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 1e9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDVQDcPEc TLQENPFFSQ PGAPILQcMG ccFSRAYPTP LRSKKTMLVQ DATA SEQUENCE KNVTSESTcc VAKSYNRVTV MGGFKVENHT AcHcSTcYYH KS 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 A HA 0.000 4.303 4.320 -0.028 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 2 P HA -0.112 4.308 4.420 0.000 0.000 0.216 2 P C -1.195 176.108 177.300 0.006 0.000 1.154 2 P CA 1.709 64.809 63.100 0.000 0.000 0.865 2 P CB 0.292 31.992 31.700 0.001 0.000 0.789 3 D N -4.705 115.701 120.400 0.010 0.000 4.243 3 D HA -0.059 4.592 4.640 0.018 0.000 0.333 3 D C -1.680 174.638 176.300 0.030 0.000 1.611 3 D CA -0.214 53.798 54.000 0.019 0.000 0.979 3 D CB 0.390 41.202 40.800 0.021 0.000 1.457 3 D HN -0.300 8.061 8.370 0.006 0.013 0.646 4 V N -4.677 115.264 119.914 0.044 0.000 3.166 4 V HA 0.331 4.500 4.120 0.082 0.000 0.332 4 V C -0.197 175.945 176.094 0.080 0.000 1.434 4 V CA -1.051 61.292 62.300 0.073 0.000 1.121 4 V CB 0.175 32.045 31.823 0.078 0.000 1.062 4 V HN -0.136 8.078 8.190 0.039 0.000 0.489 5 Q N -0.061 119.774 119.800 0.058 0.000 2.426 5 Q HA -0.393 4.008 4.340 0.041 -0.036 0.254 5 Q C -0.354 175.677 176.000 0.051 0.000 1.017 5 Q CA 1.197 57.033 55.803 0.055 0.000 1.083 5 Q CB -3.286 25.494 28.738 0.070 0.000 1.552 5 Q HN 0.674 9.420 8.270 0.045 -0.450 0.532 6 D N -8.026 112.402 120.400 0.047 0.000 2.800 6 D HA -0.419 4.244 4.640 0.037 0.000 0.232 6 D C -0.856 175.468 176.300 0.041 0.000 1.137 6 D CA 1.201 55.225 54.000 0.039 0.000 0.718 6 D CB -0.944 39.874 40.800 0.030 0.000 1.084 6 D HN 0.225 8.567 8.370 0.048 0.056 0.432 7 c N -1.119 117.515 118.600 0.057 0.000 2.752 7 c HA 0.400 4.987 4.570 0.028 0.000 0.360 7 c C -2.812 171.315 174.090 0.061 0.000 1.081 7 c CA -2.418 53.939 56.329 0.047 0.000 1.272 7 c CB 3.172 45.709 42.510 0.046 0.000 1.754 7 c HN 0.205 8.349 8.230 0.071 0.129 0.483 8 P HA 0.131 4.596 4.420 0.076 0.000 0.307 8 P C -1.822 175.436 177.300 -0.069 0.000 1.306 8 P CA -0.873 62.242 63.100 0.025 0.000 0.742 8 P CB 1.355 33.062 31.700 0.012 0.000 1.349 9 E N -1.141 119.016 120.200 -0.072 0.000 2.046 9 E HA -0.029 4.102 4.350 -0.677 -0.187 0.279 9 E C 0.407 176.888 176.600 -0.199 0.000 0.989 9 E CA -1.839 54.410 56.400 -0.252 0.000 0.798 9 E CB -0.135 29.562 29.700 -0.005 0.000 1.086 9 E HN -0.005 8.357 8.360 0.005 0.000 0.399 10 c N 8.612 127.044 118.600 -0.280 0.000 1.898 10 c HA -0.166 4.258 4.570 -0.102 0.085 0.408 10 c C -1.168 172.883 174.090 -0.066 0.000 1.543 10 c CA 1.178 57.418 56.329 -0.147 0.000 1.487 10 c CB -0.907 41.506 42.510 -0.161 0.000 2.688 10 c HN 0.433 8.239 8.230 -0.452 0.153 0.577 11 T N 5.228 119.777 114.554 -0.008 0.000 2.669 11 T HA -0.097 4.280 4.350 0.045 0.000 0.283 11 T C -2.410 172.333 174.700 0.072 0.000 1.967 11 T CA -0.387 61.734 62.100 0.035 0.000 0.941 11 T CB 1.153 70.037 68.868 0.027 0.000 2.124 11 T HN -0.406 7.832 8.240 -0.003 0.000 0.439 12 L N 0.146 121.421 121.223 0.087 0.000 2.326 12 L HA 0.064 4.566 4.340 0.123 -0.088 0.278 12 L C -0.122 176.780 176.870 0.053 0.000 1.092 12 L CA 0.468 55.363 54.840 0.092 0.000 0.810 12 L CB -0.015 42.102 42.059 0.097 0.000 1.153 12 L HN 0.230 8.506 8.230 0.077 0.000 0.439 13 Q N 3.305 123.130 119.800 0.041 0.000 2.824 13 Q HA 0.091 4.454 4.340 0.038 0.000 0.371 13 Q C -0.977 175.045 176.000 0.037 0.000 1.071 13 Q CA -1.262 54.564 55.803 0.038 0.000 1.064 13 Q CB -0.486 28.276 28.738 0.041 0.000 1.332 13 Q HN -0.082 8.088 8.270 0.035 0.121 0.445 14 E N 0.729 120.948 120.200 0.032 0.000 3.112 14 E HA -0.552 3.967 4.350 0.024 -0.155 0.342 14 E C -0.114 176.523 176.600 0.060 0.000 0.709 14 E CA 0.912 57.334 56.400 0.037 0.000 1.194 14 E CB 0.127 29.851 29.700 0.040 0.000 0.768 14 E HN -0.312 8.003 8.360 0.032 0.064 0.475 15 N N 6.973 125.720 118.700 0.078 0.000 2.386 15 N HA -0.057 4.763 4.740 0.133 0.000 0.273 15 N C -1.207 174.394 175.510 0.152 0.000 1.331 15 N CA -0.544 52.590 53.050 0.140 0.000 0.891 15 N CB 0.189 38.800 38.487 0.207 0.000 1.139 15 N HN 0.100 8.403 8.380 0.055 0.111 0.487 16 P HA 0.114 4.577 4.420 0.072 0.000 0.258 16 P C -1.737 175.637 177.300 0.123 0.000 1.319 16 P CA 0.966 64.127 63.100 0.101 0.000 0.785 16 P CB -0.434 31.316 31.700 0.083 0.000 1.252 17 F N -1.935 118.013 119.950 -0.003 0.000 2.421 17 F HA -0.005 4.474 4.527 -0.081 0.000 0.270 17 F C -0.117 175.661 175.800 -0.037 0.000 0.894 17 F CA 0.719 58.682 58.000 -0.062 0.000 1.128 17 F CB 0.749 39.658 39.000 -0.151 0.000 1.011 17 F HN -0.806 7.504 8.300 0.274 0.153 0.788 18 F N -0.046 120.068 119.950 0.274 0.000 2.661 18 F HA 0.085 4.713 4.527 0.167 0.000 0.298 18 F C -0.502 175.321 175.800 0.037 0.000 1.137 18 F CA 1.148 59.246 58.000 0.164 0.000 1.454 18 F CB 0.168 39.268 39.000 0.167 0.000 1.103 18 F HN -0.502 8.131 8.300 0.555 0.000 0.577 19 S N -0.065 115.765 115.700 0.217 0.000 2.507 19 S HA -0.166 4.560 4.470 0.139 -0.172 0.299 19 S C -0.578 174.057 174.600 0.060 0.000 1.214 19 S CA 1.258 59.530 58.200 0.120 0.000 1.137 19 S CB -0.948 62.295 63.200 0.071 0.000 1.009 19 S HN -0.632 7.741 8.310 0.201 0.057 0.512 20 Q N 5.008 124.856 119.800 0.081 0.000 2.456 20 Q HA 0.373 4.714 4.340 0.001 0.000 0.283 20 Q C -2.345 173.677 176.000 0.037 0.000 1.084 20 Q CA -3.078 52.747 55.803 0.037 0.000 0.801 20 Q CB 1.091 29.851 28.738 0.037 0.000 1.434 20 Q HN 0.532 8.728 8.270 0.118 0.145 0.419 21 P HA -0.236 