.470 -0.048 0.000 0.221 9 S C 2.019 176.559 174.600 -0.100 0.000 1.033 9 S CA 3.162 61.324 58.200 -0.064 0.000 1.010 9 S CB -0.666 62.494 63.200 -0.067 0.000 0.891 9 S HN -0.318 7.972 8.310 -0.035 0.000 0.442 10 I N 3.304 123.777 120.570 -0.162 0.000 2.179 10 I HA -0.408 3.624 4.170 -0.229 0.000 0.242 10 I C 1.199 177.266 176.117 -0.085 0.000 1.088 10 I CA 2.208 63.378 61.300 -0.217 0.000 1.357 10 I CB -0.666 37.077 38.000 -0.427 0.000 1.051 10 I HN -0.086 8.016 8.210 -0.180 0.000 0.409 11 N N 0.057 118.762 118.700 0.008 0.000 2.043 11 N HA -0.456 4.348 4.740 0.107 0.000 0.193 11 N C 1.878 177.393 175.510 0.009 0.000 1.037 11 N CA 3.879 56.973 53.050 0.073 0.000 0.851 11 N CB 0.050 38.618 38.487 0.136 0.000 1.027 11 N HN 0.061 8.441 8.380 -0.000 0.000 0.422 12 Q N -0.278 119.517 119.800 -0.008 0.000 2.030 12 Q HA -0.356 3.973 4.340 -0.018 0.000 0.204 12 Q C 2.165 178.143 176.000 -0.037 0.000 0.986 12 Q CA 3.307 59.097 55.803 -0.021 0.000 0.843 12 Q CB -0.110 28.616 28.738 -0.020 0.000 0.904 12 Q HN 0.216 8.375 8.270 -0.004 0.108 0.420 13 K N -0.210 120.160 120.400 -0.051 0.000 2.097 13 K HA -0.264 4.026 4.320 -0.050 0.000 0.206 13 K C 2.512 179.075 176.600 -0.061 0.000 1.049 13 K CA 3.190 59.441 56.287 -0.060 0.000 0.933 13 K CB -0.155 32.297 32.500 -0.079 0.000 0.717 13 K HN -0.319 7.897 8.250 -0.057 0.000 0.442 14 L N -1.056 120.129 121.223 -0.064 0.000 2.056 14 L HA -0.325 3.979 4.340 -0.060 0.000 0.207 14 L C 1.331 178.155 176.870 -0.078 0.000 1.078 14 L CA 3.062 57.865 54.840 -0.060 0.000 0.749 14 L CB -0.136 41.900 42.059 -0.038 0.000 0.901 14 L HN 0.239 8.325 8.230 -0.064 0.106 0.433 15 A N -0.406 122.371 122.820 -0.072 0.000 1.898 15 A HA -0.329 3.909 4.320 -0.136 0.000 0.216 15 A C 1.811 179.351 177.584 -0.073 0.000 1.181 15 A CA 3.106 55.090 52.037 -0.090 0.000 0.620 15 A CB -0.764 18.196 19.000 -0.067 0.000 0.819 15 A HN 0.170 8.290 8.150 -0.050 0.000 0.442 16 L N -1.724 119.467 121.223 -0.052 0.000 2.042 16 L HA -0.414 3.906 4.340 -0.034 0.000 0.210 16 L C 2.022 178.871 176.870 -0.035 0.000 1.076 16 L CA 2.820 57.636 54.840 -0.039 0.000 0.749 16 L CB 0.060 42.098 42.059 -0.034 0.000 0.893 16 L HN 0.130 8.224 8.230 -0.049 0.107 0.432 17 V N -0.849 119.041 119.914 -0.039 0.000 2.233 17 V HA -0.522 3.591 4.120 -0.011 0.000 0.247 17 V C 1.833 177.915 176.094 -0.019 0.000 1.050 17 V CA 4.805 67.091 62.300 -0.024 0.000 1.010 17 V CB -0.034 31.776 31.823 -0.022 0.000 0.637 17 V HN -0.131 7.925 8.190 -0.047 0.106 0.444 18 I N -1.765 118.758 120.570 -0.079 0.000 2.399 18 I HA -0.626 3.517 4.170 -0.046 0.000 0.254 18 I C 1.895 177.985 176.117 -0.045 0.000 1.146 18 I CA 3.393 64.606 61.300 -0.145 0.000 1.412 18 I CB -0.426 37.306 38.000 -0.446 0.000 1.076 18 I HN 0.120 8.157 8.210 -0.106 0.110 0.432 19 K N -1.737 118.641 120.400 -0.037 0.000 2.127 19 K HA -0.277 4.036 4.320 -0.011 0.000 0.208 19 K C 0.976 177.589 176.600 0.021 0.000 1.047 19 K CA 2.599 58.881 56.287 -0.009 0.000 0.927 19 K CB 0.219 32.710 32.500 -0.015 0.000 0.716 19 K HN 0.129 8.326 8.250 -0.055 0.020 0.450 20 S N -6.548 109.171 115.700 0.032 0.000 2.800 20 S HA 0.115 4.617 4.470 0.053 0.000 0.266 20 S C -0.060 174.573 174.600 0.056 0.000 1.029 20 S CA 0.015 58.241 58.200 0.043 0.000 1.302 20 S CB 2.720 65.934 63.200 0.024 0.000 1.212 20 S HN -0.367 7.954 8.310 0.023 0.004 0.683 21 G N 3.397 112.237 108.800 0.068 0.000 2.516 21 G HA2 0.151 4.154 3.960 