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 1eww_10_A DATA FIRST_RESID 1 DATA SEQUENCE DGScTNTNSQ LSANSKcEKS TLTNcYVDKS EVYGTTcTGS RFDGVTITTS DATA SEQUENCE TSTGSRISGP GcKISTcIIT GGVPAPSAAc KISGcTFSAN 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 4.614 4.640 -0.043 0.000 0.175 1 D C 0.000 176.277 176.300 -0.039 0.000 2.045 1 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 1 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 2 G N -2.143 106.630 108.800 -0.045 0.000 2.753 2 G HA2 0.033 3.972 3.960 -0.036 0.000 0.297 2 G HA3 0.033 4.047 3.960 -0.046 -0.082 0.297 2 G C -0.737 174.136 174.900 -0.045 0.000 1.430 2 G CA 0.034 45.109 45.100 -0.043 0.000 1.040 2 G HN -0.482 7.778 8.290 -0.050 0.000 0.530 3 S N 1.585 117.262 115.700 -0.038 0.000 4.159 3 S HA -0.374 4.077 4.470 -0.031 0.000 0.538 3 S C -0.323 174.252 174.600 -0.043 0.000 1.759 3 S CA 2.211 60.389 58.200 -0.037 0.000 4.135 3 S CB -0.078 63.098 63.200 -0.040 0.000 0.922 3 S HN 0.132 8.422 8.310 -0.033 0.000 0.455 4 c N 0.702 119.271 118.600 -0.053 0.000 2.726 4 c HA 0.292 4.828 4.570 -0.057 0.000 0.380 4 c C -0.691 173.354 174.090 -0.075 0.000 1.691 4 c CA 0.741 57.032 56.329 -0.063 0.000 2.388 4 c CB 1.093 43.563 42.510 -0.067 0.000 2.227 4 c HN 0.171 8.368 8.230 -0.055 0.000 0.647 5 T N 2.998 117.502 114.554 -0.083 0.000 3.514 5 T HA 0.089 4.384 4.350 -0.092 0.000 0.259 5 T C -1.801 172.842 174.700 -0.095 0.000 1.466 5 T CA 0.503 62.546 62.100 -0.095 0.000 1.562 5 T CB 0.018 68.817 68.868 -0.114 0.000 0.924 5 T HN 0.008 8.201 8.240 -0.079 0.000 0.678 6 N N 1.590 120.240 118.700 -0.084 0.000 2.765 6 N HA 0.347 5.023 4.740 -0.107 0.000 0.277 6 N C -1.344 174.120 175.510 -0.076 0.000 1.750 6 N CA -0.321 52.675 53.050 -0.089 0.000 0.827 6 N CB 1.788 40.227 38.487 -0.080 0.000 1.200 6 N HN -0.546 7.790 8.380 -0.074 0.000 0.494 7 T N 1.580 116.089 114.554 -0.074 0.000 3.123 7 T HA 0.122 4.442 4.350 -0.051 0.000 0.266 7 T C 0.073 174.739 174.700 -0.055 0.000 1.170 7 T CA -2.181 59.884 62.100 -0.058 0.000 0.978 7 T CB 1.136 69.973 68.868 -0.053 0.000 2.402 7 T HN -0.179 8.011 8.240 -0.083 0.000 0.525 8 N N -1.067 117.607 118.700 -0.042 0.000 2.314 8 N HA -0.250 4.475 4.740 -0.024 0.000 0.191 8 N C -0.754 174.734 175.510 -0.037 0.000 1.007 8 N CA 2.034 55.065 53.050 -0.031 0.000 0.883 8 N CB 0.218 38.691 38.487 -0.023 0.000 0.969 8 N HN 0.144 8.501 8.380 -0.039 0.000 0.441 9 S N -5.350 110.315 115.700 -0.060 0.000 2.681 9 S HA 0.101 4.545 4.470 -0.043 0.000 0.299 9 S C -1.296 173.219 174.600 -0.142 0.000 1.113 9 S CA -1.132 57.022 58.200 -0.077 0.000 1.013 9 S CB 1.640 64.790 63.200 -0.084 0.000 1.076 9 S HN -0.717 7.498 8.310 -0.066 0.056 0.534 10 Q N 1.127 120.787 119.800 -0.232 0.000 2.400 10 Q HA 0.292 4.464 4.340 -0.280 0.000 0.255 10 Q C -1.498 174.299 176.000 -0.338 0.000 1.008 10 Q CA -0.896 54.675 55.803 -0.387 0.000 0.841 10 Q CB 1.895 30.132 28.738 -0.836 0.000 1.220 10 Q HN 0.563 8.626 8.270 -0.197 0.089 0.474 11 L N 6.157 127.249 121.223 -0.218 0.000 2.779 11 L HA 0.047 4.299 4.340 -0.146 0.000 0.239 11 L C -0.868 175.934 176.870 -0.114 0.000 1.245 11 L CA -0.847 53.902 54.840 -0.152 