4.193 4.420 0.015 0.000 0.219 21 P C -0.780 176.535 177.300 0.024 0.000 1.501 21 P CA 1.243 64.352 63.100 0.016 0.000 1.124 21 P CB -1.686 30.017 31.700 0.005 0.000 1.848 22 G N -0.868 107.952 108.800 0.033 0.000 3.254 22 G HA2 -0.168 3.813 3.960 0.035 0.000 0.219 22 G HA3 -0.168 3.807 3.960 0.025 0.000 0.219 22 G C -1.574 173.353 174.900 0.044 0.000 0.964 22 G CA 0.028 45.149 45.100 0.034 0.000 0.823 22 G HN 0.468 8.734 8.290 0.036 0.045 0.579 23 A N 0.539 123.399 122.820 0.066 0.000 2.611 23 A HA 0.408 4.745 4.320 0.027 0.000 0.282 23 A C -3.293 174.349 177.584 0.097 0.000 1.114 23 A CA -0.959 51.122 52.037 0.073 0.000 0.800 23 A CB 1.449 20.526 19.000 0.128 0.000 1.325 23 A HN 0.410 8.465 8.150 0.070 0.136 0.411 24 P HA 0.388 4.859 4.420 0.085 0.000 0.198 24 P C -1.792 175.524 177.300 0.027 0.000 1.881 24 P CA -1.555 61.577 63.100 0.054 0.000 1.084 24 P CB -1.037 30.684 31.700 0.035 0.000 1.818 25 I N -0.078 120.502 120.570 0.016 0.000 3.717 25 I HA -0.208 4.195 4.170 -0.124 -0.307 0.229 25 I C 0.777 176.889 176.117 -0.008 0.000 1.383 25 I CA 1.516 62.787 61.300 -0.048 0.000 1.111 25 I CB -0.000 37.974 38.000 -0.042 0.000 1.478 25 I HN -0.609 7.641 8.210 0.066 0.000 0.785 26 L N -1.851 119.339 121.223 -0.055 0.000 2.579 26 L HA 0.274 4.637 4.340 -0.021 -0.035 0.242 26 L C -1.472 175.296 176.870 -0.169 0.000 1.115 26 L CA -0.703 54.087 54.840 -0.083 0.000 1.066 26 L CB 1.537 43.536 42.059 -0.101 0.000 1.588 26 L HN -0.257 7.918 8.230 -0.091 0.000 0.391 27 Q N -2.733 116.916 119.800 -0.252 0.000 3.439 27 Q HA -0.066 3.877 4.340 -0.661 0.000 0.168 27 Q C -0.917 175.072 176.000 -0.018 0.000 0.875 27 Q CA -0.302 55.340 55.803 -0.268 0.000 1.344 27 Q CB 0.605 29.302 28.738 -0.067 0.000 1.442 27 Q HN -0.000 8.169 8.270 -0.168 0.000 0.648 28 c N 6.710 125.440 118.600 0.216 0.000 1.849 28 c HA -0.259 4.623 4.570 0.216 -0.183 0.424 28 c C -0.181 173.985 174.090 0.126 0.000 1.528 28 c CA 2.095 58.590 56.329 0.276 0.000 1.490 28 c CB -1.891 40.820 42.510 0.335 0.000 2.760 28 c HN 0.497 8.916 8.230 0.316 0.000 0.603 29 M N 9.855 129.498 119.600 0.073 0.000 2.238 29 M HA 0.137 4.639 4.480 0.037 0.000 0.278 29 M C -2.087 174.222 176.300 0.015 0.000 1.040 29 M CA 0.019 55.343 55.300 0.040 0.000 0.969 29 M CB 3.263 35.887 32.600 0.040 0.000 1.694 29 M HN 0.958 9.186 8.290 0.071 0.104 0.472 30 G N 1.323 110.118 108.800 -0.007 0.000 2.344 30 G HA2 -0.065 3.866 3.960 -0.048 0.000 0.282 30 G HA3 -0.065 3.882 3.960 -0.022 0.000 0.282 30 G C -2.753 172.104 174.900 -0.072 0.000 1.281 30 G CA -0.304 44.774 45.100 -0.037 0.000 0.877 30 G HN -0.266 8.022 8.290 -0.005 0.000 0.494 31 c N -0.822 117.699 118.600 -0.132 0.000 2.441 31 c HA 0.182 4.678 4.570 -0.124 0.000 0.318 31 c C -0.041 173.802 174.090 -0.411 0.000 1.222 31 c CA -0.029 56.194 56.329 -0.177 0.000 1.474 31 c CB 0.338 42.788 42.510 -0.099 0.000 2.125 31 c HN -0.264 7.789 8.230 -0.143 0.092 0.479 32 c N 8.297 126.690 118.600 -0.345 0.000 2.319 32 c HA 0.145 4.256 4.570 -0.765 0.000 0.350 32 c C -0.892 172.977 174.090 -0.370 0.000 1.326 32 c CA -0.187 55.858 56.329 -0.474 0.000 1.737 32 c CB -3.003 39.390 42.510 -0.194 0.000 1.988 32 c HN 1.028 9.141 8.230 -0.196 0.000 0.582 33 F N -2.351 117.608 119.950 0.015 0.000 2.183 33 F HA -0.405 4.130 4.527 0.014 0.000 0.318 33 F C -1.997 173.810 175.800 0.012 0.000 0.129 33 F CA 0.740 58.748 58.000 0.014 0.000 0.912 33 F CB -1.075 37.934 39.000 0.014 0.000 4.134 33 F HN -0.075 7.839 8.300 -0.464 0.108 0.137 34 S N -0.725 115.120 115.700 0.241 0.000 2.569 34 S HA 0.161 4.693 4.470 0.104 0.000 0.280 34 S C -1.141 173.523 174.600 0.105 0.000 1.111 34 S CA -0.365 57.912 58.200 0.127 0.000 0.887 34 S CB 1.136 64.391 63.200 0.091 0.000 1.095 34 S HN -0.077 8.401 8.310 0.280 0.000 0.476 35 R N 6.665 127.212 120.500 0.079 0.000 2.629 35 R HA 0.202 4.583 4.340 0.067 0.000 0.275 35 R C -1.432 174.911 176.300 0.071 0.000 1.719 35 R CA 0.313 56.454 56.100 0.068 0.000 1.472 35 R CB 0.478 30.813 30.300 0.058 0.000 1.237 35 R HN 0.499 8.810 8.270 0.069 0.000 0.589 36 A N 1.970 124.837 122.820 0.080 0.000 2.320 36 A HA 0.253 4.626 4.320 0.089 0.000 0.334 36 A C -1.235 176.445 177.584 0.160 0.000 1.147 36 A CA -0.388 51.704 52.037 0.091 0.000 0.820 36 A CB 1.484 20.516 19.000 0.054 0.000 1.218 36 A HN 0.044 8.239 8.150 0.074 0.000 0.482 37 Y N 1.271 121.571 120.300 0.000 0.000 2.278 37 Y HA 0.232 4.781 4.550 -0.001 0.000 0.328 37 Y C -2.742 173.157 175.900 -0.003 0.000 1.166 37 Y CA -2.349 55.750 58.100 -0.001 0.000 1.211 37 Y CB 0.666 39.125 38.460 -0.001 0.000 1.167 37 Y HN 0.044 8.412 8.280 0.146 0.000 0.434 38 P HA 0.345 4.642 4.420 -0.205 0.000 0.268 38 P C -2.106 174.860 177.300 -0.557 0.000 1.205 38 P CA 0.255 63.137 63.100 -0.363 0.000 0.771 38 P CB 1.118 32.668 31.700 -0.250 0.000 0.858 39 T N 2.601 116.989 114.554 -0.275 0.000 2.991 39 T HA 0.278 4.480 4.350 -0.247 0.000 0.303 39 T C -2.414 172.232 174.700 -0.090 0.000 1.015 39 T CA -1.630 60.361 62.100 -0.181 0.000 1.007 39 T CB 0.988 69.832 68.868 -0.041 0.000 1.034 39 T HN -0.398 7.738 8.240 -0.173 0.000 0.446 40 P HA 0.241 4.633 4.420 -0.046 0.000 0.263 40 P C -1.045 176.242 177.300 -0.022 0.000 1.601 40 P CA -0.064 63.011 63.100 -0.043 0.000 1.161 40 P CB -0.445 31.233 31.700 -0.037 0.000 1.730 41 L N 5.215 126.426 121.223 -0.019 0.000 2.788 41 L HA 0.231 4.569 4.340 -0.002 0.000 0.151 41 L C 1.587 178.452 176.870 -0.008 0.000 