0.054 0.000 0.276 21 G HA3 0.151 4.200 3.960 0.073 -0.045 0.276 21 G C -1.516 173.467 174.900 0.139 0.000 1.390 21 G CA -0.306 44.842 45.100 0.081 0.000 1.050 21 G HN 0.251 8.476 8.290 0.057 0.099 0.519 22 K N -0.141 120.337 120.400 0.130 0.000 2.507 22 K HA 0.462 4.850 4.320 0.113 0.000 0.252 22 K C -1.585 175.094 176.600 0.133 0.000 0.943 22 K CA -0.659 55.688 56.287 0.100 0.000 0.808 22 K CB 2.272 34.777 32.500 0.008 0.000 1.142 22 K HN 0.349 8.544 8.250 0.095 0.112 0.426 23 Y N 0.313 120.618 120.300 0.009 0.000 2.662 23 Y HA 1.134 5.827 4.550 0.010 -0.137 0.335 23 Y C -1.440 174.471 175.900 0.019 0.000 1.066 23 Y CA -3.300 54.809 58.100 0.015 0.000 1.116 23 Y CB 2.858 41.333 38.460 0.026 0.000 1.308 23 Y HN 0.196 8.378 8.280 -0.164 0.000 0.502 24 T N -0.089 114.509 114.554 0.074 0.000 2.923 24 T HA 0.274 4.541 4.350 -0.137 0.000 0.311 24 T C -2.425 172.369 174.700 0.157 0.000 1.183 24 T CA -1.630 60.471 62.100 0.002 0.000 1.020 24 T CB 1.927 70.769 68.868 -0.043 0.000 1.165 24 T HN 0.682 9.063 8.240 0.235 0.000 0.482 25 L N 4.637 125.941 121.223 0.136 0.000 2.436 25 L HA 0.642 5.264 4.340 0.201 -0.161 0.268 25 L C -0.834 176.038 176.870 0.003 0.000 0.974 25 L CA -1.141 53.809 54.840 0.183 0.000 0.826 25 L CB 4.022 46.324 42.059 0.406 0.000 1.291 25 L HN 0.370 8.637 8.230 0.061 0.000 0.406 26 G N 1.879 110.653 108.800 -0.043 0.000 2.721 26 G HA2 -0.356 3.527 3.960 -0.130 0.000 0.686 26 G HA3 -0.356 3.451 3.960 -0.256 0.000 0.686 26 G C -1.313 173.582 174.900 -0.009 0.000 1.236 26 G CA -0.441 44.583 45.100 -0.127 0.000 0.786 26 G HN 0.366 8.686 8.290 0.050 0.000 0.616 27 Y N 3.599 123.859 120.300 -0.066 0.000 2.081 27 Y HA -0.587 3.972 4.550 0.017 0.000 0.280 27 Y C 1.129 177.016 175.900 -0.021 0.000 1.163 27 Y CA 4.393 62.485 58.100 -0.014 0.000 1.135 27 Y CB 0.368 38.827 38.460 -0.001 0.000 0.970 27 Y HN 0.391 8.764 8.280 0.155 0.000 0.498 28 K N -2.174 118.290 120.400 0.107 0.000 2.049 28 K HA -0.526 3.817 4.320 0.038 0.000 0.219 28 K C 2.231 178.783 176.600 -0.080 0.000 1.056 28 K CA 3.829 60.123 56.287 0.013 0.000 0.946 28 K CB -0.633 31.874 32.500 0.011 0.000 0.723 28 K HN 0.339 8.691 8.250 0.171 0.000 0.453 29 S N -0.736 114.918 115.700 -0.076 0.000 2.345 29 S HA -0.272 4.149 4.470 -0.082 0.000 0.220 29 S C 2.204 176.738 174.600 -0.110 0.000 1.031 29 S CA 3.325 61.475 58.200 -0.083 0.000 0.996 29 S CB -0.195 62.970 63.200 -0.059 0.000 0.882 29 S HN -0.352 7.841 8.310 -0.057 0.083 0.445 30 T N 3.808 118.292 114.554 -0.117 0.000 2.622 30 T HA -0.354 3.939 4.350 -0.095 0.000 0.266 30 T C 1.499 176.062 174.700 -0.228 0.000 1.047 30 T CA 3.952 65.970 62.100 -0.136 0.000 1.159 30 T CB -0.110 68.697 68.868 -0.102 0.000 0.863 30 T HN -0.116 8.064 8.240 -0.100 0.000 0.422 31 V N 1.639 121.344 119.914 -0.349 0.000 2.250 31 V HA -0.582 3.153 4.120 -0.642 0.000 0.250 31 V C 1.625 177.446 176.094 -0.454 0.000 1.060 31 V CA 5.287 67.283 62.300 -0.506 0.000 1.030 31 V CB -0.597 30.948 31.823 -0.464 0.000 0.643 31 V HN 0.248 8.202 8.190 -0.394 0.000 0.445 32 K N -0.592 119.645 120.400 -0.272 0.000 2.032 32 K HA -0.388 3.810 4.320 -0.204 0.000 0.209 32 K C 2.340 178.835 176.600 -0.175 0.000 1.048 32 K CA 2.831 59.000 56.287 -0.196 0.000 0.927 32 K CB -0.600 31.823 32.500 -0.127 0.000 0.712 32 K HN -0.031 8.085 8.250 -0.223 0.000 0.441 33 S N 0.162 115.770 115.700 -0.154 0.000 2.368 33 S HA -0.268 4.144 4.470 -0.096 0.000 0.224 33 