0.000 1.064 11 L CB -0.145 41.838 42.059 -0.127 0.000 1.350 11 L HN 0.742 8.859 8.230 -0.190 0.000 0.455 12 S N -1.274 114.328 115.700 -0.162 0.000 2.981 12 S HA -0.309 4.112 4.470 -0.100 -0.011 0.274 12 S C -0.092 174.469 174.600 -0.066 0.000 1.297 12 S CA 1.257 59.406 58.200 -0.086 0.000 1.266 12 S CB -0.826 62.371 63.200 -0.004 0.000 1.542 12 S HN -0.423 7.601 8.310 -0.286 0.115 0.674 13 A N -3.794 118.976 122.820 -0.084 0.000 2.765 13 A HA -0.306 4.219 4.320 -0.064 -0.243 0.286 13 A C -0.603 176.961 177.584 -0.034 0.000 1.457 13 A CA 1.829 53.830 52.037 -0.059 0.000 0.899 13 A CB -1.476 17.490 19.000 -0.057 0.000 0.983 13 A HN 0.466 8.457 8.150 -0.112 0.091 0.584 14 N N -5.303 113.383 118.700 -0.024 0.000 2.093 14 N HA 0.081 4.816 4.740 -0.008 0.000 0.226 14 N C -0.644 174.870 175.510 0.006 0.000 1.388 14 N CA 0.197 53.243 53.050 -0.006 0.000 0.752 14 N CB 1.415 39.904 38.487 0.003 0.000 1.240 14 N HN -0.485 7.820 8.380 -0.029 0.057 0.529 15 S N -0.098 115.603 115.700 0.002 0.000 2.666 15 S HA 0.144 4.746 4.470 0.038 -0.109 0.230 15 S C -1.524 173.086 174.600 0.016 0.000 1.146 15 S CA 0.421 58.635 58.200 0.023 0.000 1.162 15 S CB 1.379 64.596 63.200 0.029 0.000 1.085 15 S HN -0.887 7.414 8.310 -0.015 0.000 0.514 16 K N 0.834 121.246 120.400 0.020 0.000 2.307 16 K HA 0.073 4.399 4.320 0.010 0.000 0.263 16 K C -1.640 174.922 176.600 -0.064 0.000 0.973 16 K CA -1.714 54.578 56.287 0.009 0.000 0.846 16 K CB 0.892 33.441 32.500 0.081 0.000 1.100 16 K HN -0.185 8.083 8.250 0.031 0.000 0.438 17 c N 7.691 126.231 118.600 -0.101 0.000 2.698 17 c HA -0.155 4.339 4.570 -0.126 0.000 0.394 17 c C -0.108 173.824 174.090 -0.264 0.000 1.358 17 c CA 1.300 57.537 56.329 -0.154 0.000 1.428 17 c CB -2.143 40.285 42.510 -0.138 0.000 2.259 17 c HN 0.692 8.878 8.230 -0.073 0.000 0.614 18 E N 7.066 127.134 120.200 -0.220 0.000 4.495 18 E HA 0.030 4.179 4.350 -0.415 -0.048 0.377 18 E C -1.641 174.824 176.600 -0.224 0.000 1.395 18 E CA -0.398 55.847 56.400 -0.259 0.000 2.229 18 E CB 1.345 30.958 29.700 -0.145 0.000 1.608 18 E HN -0.317 7.945 8.360 -0.163 0.000 0.797 19 K N -0.648 119.660 120.400 -0.154 0.000 2.532 19 K HA 0.167 4.419 4.320 -0.113 0.000 0.265 19 K C -1.538 175.020 176.600 -0.070 0.000 0.948 19 K CA -0.868 55.354 56.287 -0.109 0.000 0.842 19 K CB 2.756 35.197 32.500 -0.098 0.000 1.392 19 K HN 0.123 8.300 8.250 -0.121 0.000 0.436 20 S N 0.120 115.784 115.700 -0.059 0.000 3.530 20 S HA -0.237 4.210 4.470 -0.038 0.000 0.618 20 S C -0.928 173.639 174.600 -0.055 0.000 0.591 20 S CA 0.967 59.141 58.200 -0.044 0.000 1.420 20 S CB -0.092 63.091 63.200 -0.028 0.000 0.954 20 S HN 0.597 8.871 8.310 -0.062 0.000 0.956 21 T N 5.608 120.128 114.554 -0.056 0.000 3.368 21 T HA 0.051 4.362 4.350 -0.064 0.000 0.118 21 T C -1.227 173.444 174.700 -0.048 0.000 0.788 21 T CA -0.167 61.894 62.100 -0.064 0.000 0.733 21 T CB 0.874 69.689 68.868 -0.088 0.000 1.236 21 T HN -0.040 8.169 8.240 -0.050 0.000 0.259 22 L N 0.400 121.593 121.223 -0.050 0.000 3.737 22 L HA -0.275 4.042 4.340 -0.038 0.000 0.418 22 L C -1.248 175.605 176.870 -0.029 0.000 1.216 22 L CA 1.402 56.220 54.840 -0.037 0.000 0.915 