1.548 41 L CA 0.397 55.232 54.840 -0.008 0.000 2.184 41 L CB -0.012 42.043 42.059 -0.007 0.000 2.730 41 L HN -0.156 8.058 8.230 -0.026 0.000 0.588 42 R N -1.145 119.352 120.500 -0.006 0.000 2.350 42 R HA 0.041 4.378 4.340 -0.007 0.000 0.199 42 R C -0.498 175.799 176.300 -0.007 0.000 0.876 42 R CA 0.047 56.144 56.100 -0.006 0.000 1.062 42 R CB 0.507 30.805 30.300 -0.003 0.000 1.263 42 R HN 0.208 8.475 8.270 -0.005 0.000 0.641 43 S N 1.097 116.793 115.700 -0.006 0.000 3.454 43 S HA -0.185 4.281 4.470 -0.006 0.000 0.508 43 S C 0.145 174.742 174.600 -0.005 0.000 0.738 43 S CA 0.213 58.409 58.200 -0.007 0.000 1.383 43 S CB 0.230 63.425 63.200 -0.009 0.000 0.945 43 S HN -0.118 8.188 8.310 -0.006 0.000 0.768 44 K N 4.053 124.451 120.400 -0.004 0.000 1.972 44 K HA -0.310 4.008 4.320 -0.003 0.000 0.227 44 K C 0.798 177.396 176.600 -0.004 0.000 1.046 44 K CA 1.776 58.061 56.287 -0.003 0.000 1.013 44 K CB 0.154 32.653 32.500 -0.002 0.000 0.741 44 K HN 0.127 8.375 8.250 -0.004 0.000 0.446 45 K N -3.010 117.388 120.400 -0.004 0.000 2.633 45 K HA -0.097 4.221 4.320 -0.003 0.000 0.283 45 K C -0.546 176.052 176.600 -0.005 0.000 1.081 45 K CA 0.350 56.635 56.287 -0.004 0.000 0.923 45 K CB 0.310 32.808 32.500 -0.004 0.000 1.110 45 K HN 0.026 8.274 8.250 -0.003 0.000 0.480 46 T N -2.019 112.532 114.554 -0.005 0.000 2.672 46 T HA -0.255 4.092 4.350 -0.005 0.000 0.367 46 T C 1.084 175.780 174.700 -0.007 0.000 1.064 46 T CA 1.571 63.667 62.100 -0.006 0.000 1.113 46 T CB 0.309 69.174 68.868 -0.006 0.000 1.036 46 T HN -0.039 8.198 8.240 -0.004 0.000 0.538 47 M N -1.649 117.947 119.600 -0.007 0.000 2.168 47 M HA -0.359 4.115 4.480 -0.009 0.000 0.248 47 M C -0.165 176.130 176.300 -0.010 0.000 1.086 47 M CA 2.990 58.285 55.300 -0.009 0.000 1.070 47 M CB -1.110 31.484 32.600 -0.009 0.000 1.332 47 M HN 0.173 8.459 8.290 -0.007 0.000 0.399 48 L N -8.514 112.704 121.223 -0.009 0.000 2.279 48 L HA 0.460 4.794 4.340 -0.011 0.000 0.262 48 L C -2.458 174.407 176.870 -0.008 0.000 1.019 48 L CA -1.600 53.234 54.840 -0.010 0.000 0.823 48 L CB 2.336 44.389 42.059 -0.010 0.000 1.358 48 L HN -0.756 7.444 8.230 -0.008 0.024 0.432 49 V N -2.845 117.064 119.914 -0.008 0.000 2.577 49 V HA 0.367 4.484 4.120 -0.006 0.000 0.303 49 V C 0.240 176.330 176.094 -0.006 0.000 1.042 49 V CA -2.009 60.287 62.300 -0.006 0.000 0.872 49 V CB 1.098 32.918 31.823 -0.005 0.000 0.998 49 V HN 0.134 8.319 8.190 -0.009 0.000 0.423 50 Q N 3.107 122.904 119.800 -0.006 0.000 0.407 50 Q HA -0.354 3.983 4.340 -0.006 0.000 0.313 50 Q C -1.602 174.393 176.000 -0.008 0.000 1.086 50 Q CA 0.892 56.691 55.803 -0.006 0.000 0.270 50 Q CB -0.312 28.422 28.738 -0.005 0.000 5.580 50 Q HN 0.265 8.532 8.270 -0.005 