S C 1.938 176.471 174.600 -0.112 0.000 1.029 33 S CA 3.795 61.927 58.200 -0.114 0.000 0.988 33 S CB -0.100 63.045 63.200 -0.091 0.000 0.838 33 S HN -0.286 7.850 8.310 -0.160 0.077 0.462 34 L N -0.807 120.327 121.223 -0.149 0.000 2.109 34 L HA -0.259 4.051 4.340 -0.051 0.000 0.207 34 L C 2.750 179.545 176.870 -0.126 0.000 1.086 34 L CA 2.495 57.269 54.840 -0.110 0.000 0.760 34 L CB -0.442 41.571 42.059 -0.077 0.000 0.910 34 L HN 0.317 8.323 8.230 -0.194 0.108 0.437 35 R N -1.230 119.116 120.500 -0.257 0.000 2.152 35 R HA -0.320 3.964 4.340 -0.094 0.000 0.232 35 R C 2.215 178.465 176.300 -0.083 0.000 1.117 35 R CA 2.558 58.552 56.100 -0.177 0.000 0.981 35 R CB -0.350 29.798 30.300 -0.254 0.000 0.870 35 R HN 0.086 8.128 8.270 -0.380 0.000 0.451 36 Q N -3.517 116.233 119.800 -0.085 0.000 2.466 36 Q HA -0.091 4.224 4.340 -0.041 0.000 0.210 36 Q C 1.133 177.112 176.000 -0.034 0.000 0.961 36 Q CA 0.538 56.310 55.803 -0.053 0.000 0.953 36 Q CB 0.076 28.779 28.738 -0.058 0.000 1.011 36 Q HN -0.498 7.595 8.270 -0.115 0.108 0.516 37 G N -0.244 108.540 108.800 -0.027 0.000 2.302 37 G HA2 -0.446 3.571 3.960 0.004 0.000 0.263 37 G HA3 -0.446 3.511 3.960 -0.005 0.000 0.263 37 G C 0.003 174.898 174.900 -0.009 0.000 0.995 37 G CA 1.384 46.479 45.100 -0.008 0.000 0.622 37 G HN 0.504 8.562 8.290 -0.036 0.211 0.538 38 K N 1.790 122.180 120.400 -0.017 0.000 2.444 38 K HA -0.002 4.312 4.320 -0.010 0.000 0.193 38 K C -0.059 176.535 176.600 -0.011 0.000 1.024 38 K CA -1.067 55.212 56.287 -0.014 0.000 1.077 38 K CB 0.120 32.610 32.500 -0.017 0.000 0.833 38 K HN -0.306 7.809 8.250 -0.023 0.121 0.517 39 S N -1.568 114.126 115.700 -0.011 0.000 2.580 39 S HA -0.208 4.260 4.470 -0.003 0.000 0.261 39 S C 0.230 174.829 174.600 -0.000 0.000 1.366 39 S CA 0.971 59.169 58.200 -0.004 0.000 0.996 39 S CB 0.445 63.643 63.200 -0.002 0.000 0.902 39 S HN -0.353 7.885 8.310 -0.014 0.064 0.566 40 K N -0.971 119.430 120.400 0.002 0.000 2.567 40 K HA 0.302 4.621 4.320 -0.002 0.000 0.218 40 K C -1.915 174.684 176.600 -0.003 0.000 1.440 40 K CA -0.433 55.853 56.287 -0.001 0.000 0.995 40 K CB 3.567 36.065 32.500 -0.004 0.000 1.186 40 K HN 0.549 8.802 8.250 0.005 0.000 0.593 41 L N -0.271 120.952 121.223 0.000 0.000 2.438 41 L HA 0.724 5.220 4.340 -0.006 -0.160 0.270 41 L C -2.899 173.979 176.870 0.013 0.000 0.972 41 L CA -1.051 53.787 54.840 -0.003 0.000 0.831 41 L CB 3.208 45.254 42.059 -0.022 0.000 1.273 41 L HN -0.390 7.844 8.230 0.007 0.000 0.405 42 I N 0.964 121.542 120.570 0.014 0.000 2.493 42 I HA 0.734 5.053 4.170 0.043 -0.123 0.298 42 I C -2.169 173.978 176.117 0.050 0.000 0.998 42 I CA -2.199 59.118 61.300 0.027 0.000 1.137 42 I CB 3.340 41.349 38.000 0.014 0.000 1.310 42 I HN 1.112 9.217 8.210 0.004 0.107 0.445 43 I N 2.699 123.328 120.570 0.098 0.000 2.474 43 I HA 0.557 5.027 4.170 0.228 -0.164 0.294 43 I C -1.075 175.136 176.117 0.156 0.000 1.005 43 I CA -2.869 58.542 61.300 0.184 0.000 1.113 43 I CB 2.428 40.584 38.000 0.260 0.000 1.289 43 I HN 0.836 8.988 8.210 0.093 0.114 0.436 44 I N 6.182 126.851 120.570 0.165 0.000 2.537 44 I HA 0.186 4.461 4.170 0.176 0.000 0.276 44 I C -1.804 174.434 176.117 0.202 0.000 1.063 44 I CA -0.665 60.747 61.300 0.187 0.000 1.144 44 I CB -0.009 38.131 38.000 0.233 0.000 1.252 44 I HN 0.927 9.241 8.210 0.174 0.000 0.480 45 A N 4.894 127.787 122.820 0.122 0.000 3.159 45 A HA 0.383 4.734 4.320 -0.053 -0.063 0.301 45 A C -2.049 175.521 177.584 -0.023 0.000 1.271 45 A CA -1.149 50.857 52.037 -0.052 0.000 0.998 45 A CB 0.305 19.106 19.000 -0.332 0.000 1.101 45 A HN 0.710 8.821 8.150 0.133 0.119 0.610 46 A N -2.031 120.822 122.820 0.054 0.000 2.539 46 A HA 0.263 4.603 4.320 0.033 0.000 0.296 46 A C -1.538 176.084 177.584 0.062 0.000 1.073 46 A CA -0.866 51.207 52.037 0.060 0.000 0.700 46 A CB 3.263 22.321 19.000 0.098 0.000 1.296 46 A HN -0.392 7.745 8.150 0.100 0.073 0.405 47 N N 2.458 121.179 118.700 0.034 0.000 2.670 47 N HA 0.039 5.009 4.740 0.016 -0.220 0.296 47 N C -0.070 175.449 175.510 0.015 0.000 1.216 47 N CA 0.760 53.821 53.050 0.017 0.000 1.123 47 N CB -0.748 37.741 38.487 0.002 0.000 1.459 47 N HN 0.375 8.771 8.380 0.027 0.000 0.509 48 T N 4.473 119.050 114.554 0.039 0.000 2.929 48 T HA 0.318 4.684 4.350 0.026 0.000 0.331 48 T C -1.834 172.876 174.700 0.017 0.000 1.120 48 T CA -2.244 59.888 62.100 0.054 0.000 0.973 48 T CB 0.649 69.609 68.868 0.153 0.000 1.036 48 T HN -0.321 7.914 8.240 0.055 0.038 0.502 49 P HA 0.205 4.604 4.420 -0.036 0.000 0.275 49 P C 0.597 177.884 177.300 -0.022 0.000 1.266 49 P CA -0.875 62.209 63.100 -0.027 0.000 0.793 49 P CB 0.897 32.576 31.700 -0.035 0.000 1.074 50 V N 0.910 120.804 119.914 -0.034 0.000 2.282 50 V HA -0.469 3.618 4.120 -0.055 0.000 0.249 50 V C 2.191 178.279 176.094 -0.009 0.000 1.057 50 V CA 4.389 66.669 62.300 -0.034 0.000 1.032 50 V CB -0.680 31.121 31.823 -0.037 0.000 0.645 50 V HN 0.205 8.372 8.190 -0.040 0.000 0.447 51 L N -2.424 118.794 121.223 -0.008 0.000 2.056 51 L HA -0.185 4.154 4.340 -0.002 0.000 0.207 51 L C 2.900 179.791 176.870 0.035 0.000 1.078 51 L CA 3.382 58.222 54.840 0.001 0.000 0.749 51 L CB -1.832 40.218 42.059 -0.014 0.000 0.901 51 L HN -0.049 8.170 8.230 -0.017 0.000 0.433 52 R N -0.576 119.949 120.500 0.041 0.000 2.073 52 R HA -0.308 4.123 4.340 0.152 0.000 0.234 52 R C 2.351 178.789 176.300 0.230 0.000 1.134 52 R CA 3.003 59.166 56.100 0.106 0.000 0.952 52 R CB -0.474 29.811 30.300 -0.024 0.000 0.850 52 R HN -0.453 7.822 8.270 0.008 0.000 0.433 53 K N -0.929 119.572 120.400 0.168 0.000 2.026 53 K HA -0.275 4.254 4.320 0.347 0.000 0.208 53 K C 2.352 179.083 176.600 0.218 0.000 1.048 53 K CA 3.166 59.594 56.287 0.235 0.000 0.929 53 K CB -0.951 31.613 32.500 0.107 0.000 0.713 53 K HN 0.336 8.533 8.250 0.092 0.108 0.439 54 S N 1.172 116.945 115.700 0.123 0.000 2.399 54 S HA -0.335 4.211 4.470 0.128 0.000 0.231 54 S C 1.958 176.601 174.600 0.072 0.000 1.022 54 S CA 4.702 62.961 58.200 0.098 0.000 0.983 54 S CB -0.380 62.850 63.200 0.050 0.000 0.803 54 S HN -0.163 8.195 8.310 0.080 0.000 0.480 55 E N 2.652 122.875 120.200 0.038 0.000 2.051 55 E HA -0.300 3.884 4.350 -0.276 0.000 0.192 55 E C 2.115 178.632 176.600 -0.138 0.000 0.991 55 E CA 3.189 59.523 56.400 -0.112 0.000 0.799 55 E CB -0.052 29.670 29.700 0.038 0.000 0.748 55 E HN -0.172 8.236 8.360 0.079 0.000 0.449 56 L N -1.524 119.778 121.223 0.132 0.000 2.046 56 L HA -0.404 4.125 4.340 0.316 0.000 0.208 56 L C 2.192 179.152 176.870 0.149 0.000 1.077 56 L CA 3.586 58.540 54.840 0.191 0.000 0.747 56 L CB -0.444 41.730 42.059 0.191 0.000 0.896 56 L HN -0.367 7.995 8.230 0.220 0.000 0.432 57 E N -0.558 119.732 120.200 0.150 0.000 2.085 57 E HA -0.471 3.943 4.350 0.106 0.000 0.194 57 E C 2.030 178.678 176.600 0.080 0.000 0.994 57 E CA 3.385 59.864 56.400 0.132 0.000 0.801 57 E CB -0.021 29.797 29.700 0.197 0.000 