22 L CB -1.869 40.172 42.059 -0.030 0.000 1.834 22 L HN 0.309 8.503 8.230 -0.059 0.000 0.943 23 T N -4.309 110.225 114.554 -0.032 0.000 2.564 23 T HA 0.114 4.456 4.350 -0.012 0.000 0.265 23 T C -2.110 172.582 174.700 -0.014 0.000 0.908 23 T CA -1.725 60.364 62.100 -0.019 0.000 1.166 23 T CB 1.975 70.833 68.868 -0.018 0.000 1.497 23 T HN -1.014 7.187 8.240 -0.045 0.012 0.484 24 N N 2.355 121.055 118.700 0.001 0.000 2.420 24 N HA 0.022 4.777 4.740 0.025 0.000 0.249 24 N C -1.957 173.566 175.510 0.022 0.000 1.033 24 N CA 0.024 53.087 53.050 0.022 0.000 0.944 24 N CB -0.065 38.443 38.487 0.036 0.000 1.113 24 N HN 0.008 8.389 8.380 0.003 0.000 0.502 25 c N 4.952 123.561 118.600 0.016 0.000 2.833 25 c HA 0.391 5.199 4.570 0.045 -0.211 0.383 25 c C -2.058 172.054 174.090 0.037 0.000 1.058 25 c CA -0.217 56.111 56.329 -0.002 0.000 1.259 25 c CB 2.255 44.688 42.510 -0.128 0.000 1.726 25 c HN 0.564 8.802 8.230 0.014 0.000 0.484 26 Y N 7.199 127.507 120.300 0.013 0.000 2.478 26 Y HA 0.491 5.198 4.550 0.008 -0.153 0.329 26 Y C -1.591 174.356 175.900 0.078 0.000 0.967 26 Y CA -1.210 56.908 58.100 0.031 0.000 1.255 26 Y CB 0.576 39.061 38.460 0.042 0.000 1.103 26 Y HN 0.126 8.565 8.280 0.265 0.000 0.497 27 V N 7.655 127.636 119.914 0.112 0.000 2.966 27 V HA 0.074 4.493 4.120 0.388 -0.065 0.317 27 V C -1.911 174.293 176.094 0.183 0.000 1.070 27 V CA -1.322 61.113 62.300 0.224 0.000 1.008 27 V CB 2.581 34.462 31.823 0.096 0.000 1.070 27 V HN 1.214 9.201 8.190 -0.120 0.131 0.457 28 D N -0.704 119.817 120.400 0.202 0.000 2.890 28 D HA 0.248 4.955 4.640 0.112 0.000 0.233 28 D C -0.853 175.512 176.300 0.109 0.000 1.306 28 D CA -0.855 53.234 54.000 0.149 0.000 0.929 28 D CB 2.687 43.600 40.800 0.188 0.000 1.512 28 D HN -0.388 8.123 8.370 0.235 0.000 0.568 29 K N 3.384 123.829 120.400 0.075 0.000 3.730 29 K HA -0.443 3.906 4.320 0.049 0.000 0.276 29 K C -1.774 174.873 176.600 0.078 0.000 0.904 29 K CA 1.597 57.922 56.287 0.062 0.000 0.741 29 K CB -2.548 29.984 32.500 0.053 0.000 1.542 29 K HN 0.955 9.242 8.250 0.060 0.000 0.446 30 S N -1.233 114.523 115.700 0.093 0.000 2.900 30 S HA 0.238 4.818 4.470 0.113 -0.042 0.320 30 S C -2.295 172.372 174.600 0.113 0.000 1.130 30 S CA -0.753 57.523 58.200 0.127 0.000 0.863 30 S CB 4.122 67.453 63.200 0.218 0.000 1.295 30 S HN 0.037 8.394 8.310 0.078 0.000 0.596 31 E N 1.610 121.896 120.200 0.144 0.000 2.528 31 E HA 0.273 4.788 4.350 0.101 -0.105 0.277 31 E C -2.686 174.013 176.600 0.166 0.000 0.980 31 E CA -0.933 55.545 56.400 0.130 0.000 0.796 31 E CB 1.823 31.595 29.700 0.120 0.000 1.427 31 E HN 0.321 8.794 8.360 0.188 0.000 0.394 32 V N 7.004 126.988 119.914 0.118 0.000 2.483 32 V HA 0.103 4.333 4.120 0.184 0.000 0.295 32 V C -1.850 174.305 176.094 0.102 0.000 1.035 32 V CA -0.606 61.758 62.300 0.107 0.000 0.896 32 V CB 2.062 33.864 31.823 -0.035 0.000 0.986 32 V HN -0.206 8.093 8.190 0.066 -0.069 0.447 33 Y N 6.202 126.517 120.300 0.026 0.000 2.396 33 Y HA 0.205 4.756 4.550 0.002 0.000 0.332 33 Y C -0.382 175.525 175.900 0.011 0.000 1.034 33 Y CA -0.655 57.453 58.100 0.013 0.000 1.057 33 Y CB 3.698 42.172 38.460 0.023 0.000 1.220 33 Y HN -0.323 