0.743 57 E HN 0.378 8.850 8.360 0.186 0.000 0.453 58 Y N 1.030 121.274 120.300 -0.093 0.000 2.128 58 Y HA -0.424 4.078 4.550 -0.079 0.000 0.284 58 Y C 2.016 177.846 175.900 -0.117 0.000 1.154 58 Y CA 3.972 61.977 58.100 -0.159 0.000 1.149 58 Y CB 0.129 38.411 38.460 -0.296 0.000 0.976 58 Y HN 0.103 8.347 8.280 0.127 0.112 0.505 59 Y N -2.715 117.712 120.300 0.211 0.000 2.181 59 Y HA -0.457 4.166 4.550 0.121 0.000 0.288 59 Y C 2.056 177.964 175.900 0.014 0.000 1.146 59 Y CA 2.536 60.695 58.100 0.099 0.000 1.164 59 Y CB -1.204 37.291 38.460 0.059 0.000 0.982 59 Y HN 0.149 8.321 8.280 -0.179 0.000 0.515 60 A N 0.721 123.630 122.820 0.150 0.000 1.908 60 A HA -0.340 4.016 4.320 0.060 0.000 0.218 60 A C 2.079 179.669 177.584 0.009 0.000 1.181 60 A CA 2.773 54.847 52.037 0.062 0.000 0.627 60 A CB -0.689 18.336 19.000 0.041 0.000 0.818 60 A HN 0.676 8.817 8.150 0.170 0.110 0.445 61 M N -0.679 118.899 119.600 -0.038 0.000 2.159 61 M HA -0.422 4.016 4.480 -0.070 0.000 0.263 61 M C 1.890 178.120 176.300 -0.117 0.000 1.063 61 M CA 3.864 59.100 55.300 -0.106 0.000 1.110 61 M CB 0.118 32.597 32.600 -0.202 0.000 1.374 61 M HN 0.024 8.188 8.290 -0.030 0.107 0.411 62 L N -2.013 119.147 121.223 -0.106 0.000 1.961 62 L HA -0.354 3.938 4.340 -0.080 0.000 0.210 62 L C 1.912 178.780 176.870 -0.003 0.000 1.072 62 L CA 2.829 57.643 54.840 -0.043 0.000 0.749 62 L CB -0.084 42.004 42.059 0.049 0.000 0.889 62 L HN 0.054 8.143 8.230 -0.098 0.083 0.432 63 S N -2.965 112.750 115.700 0.025 0.000 3.227 63 S HA -0.036 4.504 4.470 0.011 -0.063 0.249 63 S C -0.465 174.137 174.600 0.004 0.000 1.322 63 S CA -1.015 57.195 58.200 0.017 0.000 1.253 63 S CB -1.305 61.910 63.200 0.025 0.000 1.076 63 S HN 0.283 8.626 8.310 0.055 0.000 0.471 64 K N 4.539 124.936 120.400 -0.006 0.000 2.281 64 K HA -0.245 4.213 4.320 -0.017 -0.149 0.255 64 K C -0.348 176.249 176.600 -0.005 0.000 1.300 64 K CA 1.830 58.110 56.287 -0.011 0.000 1.289 64 K CB -1.632 30.859 32.500 -0.015 0.000 0.778 64 K HN -0.243 7.901 8.250 -0.010 0.100 0.500 65 T N 6.250 120.803 114.554 -0.002 0.000 2.893 65 T HA 0.371 4.857 4.350 -0.001 -0.136 0.293 65 T C -1.218 173.482 174.700 -0.000 0.000 1.027 65 T CA -0.907 61.194 62.100 0.001 0.000 0.988 65 T CB 3.198 72.072 68.868 0.009 0.000 1.043 65 T HN 0.534 8.666 8.240 -0.002 0.107 0.461 66 K N 6.577 126.976 120.400 -0.002 0.000 2.270 66 K HA 0.179 4.501 4.320 0.004 0.000 0.276 66 K C -1.374 175.222 176.600 -0.007 0.000 1.023 66 K CA -1.124 55.163 56.287 0.000 0.000 0.955 66 K CB 1.207 33.707 32.500 0.001 0.000 0.975 66 K HN 0.652 8.899 8.250 -0.004 0.000 0.471 67 V N 3.946 123.844 119.914 -0.026 0.000 2.483 67 V HA 0.273 4.450 4.120 -0.118 -0.128 0.295 67 V C -0.588 175.454 176.094 -0.087 0.000 1.035 67 V CA -0.355 61.869 62.300 -0.127 0.000 0.896 67 V CB 1.461 33.142 31.823 -0.237 0.000 0.986 67 V HN 0.068 8.253 8.190 -0.008 0.000 0.447 68 Y N 8.744 128.873 120.300 -0.285 0.000 2.488 68 Y HA 0.286 4.766 4.550 -0.117 0.000 0.330 68 Y C -2.159 173.662 175.900 -0.132 0.000 1.013 68 Y CA -1.471 56.533 58.100 -0.160 0.000 1.304 68 Y CB 2.848 41.271 38.460 -0.063 0.000 1.098 68 Y HN 0.502 8.745 8.280 -0.061 0.000 0.498 69 Y N 8.108 128.341 120.300 -0.112 0.000 2.603 69 Y HA 0.029 4.727 4.550 0.048 -0.119 0.341 69 Y C 0.078 175.929 175.900 -0.082 0.000 1.272 69 Y CA -0.924 57.146 58.100 -0.050 0.000 1.891 69 Y CB -2.171 36.266 38.460 -0.038 0.000 1.910 69 Y HN 