8.094 8.280 0.229 0.000 0.440 34 G N 6.893 115.784 108.800 0.151 0.000 2.390 34 G HA2 -0.511 3.483 3.960 0.055 0.000 0.299 34 G HA3 -0.511 3.579 3.960 0.216 0.000 0.299 34 G C -0.379 174.574 174.900 0.088 0.000 1.002 34 G CA 0.915 46.096 45.100 0.135 0.000 0.979 34 G HN 0.531 8.753 8.290 -0.112 0.000 0.513 35 T N 0.427 115.007 114.554 0.043 0.000 2.936 35 T HA 0.896 5.504 4.350 0.061 -0.222 0.282 35 T C -0.419 174.274 174.700 -0.012 0.000 1.003 35 T CA -0.486 61.633 62.100 0.031 0.000 1.005 35 T CB 3.383 72.263 68.868 0.020 0.000 1.097 35 T HN -0.669 7.713 8.240 0.008 -0.137 0.532 36 T N -1.121 113.430 114.554 -0.005 0.000 2.876 36 T HA 0.267 4.754 4.350 -0.026 -0.153 0.277 36 T C -1.191 173.481 174.700 -0.047 0.000 0.997 36 T CA -2.499 59.589 62.100 -0.019 0.000 0.966 36 T CB 2.471 71.342 68.868 0.006 0.000 1.312 36 T HN -0.330 7.923 8.240 0.023 0.000 0.598 37 c N 0.878 119.457 118.600 -0.035 0.000 3.178 37 c HA 0.218 4.766 4.570 -0.037 0.000 0.428 37 c C -1.902 172.178 174.090 -0.015 0.000 0.967 37 c CA -0.248 56.055 56.329 -0.043 0.000 1.205 37 c CB 1.012 43.470 42.510 -0.087 0.000 1.584 37 c HN 0.271 8.489 8.230 -0.021 0.000 0.591 38 T N 6.568 121.125 114.554 0.004 0.000 4.278 38 T HA 0.106 4.458 4.350 0.004 0.000 0.319 38 T C -0.729 173.985 174.700 0.024 0.000 0.904 38 T CA 0.627 62.734 62.100 0.011 0.000 0.952 38 T CB 0.682 69.557 68.868 0.011 0.000 1.093 38 T HN 0.287 8.536 8.240 0.016 0.000 0.464 39 G N 2.861 111.681 108.800 0.033 0.000 2.743 39 G HA2 -0.250 3.738 3.960 0.047 0.000 0.192 39 G HA3 -0.250 3.734 3.960 0.041 0.000 0.192 39 G C -2.250 172.694 174.900 0.074 0.000 1.077 39 G CA 0.429 45.557 45.100 0.047 0.000 0.956 39 G HN -0.547 7.760 8.290 0.028 0.000 0.556 40 S N -0.627 115.133 115.700 0.100 0.000 2.685 40 S HA 0.585 5.221 4.470 0.153 -0.075 0.282 40 S C -2.174 172.560 174.600 0.224 0.000 1.159 40 S CA -1.102 57.202 58.200 0.173 0.000 0.833 40 S CB 4.075 67.416 63.200 0.235 0.000 1.151 40 S HN -0.349 8.009 8.310 0.080 0.000 0.485 41 R N -0.405 120.285 120.500 0.316 0.000 2.538 41 R HA 0.329 4.865 4.340 0.327 0.000 0.292 41 R C -2.201 174.398 176.300 0.500 0.000 1.008 41 R CA -1.098 55.205 56.100 0.338 0.000 0.896 41 R CB 2.311 32.718 30.300 0.178 0.000 1.187 41 R HN -0.350 8.104 8.270 0.306 0.000 0.440 42 F N 4.405 124.423 119.950 0.114 0.000 2.509 42 F HA 0.198 4.776 4.527 0.085 0.000 0.334 42 F C -0.457 175.407 175.800 0.106 0.000 1.060 42 F CA -1.837 56.221 58.000 0.097 0.000 0.997 42 F CB 3.636 42.686 39.000 0.083 0.000 1.271 42 F HN -0.213 8.316 8.300 0.557 0.105 0.488 43 D N -0.307 120.207 120.400 0.191 0.000 2.115 43 D HA -0.068 4.855 4.640 0.175 -0.178 0.161 43 D C -1.105 175.234 176.300 0.065 0.000 1.181 43 D CA 0.625 54.704 54.000 0.133 0.000 0.868 43 D CB 1.555 42.408 40.800 0.089 0.000 2.440 43 D HN 0.117 8.546 8.370 0.098 0.000 0.502 44 G N 5.475 114.322 108.800 0.078 0.000 2.370 44 G HA2 -0.479 3.771 3.960 0.053 0.000 0.293 44 G HA3 -0.479 3.496 3.960 0.024 0.000 0.293 44 G C -2.543 172.371 174.900 0.022 0.000 0.992 44 G CA 1.206 46.333 45.100 0.043 0.000 1.247 44 G HN 1.081 9.295 8.290 0.105 0.140 0.505 45 V N 0.294 120.240 119.914 0.053 0.000 2.612 45 V HA 0.248 4.480 4.120 -0.014 -0.121 0.301 45 V C -1.102 175.046 176.094 0.090 0.000 1.059 45 V CA -1.688 60.623 62.300 0.018 0.000 0.886 45 V CB 3.914 35.677 31.823 -0.101 0.000 1.007 45 V HN -0.945 7.306 8.190 0.102 0.000 0.426 46 T N 10.589 125.184 114.554 0.068 0.000 2.910 46 T HA 0.211 4.713 4.350 0.121 -0.080 0.323 46 T C -1.497 173.266 174.700 0.105 0.000 1.091 46 T CA 0.550 62.707 62.100 0.094 0.000 0.960 46 T CB -0.721 68.184 68.868 0.063 0.000 1.024 46 T HN 0.000 8.262 8.240 0.037 0.000 0.509 47 I N 2.630 123.298 120.570 0.164 0.000 2.750 47 I HA 0.365 4.606 4.170 0.118 0.000 0.308 47 I C -2.277 173.939 176.117 0.165 0.000 1.016 47 I CA -2.173 59.227 61.300 0.167 0.000 1.098 47 I CB 2.500 40.661 38.000 0.269 0.000 1.279 47 I HN 0.280 8.616 8.210 0.210 0.000 0.454 48 T N 4.096 118.727 114.554 0.128 0.000 2.928 48 T HA 0.373 4.832 4.350 0.181 0.000 0.296 48 T C -0.973 173.787 174.700 0.102 0.000 1.000 48 T CA -0.748 61.418 62.100 0.110 0.000 0.989 48 T CB 2.103 70.983 68.868 0.019 0.000 1.005 48 T HN 0.024 8.329 8.240 0.108 0.000 0.442 49 T N 7.526 122.169 114.554 0.148 0.000 2.898 49 T HA -0.452 4.171 4.350 0.146 -0.185 0.464 49 T C -1.493 173.262 174.700 0.092 0.000 0.778 49 T CA 1.448 63.619 62.100 0.117 0.000 2.398 49 T CB -2.097 66.809 68.868 0.063 0.000 1.647 49 T HN 0.553 8.834 8.240 0.243 0.105 0.549 50 S N 1.632 117.395 115.700 0.106 0.000 2.549 50 S HA 0.302 4.912 4.470 0.075 -0.095 0.280 50 S C -1.422 173.233 174.600 0.091 0.000 1.109 50 S CA -1.308 56.951 58.200 0.099 0.000 0.905 50 S CB 2.511 65.793 63.200 0.137 0.000 1.081 50 S HN -0.459 7.922 8.310 0.118 0.000 0.477 51 T N 3.308 117.905 114.554 0.072 0.000 3.313 51 T HA 0.359 4.743 4.350 0.057 0.000 0.263 51 T C -0.569 174.172 174.700 0.069 0.000 0.983 51 T CA -1.305 60.831 62.100 0.060 0.000 0.963 51 T CB -0.773 68.118 68.868 0.038 0.000 1.141 51 T HN 1.123 9.282 8.240 0.062 0.118 0.526 52 S N 1.834 117.599 115.700 0.109 0.000 2.422 52 S HA 0.213 4.722 4.470 0.065 0.000 0.308 52 S C -1.099 173.609 174.600 0.179 0.000 1.097 52 S CA -0.812 57.453 58.200 0.108 0.000 1.099 52 S CB 0.379 63.633 63.200 0.090 0.000 0.976 52 S HN -0.841 7.486 8.310 0.142 0.067 0.471 53 T N 2.328 116.960 114.554 0.130 0.000 3.170 53 T HA 0.297 4.809 4.350 0.269 0.000 0.315 53 T C -0.998 173.767 174.700 0.109 0.000 0.967 53 T CA -0.828 61.368 62.100 0.159 0.000 1.024 53 T CB 2.103 71.030 68.868 0.098 0.000 1.018 53 T HN -0.081 8.209 8.240 0.084 0.000 0.449 54 G N 3.249 112.122 108.800 0.122 0.000 3.845 54 G HA2 -0.142 4.135 3.960 0.074 0.000 0.198 54 G HA3 -0.142 3.925 3.960 0.056 -0.074 0.198 54 G C -2.608 172.339 174.900 0.078 0.000 0.890 54 G CA 0.675 45.822 45.100 0.079 0.000 0.885 54 G HN 0.312 8.705 8.290 0.171 0.000 0.407 55 S N -1.422 114.328 115.700 0.083 0.000 2.664 55 S HA 0.282 4.834 4.470 0.069 -0.040 0.304 55 S C -1.039 173.612 174.600 0.085 0.000 1.099 55 S CA -2.093 56.153 58.200 0.076 0.000 1.003 55 S CB 2.455 65.693 63.200 0.063 0.000 1.092 55 S HN -0.764 7.600 8.310 0.090 0.000 0.525 56 R N 2.994 123.538 120.500 0.073 0.000 2.221 56 R HA 0.673 5.346 4.340 0.063 -0.295 0.327 56 R C -0.973 175.326 176.300 -0.001 0.000 1.033 56 R CA -1.101 55.025 56.100 0.043 0.000 0.887 56 R CB 0.904 31.226 30.300 0.038 0.000 1.057 56 R HN -0.002 8.213 8.270 0.074 0.100 0.455 57 I N 6.427 126.926 120.570 -0.119 0.000 2.664 57 I HA 0.665 5.117 4.170 -0.030 -0.300 0.308 57 I C -0.690 175.335 176.117 -0.152 0.000 0.984 57 I CA -0.922 60.290 61.300 -0.147 0.000 1.213 57 I CB 2.284 40.078 38.000 -0.344 0.000 1.379 57 I HN -0.422 7.667 8.210 -0.202 0.000 0.501 58 S N 1.040 116.648 115.700 -0.154 0.000 2.536 58 S HA 0.878 5.557 4.470 -0.084 -0.259 0.271 58 S C -1.504 173.024 174.600 -0.119 0.000 1.134 58 S CA -0.469 57.660 58.200 -0.117 0.000 0.897 58 S CB 3.645 66.777 63.200 -0.113 0.000 1.094 58 S HN -0.288 7.990 8.310 -0.187 -0.080 0.473 59 G N 1.746 110.502 108.800 -0.074 0.000 1.834 59 G HA2 0.025 3.944 3.960 -0.067 0.000 0.247 59 G HA3 0.025 3.946 3.960 -0.065 0.000 0.247 59 G C -2.309 172.576 174.900 -0.026 0.000 1.691 59 G CA -0.309 44.755 45.100 -0.060 0.000 0.922 59 G HN 0.351 8.541 8.290 -0.052 0.069 0.682 60 P HA 0.009 4.432 4.420 0.005 0.000 0.237 60 P C -0.300 177.000 177.300 0.001 0.000 1.178 60 P CA 0.857 63.955 63.100 -0.004 0.000 0.766 60 P CB 0.509 32.205 31.700 -0.006 0.000 0.876 61 G N -1.870 106.927 108.800 -0.005 0.000 4.908 61 G HA2 0.042 4.007 3.960 0.009 0.000 0.267 61 G HA3 0.042 4.001 3.960 -0.001 0.000 0.267 61 G C -1.830 173.070 174.900 0.001 0.000 0.958 61 G CA -0.728 44.373 45.100 0.001 0.000 0.743 61 G HN 0.042 8.242 8.290 -0.016 0.080 0.410 62 c N 1.391 119.989 118.600 -0.003 0.000 2.652 62 c HA 0.095 4.871 4.570 -0.003 -0.209 0.412 62 c C -0.961 173.141 174.090 0.020 0.000 1.294 62 c CA -1.053 55.276 56.329 -0.001 0.000 2.127 62 c CB 0.148 42.645 42.510 -0.021 0.000 2.691 62 c HN -0.723 7.389 8.230 -0.007 0.114 0.615 63 K N 6.349 126.767 120.400 0.029 0.000 2.601 63 K HA 0.723 5.336 4.320 0.043 -0.267 0.249 63 K C -1.314 175.313 176.600 0.045 0.000 0.966 63 K CA -0.965 55.344 56.287 0.037 0.000 0.827 63 K CB 2.802 35.318 32.500 0.027 0.000 1.178 63 K HN -0.244 8.024 8.250 0.031 0.000 0.437 64 I N 3.668 124.271 120.570 0.055 0.000 3.062 64 I HA 0.786 5.158 4.170 0.051 -0.172 0.316 64 I C -1.277 174.869 176.117 0.048 0.000 1.041 64 I CA -2.700 58.633 61.300 0.055 0.000 1.069 64 I CB 3.966 42.007 38.000 0.068 0.000 1.300 64 I HN -0.276 7.972 8.210 0.064 0.000 0.518 65 S N 1.472 117.196 115.700 0.040 0.000 2.511 65 S HA 0.532 5.022 4.470 0.034 0.000 0.233 65 S C 0.174 174.792 174.600 0.030 0.000 1.104 65 S CA -0.790 57.428 58.200 0.031 0.000 1.129 65 S CB 1.078 64.289 63.200 0.018 0.000 1.159 65 S HN 0.176 8.508 8.310 0.036 0.000 0.451 66 T N 5.445 120.023 114.554 0.041 0.000 13.132 66 T HA -0.644 3.848 4.350 0.044 -0.115 0.419 66 T C -0.355 174.366 174.700 0.035 0.000 1.442 66 T CA 2.813 64.935 62.100 0.037 0.000 2.366 66 T CB -1.070 67.811 68.868 0.022 0.000 2.813 66 T HN 0.715 8.906 8.240 0.051 0.080 0.650 67 c N 0.764 119.376 118.600 0.020 0.000 0.168 67 c HA -0.388 4.175 4.570 -0.011 0.000 0.017 67 c C -1.769 172.323 174.090 0.004 0.000 0.171 67 c CA 2.519 58.851 56.329 0.006 0.000 0.499 67 c CB -0.331 42.191 42.510 0.019 0.000 3.212 67 