0.636 8.764 8.280 -0.254 0.000 0.432 70 F N 5.740 125.639 119.950 -0.085 0.000 2.869 70 F HA 0.042 4.464 4.527 -0.175 0.000 0.298 70 F C -0.875 174.948 175.800 0.038 0.000 1.235 70 F CA -3.277 54.692 58.000 -0.052 0.000 1.402 70 F CB -0.888 38.191 39.000 0.131 0.000 1.142 70 F HN -0.098 8.269 8.300 0.284 0.104 0.529 71 Q N 2.306 122.205 119.800 0.165 0.000 2.226 71 Q HA -0.252 4.099 4.340 0.018 0.000 0.204 71 Q C 1.423 177.435 176.000 0.021 0.000 0.975 71 Q CA 1.965 57.804 55.803 0.060 0.000 0.866 71 Q CB -0.250 28.527 28.738 0.065 0.000 0.915 71 Q HN -0.478 7.797 8.270 0.185 0.106 0.440 72 G N -1.099 107.762 108.800 0.101 0.000 3.392 72 G HA2 0.021 4.008 3.960 0.045 0.000 0.247 72 G HA3 0.021 4.072 3.960 0.152 0.000 0.247 72 G C -1.484 173.472 174.900 0.094 0.000 1.161 72 G CA -0.348 44.817 45.100 0.107 0.000 1.739 72 G HN 0.378 8.752 8.290 0.170 0.018 0.619 73 G N -0.903 107.727 108.800 -0.282 0.000 4.802 73 G HA2 0.134 3.932 3.960 -0.473 0.000 0.238 73 G HA3 0.134 2.710 3.960 -2.399 -0.056 0.238 73 G C -0.671 173.897 174.900 -0.554 0.000 0.974 73 G CA 0.313 44.893 45.100 -0.867 0.000 0.798 73 G HN -0.198 7.833 8.290 -0.219 0.127 0.301 74 N N 1.085 119.627 118.700 -0.263 0.000 2.258 74 N HA -0.415 4.439 4.740 -0.142 -0.200 0.187 74 N C 0.460 175.909 175.510 -0.101 0.000 1.012 74 N CA 2.776 55.740 53.050 -0.144 0.000 0.870 74 N CB 0.319 38.763 38.487 -0.071 0.000 0.977 74 N HN -0.132 8.134 8.380 -0.190 0.000 0.434 75 N N -5.299 113.338 118.700 -0.105 0.000 2.325 75 N HA 0.009 4.843 4.740 -0.045 -0.121 0.220 75 N C 1.292 176.754 175.510 -0.079 0.000 1.176 75 N CA 1.184 54.194 53.050 -0.066 0.000 0.861 75 N CB 0.167 38.633 38.487 -0.036 0.000 1.230 75 N HN -0.057 8.210 8.380 -0.126 0.038 0.479 76 E N 2.436 122.573 120.200 -0.103 0.000 2.070 76 E HA -0.411 3.929 4.350 -0.017 0.000 0.197 76 E C 1.799 178.382 176.600 -0.029 0.000 1.004 76 E CA 3.174 59.543 56.400 -0.052 0.000 0.805 76 E CB -0.676 29.013 29.700 -0.018 0.000 0.744 76 E HN -0.015 8.270 8.360 -0.125 0.000 0.451 77 L N -0.167 120.992 121.223 -0.106 0.000 2.265 77 L HA 0.043 4.661 4.340 0.139 -0.195 0.215 77 L C 1.758 178.626 176.870 -0.004 0.000 1.117 77 L CA 1.851 56.700 54.840 0.015 0.000 0.782 77 L CB -0.233 41.824 42.059 -0.004 0.000 0.914 77 L HN -0.327 7.727 8.230 -0.293 0.000 0.441 78 G N -3.322 105.451 108.800 -0.045 0.000 2.501 78 G HA2 -0.342 3.551 3.960 -0.111 0.000 0.220 78 G HA3 -0.342 3.612 3.960 -0.094 -0.051 0.220 78 G C 0.509 175.361 174.900 -0.080 0.000 1.114 78 G CA 2.082 47.132 45.100 -0.083 0.000 0.757 78 G HN -0.081 8.017 8.290 -0.060 0.155 0.559 79 T N 2.957 117.487 114.554 -0.040 0.000 2.708 79 T HA -0.393 3.933 4.350 -0.041 0.000 0.266 79 T C 1.697 176.374 174.700 -0.039 0.000 1.037 79 T CA 4.141 66.223 62.100 -0.030 0.000 1.146 79 T CB -0.480 68.388 68.868 0.000 0.000 0.865 79 T HN -0.233 7.822 8.240 -0.022 0.172 0.435 80 A N 0.953 123.757 122.820 -0.028 0.000 1.841 80 A HA -0.203 4.080 4.320 -0.061 0.000 0.214 80 A C 0.667 178.189 177.584 -0.103 0.000 1.195 80 A CA 2.674 54.678 52.037 -0.055 0.000 0.611 80 A CB -0.127 18.857 19.000 -0.026 0.000 0.835 80 A HN -0.287 7.974 8.150 0.002 -0.109 0.443 81 V N -5.561 114.295 119.914 -0.097 0.000 5.941 81 V HA 0.246 4.266 4.120 -0.167 0.000 0.274 81 V C -0.258 175.710 176.094 -0.210 0.000 1.530 81 V CA -1.582 60.644 62.300 -0.123 0.000 0.633 81 V CB 0.052 31.863 31.823 -0.020 0.000 1.404 81 V HN -0.058 8.099 8.190 -0.056 0.000 0.383 82 G N -2.478 106.091 108.800 -0.384 0.000 2.605 82 G HA2 0.056 3.725 3.960 -0.485 0.000 0.301 82 G HA3 0.056 2.995 3.960 -1.701 0.000 0.301 82 G C 0.079 174.443 174.900 -0.893 0.000 0.881 82 G CA -0.170 44.411 45.100 -0.864 0.000 1.553 82 G HN 0.199 8.348 8.290 -0.234 0.000 0.483 83 K N 5.807 125.947 120.400 -0.433 0.000 2.228 83 K HA -0.500 3.686 4.320 -0.223 0.000 0.205 83 K C 2.116 178.569 176.600 -0.245 0.000 1.045 83 K CA 3.548 59.675 56.287 -0.267 0.000 0.931 83 K CB -0.366 32.042 32.500 -0.153 0.000 0.727 83 K HN -0.262 7.795 8.250 -0.321 0.000 0.458 84 L N -1.349 119.699 121.223 -0.292 0.000 2.012 84 L HA -0.269 4.046 4.340 -0.042 0.000 0.210 84 L C 1.160 178.028 176.870 -0.003 0.000 1.073 84 L CA 2.854 57.631 54.840 -0.104 0.000 0.748 84 L CB -0.291 41.780 42.059 0.020 0.000 0.891 84 L HN -0.246 7.717 8.230 -0.387 0.035 0.431 85 F N -5.926 114.034 119.950 0.017 0.000 2.592 85 F HA 0.346 4.880 4.527 0.012 0.000 0.280 85 F C 1.424 177.229 175.800 0.008 0.000 1.083 85 F CA 0.093 58.102 58.000 0.016 0.000 1.365 85 F CB 0.359 39.375 39.000 0.026 0.000 1.100 85 F HN -0.306 7.453 8.300 -0.902 0.000 0.633 86 R N -5.753 114.732 120.500 -0.024 0.000 4.115 86 R HA -0.448 3.824 4.340 -0.113 0.000 0.417 86 R C -0.819 175.540 176.300 0.099 0.000 0.756 86 R CA 2.177 58.268 56.100 -0.015 0.000 1.709 86 R CB -1.396 28.881 30.300 -0.039 0.000 2.307 86 R HN 0.602 8.565 8.270 -0.511 0.000 0.451 87 V N -2.757 117.272 119.914 0.191 0.000 2.442 87 V HA -0.113 4.240 4.120 0.062 -0.196 0.272 87 V C 1.041 177.248 176.094 0.188 0.000 0.989 87 V CA -0.048 62.339 62.300 0.146 0.000 1.123 87 V CB -1.608 30.289 31.823 0.123 0.000 1.008 87 V HN -0.299 7.908 8.190 0.237 0.126 0.469 88 G N 8.709 117.568 108.800 0.100 0.000 3.458 88 G HA2 0.048 4.128 3.960 0.199 0.000 0.256 88 G HA3 0.048 4.042 3.960 0.057 0.000 0.256 88 G C -1.520 173.465 174.900 0.142 0.000 0.938 88 G CA -0.676 44.498 45.100 0.123 0.000 1.890 88 G HN 0.363 8.662 8.290 0.015 0.000 0.639 89 V N 6.138 126.148 119.914 0.160 0.000 2.372 89 V HA 0.446 4.860 4.120 0.155 -0.201 0.261 89 V C -1.792 174.391 176.094 0.149 0.000 1.055 89 V CA -0.683 61.709 62.300 0.153 0.000 0.930 89 V CB 0.158 32.082 31.823 0.168 0.000 1.031 89 V HN -0.263 7.966 8.190 0.176 0.066 0.479 90 V N 9.965 129.965 119.914 0.145 0.000 3.040 90 V HA 0.863 5.263 4.120 0.171 -0.177 0.312 90 V C -0.890 175.271 176.094 0.111 0.000 1.115 90 V CA -1.996 60.395 62.300 0.152 0.000 0.998 90 V CB 4.487 36.409 31.823 0.165 0.000 1.042 90 V HN 1.072 9.237 8.190 0.142 0.111 0.433 91 S N 1.729 117.495 115.700 0.110 0.000 2.588 91 S HA 0.738 5.371 4.470 0.069 -0.121 0.275 91 S C -1.836 172.823 174.600 0.099 0.000 1.130 91 S CA -0.881 57.365 58.200 0.077 0.000 0.855 91 S CB 3.937 67.158 63.200 0.034 0.000 1.116 91 S HN 0.568 8.967 8.310 0.147 0.000 0.472 92 I N 0.792 121.404 120.570 0.070 0.000 2.465 92 I HA 0.336 4.699 4.170 0.117 -0.123 0.291 92 I C -0.734 175.405 176.117 0.038 0.000 1.014 92 I CA -1.733 59.611 61.300 0.073 0.000 1.093 92 I CB 0.897 38.930 38.000 0.056 0.000 1.267 92 I HN 0.928 9.057 8.210 0.047 0.110 0.431 93 L N 5.583 126.827 121.223 0.035 0.000 2.453 93 L HA 0.189 4.533 4.340 0.006 0.000 0.190 93 L C -0.048 176.830 176.870 0.012 0.000 1.093 93 L CA 1.314 56.161 54.840 0.012 0.000 0.834 93 L CB 1.526 43.583 42.059 -0.003 0.000 1.090 93 L HN 0.855 9.119 8.230 0.056 0.000 