c HN 0.204 8.394 8.230 0.015 0.049 1.118 68 I N 1.070 121.640 120.570 -0.001 0.000 2.673 68 I HA -0.041 4.135 4.170 0.010 0.000 0.258 68 I C -1.479 174.635 176.117 -0.006 0.000 1.484 68 I CA -0.270 61.030 61.300 -0.000 0.000 1.304 68 I CB 0.924 38.920 38.000 -0.007 0.000 1.676 68 I HN 0.179 8.385 8.210 -0.008 0.000 0.403 69 I N 4.812 125.386 120.570 0.007 0.000 8.880 69 I HA -0.383 3.798 4.170 0.019 0.000 0.126 69 I C -0.833 175.277 176.117 -0.010 0.000 1.837 69 I CA 1.316 62.619 61.300 0.006 0.000 2.080 69 I CB -0.586 37.413 38.000 -0.002 0.000 3.865 69 I HN 0.140 8.362 8.210 0.019 0.000 0.182 70 T N 4.867 119.422 114.554 0.001 0.000 3.391 70 T HA 0.127 4.436 4.350 -0.068 0.000 0.233 70 T C 0.013 174.700 174.700 -0.021 0.000 0.960 70 T CA -0.246 61.839 62.100 -0.025 0.000 1.342 70 T CB 1.645 70.519 68.868 0.011 0.000 1.124 70 T HN 0.413 8.666 8.240 0.021 0.000 0.396 71 G N 1.598 110.403 108.800 0.008 0.000 2.325 71 G HA2 -0.274 3.699 3.960 0.023 0.000 0.274 71 G HA3 -0.274 3.689 3.960 0.006 0.000 0.274 71 G C 0.010 174.911 174.900 0.002 0.000 0.921 71 G CA 0.118 45.224 45.100 0.010 0.000 1.340 71 G HN -0.087 8.219 8.290 0.027 0.000 0.447 72 G N -0.866 107.943 108.800 0.015 0.000 2.274 72 G HA2 -0.283 3.791 3.960 0.051 0.000 0.251 72 G HA3 -0.283 3.693 3.960 0.027 0.000 0.251 72 G C -0.512 174.379 174.900 -0.016 0.000 0.836 72 G CA -0.002 45.112 45.100 0.022 0.000 1.246 72 G HN -0.271 8.036 8.290 0.029 0.000 0.355 73 V N 0.209 120.078 119.914 -0.075 0.000 3.083 73 V HA 0.208 4.254 4.120 -0.124 0.000 0.306 73 V C -1.356 174.656 176.094 -0.137 0.000 1.077 73 V CA -3.727 58.467 62.300 -0.177 0.000 1.073 73 V CB -0.521 31.070 31.823 -0.388 0.000 1.081 73 V HN -0.327 7.822 8.190 -0.068 0.000 0.474 74 P HA 0.192 4.633 4.420 0.034 0.000 0.277 74 P C -0.306 177.003 177.300 0.016 0.000 1.240 74 P CA -0.873 62.213 63.100 -0.025 0.000 0.798 74 P CB 1.040 32.722 31.700 -0.029 0.000 0.979 75 A N 0.795 123.727 122.820 0.187 0.000 1.859 75 A HA -0.168 4.599 4.320 0.745 0.000 0.218 75 A C -0.955 176.766 177.584 0.228 0.000 1.209 75 A CA 2.606 54.853 52.037 0.350 0.000 0.639 75 A CB -2.117 16.995 19.000 0.187 0.000 0.835 75 A HN 0.391 8.632 8.150 0.151 0.000 0.450 76 P HA 0.026 4.487 4.420 0.070 0.000 0.256 76 P C -1.228 176.067 177.300 -0.008 0.000 1.688 76 P CA -0.305 62.825 63.100 0.050 0.000 1.162 76 P CB -1.555 30.164 31.700 0.031 0.000 1.870 77 S N 6.442 122.118 115.700 -0.040 0.000 2.378 77 S HA -0.423 3.939 4.470 -0.180 0.000 0.229 77 S C 0.889 175.453 174.600 -0.060 0.000 1.052 77 S CA 2.066 60.201 58.200 -0.110 0.000 1.084 77 S CB -0.061 63.073 63.200 -0.110 0.000 0.950 77 S HN -0.089 8.207 8.310 0.008 0.019 0.440 78 A N 0.516 123.319 122.820 -0.028 0.000 2.750 78 A HA -0.171 4.143 4.320 -0.010 0.000 0.298 78 A C -1.096 176.472 177.584 -0.027 0.000 1.500 78 A CA 1.039 53.064 52.037 -0.019 0.000 0.891 78 A CB -1.405 17.586 19.000 -0.016 0.000 0.972 78 A HN 0.362 8.503 8.150 -0.015 0.000 0.531 79 A N -4.680 118.118 122.820 -0.036 0.000 1.766 79 A HA 0.145 4.449 4.320 -0.025 0.000 0.172 79 A C -0.796 176.766 177.584 -0.036 0.000 1.489 79 A CA -0.067 51.949 52.037 -0.036 0.000 