0.489 94 E N -1.991 118.222 120.200 0.022 0.000 2.207 94 E HA 0.205 4.561 4.350 0.010 0.000 0.250 94 E C -1.336 175.281 176.600 0.028 0.000 0.890 94 E CA -2.426 53.985 56.400 0.019 0.000 0.749 94 E CB -0.085 29.624 29.700 0.014 0.000 1.193 94 E HN -0.616 7.764 8.360 0.034 0.000 0.423 95 A N 5.455 128.285 122.820 0.016 0.000 3.029 95 A HA 0.025 4.356 4.320 0.019 0.000 0.251 95 A C 0.367 177.956 177.584 0.008 0.000 1.749 95 A CA -0.654 51.390 52.037 0.011 0.000 1.386 95 A CB -1.317 17.682 19.000 -0.002 0.000 1.043 95 A HN 0.776 8.932 8.150 0.009 0.000 0.638 96 G N 0.036 108.846 108.800 0.016 0.000 3.186 96 G HA2 -0.200 3.765 3.960 0.007 0.000 0.214 96 G HA3 -0.200 3.770 3.960 0.016 0.000 0.214 96 G C -1.292 173.613 174.900 0.009 0.000 1.222 96 G CA 0.900 46.008 45.100 0.012 0.000 0.921 96 G HN 0.106 8.319 8.290 0.026 0.092 0.504 97 D N -0.944 119.458 120.400 0.004 0.000 2.714 97 D HA 0.043 4.683 4.640 -0.000 0.000 0.136 97 D C -0.735 175.560 176.300 -0.008 0.000 1.483 97 D CA 0.193 54.193 54.000 -0.001 0.000 1.530 97 D CB 1.157 41.958 40.800 0.001 0.000 1.795 97 D HN -0.336 7.918 8.370 0.002 0.117 0.226 98 S N -1.566 114.126 115.700 -0.014 0.000 2.681 98 S HA 0.200 4.659 4.470 -0.018 0.000 0.299 98 S C 0.407 174.993 174.600 -0.023 0.000 1.113 98 S CA -1.722 56.466 58.200 -0.020 0.000 1.013 98 S CB 1.497 64.681 63.200 -0.027 0.000 1.076 98 S HN -0.176 8.127 8.310 -0.013 0.000 0.534 99 D N 3.479 123.863 120.400 -0.027 0.000 2.323 99 D HA -0.008 4.619 4.640 -0.021 0.000 0.239 99 D C 0.832 177.111 176.300 -0.035 0.000 1.129 99 D CA 0.196 54.180 54.000 -0.027 0.000 0.865 99 D CB -1.179 39.606 40.800 -0.025 0.000 0.913 99 D HN 0.481 8.834 8.370 -0.028 0.000 0.517 100 I N 0.825 121.369 120.570 -0.044 0.000 2.113 100 I HA -0.509 3.615 4.170 -0.078 0.000 0.242 100 I C 0.891 176.970 176.117 -0.063 0.000 1.057 100 I CA 3.231 64.492 61.300 -0.066 0.000 1.314 100 I CB 0.208 38.162 38.000 -0.076 0.000 1.022 100 I HN -0.690 7.399 8.210 -0.040 0.097 0.408 101 L N -8.449 112.748 121.223 -0.043 0.000 2.362 101 L HA -0.259 4.055 4.340 -0.042 0.000 0.219 101 L C 1.368 178.221 176.870 -0.029 0.000 1.134 101 L CA 2.312 57.131 54.840 -0.034 0.000 0.807 101 L CB -1.068 40.980 42.059 -0.020 0.000 0.927 101 L HN -0.222 7.987 8.230 -0.034 0.000 0.447 102 T N -2.208 112.329 114.554 -0.028 0.000 3.023 102 T HA 0.058 4.395 4.350 -0.021 0.000 0.253 102 T C 1.159 175.841 174.700 -0.029 0.000 1.038 102 T CA 1.734 63.819 62.100 -0.024 0.000 0.962 102 T CB 0.267 69.124 68.868 -0.018 0.000 1.018 102 T HN 0.221 8.278 8.240 -0.031 0.164 0.521 103 T N 3.010 117.540 114.554 -0.039 0.000 2.812 103 T HA -0.145 4.184 4.350 -0.036 0.000 0.264 103 T C 1.077 175.749 174.700 -0.046 0.000 1.042 103 T CA 3.568 65.641 62.100 -0.045 0.000 1.140 103 T CB 0.114 68.946 68.868 -0.061 0.000 0.870 103 T HN -0.001 8.108 8.240 -0.044 0.104 0.445 104 L N -1.295 119.895 121.223 -0.056 0.000 2.607 104 L HA 0.087 4.398 4.340 -0.048 0.000 0.228 104 L C -0.250 176.605 176.870 -0.026 0.000 1.123 104 L CA -0.356 54.452 54.840 -0.053 0.000 0.890 104 L CB -0.411 41.593 42.059 -0.092 0.000 1.103 104 L HN -0.252 7.940 8.230 -0.063 0.000 0.468 105 A N 0.000 122.807 122.820 -0.022 0.000 2.254 105 A HA 0.000 4.394 4.320 -0.018 -0.085 0.244 105 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 105 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 105 A HN 0.000 8.065 8.150 -0.027 0.069 0.486