1.662 79 A CB 0.616 19.588 19.000 -0.047 0.000 1.591 79 A HN -0.119 7.960 8.150 -0.042 0.046 0.804 80 c N 2.220 120.786 118.600 -0.056 0.000 2.639 80 c HA -0.039 4.512 4.570 -0.031 0.000 0.360 80 c C 0.193 174.265 174.090 -0.029 0.000 1.351 80 c CA -0.562 55.739 56.329 -0.047 0.000 2.408 80 c CB 1.284 43.745 42.510 -0.083 0.000 2.517 80 c HN 0.057 8.239 8.230 -0.079 0.000 0.696 81 K N 2.876 123.270 120.400 -0.011 0.000 2.244 81 K HA 0.185 4.507 4.320 0.004 0.000 0.263 81 K C -2.004 174.607 176.600 0.018 0.000 1.103 81 K CA -0.985 55.304 56.287 0.004 0.000 0.966 81 K CB -1.418 31.087 32.500 0.009 0.000 1.429 81 K HN 0.388 8.634 8.250 -0.008 0.000 0.434 82 I N 2.915 123.503 120.570 0.029 0.000 2.785 82 I HA 0.281 4.631 4.170 0.064 -0.142 0.302 82 I C -1.346 174.818 176.117 0.077 0.000 1.069 82 I CA -2.043 59.298 61.300 0.069 0.000 1.045 82 I CB 3.865 41.929 38.000 0.106 0.000 1.236 82 I HN -0.398 7.825 8.210 0.022 0.000 0.429 83 S N 7.547 123.291 115.700 0.074 0.000 2.609 83 S HA 0.249 4.753 4.470 0.057 0.000 0.250 83 S C -0.537 174.084 174.600 0.035 0.000 1.112 83 S CA -0.585 57.646 58.200 0.051 0.000 1.102 83 S CB 0.774 63.993 63.200 0.032 0.000 1.124 83 S HN 0.315 8.670 8.310 0.074 0.000 0.460 84 G N 4.499 113.314 108.800 0.024 0.000 2.370 84 G HA2 -0.386 3.554 3.960 -0.034 0.000 0.268 84 G HA3 -0.386 3.566 3.960 -0.014 0.000 0.268 84 G C -1.644 173.227 174.900 -0.047 0.000 1.122 84 G CA 0.067 45.156 45.100 -0.018 0.000 0.963 84 G HN 0.391 8.705 8.290 0.040 0.000 0.500 85 c N -1.276 117.279 118.600 -0.074 0.000 2.802 85 c HA 0.776 5.416 4.570 -0.146 -0.157 0.307 85 c C -0.835 172.859 174.090 -0.660 0.000 1.222 85 c CA -2.138 54.093 56.329 -0.165 0.000 1.580 85 c CB 4.075 46.645 42.510 0.101 0.000 2.119 85 c HN -0.292 7.917 8.230 -0.036 0.000 0.479 86 T N 0.533 114.668 114.554 -0.697 0.000 2.952 86 T HA 0.488 4.045 4.350 -1.321 0.000 0.286 86 T C -1.481 172.607 174.700 -1.021 0.000 1.024 86 T CA -1.649 59.843 62.100 -1.014 0.000 1.029 86 T CB 1.595 70.203 68.868 -0.432 0.000 1.094 86 T HN 0.453 8.530 8.240 -0.387 -0.069 0.515 87 F N -0.750 119.170 119.950 -0.048 0.000 2.613 87 F HA 0.578 5.226 4.527 -0.064 -0.160 0.314 87 F C -0.413 175.368 175.800 -0.033 0.000 1.075 87 F CA -1.809 56.163 58.000 -0.047 0.000 0.945 87 F CB 3.464 42.441 39.000 -0.038 0.000 1.310 87 F HN 0.107 8.028 8.300 -0.631 0.000 0.467 88 S N 0.407 116.202 115.700 0.158 0.000 2.814 88 S HA 0.011 4.528 4.470 0.079 0.000 0.193 88 S C -1.191 173.448 174.600 0.064 0.000 0.786 88 S CA 0.428 58.675 58.200 0.079 0.000 0.913 88 S CB 0.249 63.468 63.200 0.032 0.000 1.543 88 S HN 0.162 8.580 8.310 0.180 0.000 0.552 89 A N 0.805 123.669 122.820 0.073 0.000 6.287 89 A HA -0.404 4.039 4.320 0.051 -0.092 0.311 89 A C -2.141 175.474 177.584 0.051 0.000 1.942 89 A CA 1.395 53.463 52.037 0.052 0.000 0.855 89 A CB 0.114 19.137 19.000 0.038 0.000 1.191 89 A HN 0.095 8.303 8.150 0.097 0.000 0.418 90 N N 0.000 118.727 118.700 0.045 0.000 1.763 90 N HA 0.000 4.761 4.740 0.035 0.000 0.220 90 N CA 0.000 53.077 53.050 0.045 0.000 0.885 90 N CB 0.000 38.529 38.487 0.070 0.000 1.341 90 N HN 0.000 8.404 8.380 0.040 0.000 0.667