0.000 0.313 51 K N 1.438 121.833 120.400 -0.009 0.000 2.206 51 K HA 0.153 4.467 4.320 -0.010 0.000 0.264 51 K C -1.094 175.498 176.600 -0.012 0.000 0.967 51 K CA -0.411 55.870 56.287 -0.011 0.000 0.844 51 K CB 0.552 33.045 32.500 -0.012 0.000 1.099 51 K HN 0.118 8.363 8.250 -0.008 0.000 0.441 52 N N 3.619 122.311 118.700 -0.012 0.000 2.229 52 N HA 0.155 4.886 4.740 -0.015 0.000 0.298 52 N C -1.459 174.044 175.510 -0.012 0.000 1.114 52 N CA -0.650 52.392 53.050 -0.013 0.000 0.776 52 N CB 0.992 39.472 38.487 -0.012 0.000 1.501 52 N HN 0.223 8.596 8.380 -0.012 0.000 0.474 53 V N -2.656 117.250 119.914 -0.013 0.000 2.966 53 V HA 0.265 4.379 4.120 -0.010 0.000 0.317 53 V C 1.070 177.160 176.094 -0.006 0.000 1.070 53 V CA -1.945 60.349 62.300 -0.010 0.000 1.008 53 V CB 1.578 33.393 31.823 -0.012 0.000 1.070 53 V HN -0.117 8.064 8.190 -0.015 0.000 0.457 54 T N 2.858 117.411 114.554 -0.002 0.000 3.007 54 T HA -0.175 4.177 4.350 0.003 0.000 0.270 54 T C -1.050 173.656 174.700 0.009 0.000 1.107 54 T CA 1.572 63.674 62.100 0.004 0.000 1.118 54 T CB 0.090 68.961 68.868 0.006 0.000 0.889 54 T HN 0.092 8.330 8.240 -0.003 0.000 0.506 55 S N -1.458 114.245 115.700 0.004 0.000 3.232 55 S HA -0.302 4.167 4.470 -0.001 0.000 0.706 55 S C -1.280 173.330 174.600 0.015 0.000 0.765 55 S CA 0.960 59.163 58.200 0.005 0.000 1.402 55 S CB -0.089 63.114 63.200 0.005 0.000 1.062 55 S HN -0.330 7.924 8.310 -0.001 0.055 0.744 56 E N 1.500 121.707 120.200 0.012 0.000 2.330 56 E HA -0.040 4.328 4.350 0.029 0.000 0.204 56 E C -0.237 176.366 176.600 0.005 0.000 1.024 56 E CA 0.719 57.131 56.400 0.019 0.000 1.545 56 E CB 0.759 30.474 29.700 0.025 0.000 3.224 56 E HN 0.079 8.442 8.360 0.005 0.000 1.075 57 S N 3.094 118.793 115.700 -0.001 0.000 3.988 57 S HA -0.063 4.400 4.470 -0.012 0.000 0.180 57 S C 0.344 174.935 174.600 -0.015 0.000 1.242 57 S CA -0.957 57.237 58.200 -0.009 0.000 0.947 57 S CB -1.825 61.371 63.200 -0.007 0.000 1.519 57 S HN -0.101 8.209 8.310 0.000 0.000 0.439 58 T N 0.787 115.327 114.554 -0.022 0.000 2.932 58 T HA -0.085 4.251 4.350 -0.024 0.000 0.312 58 T C 0.423 175.099 174.700 -0.041 0.000 1.071 58 T CA -0.083 61.998 62.100 -0.032 0.000 1.128 58 T CB 0.577 69.420 68.868 -0.041 0.000 0.984 58 T HN -0.124 8.023 8.240 -0.022 0.079 0.549 59 c N 1.458 120.030 118.600 -0.048 0.000 2.298 59 c HA 0.231 4.780 4.570 -0.035 0.000 0.323 59 c C -0.025 174.008 174.090 -0.095 0.000 1.284 59 c CA -1.671 54.627 56.329 -0.051 0.000 1.577 59 c CB 0.442 42.933 42.510 -0.031 0.000 2.249 59 c HN 0.270 8.515 8.230 -0.050 -0.045 0.497 60 c N 6.889 125.451 118.600 -0.063 0.000 2.438 60 c HA 0.306 5.053 4.570 -0.129 -0.254 0.366 60 c C -0.048 174.043 174.090 0.001 0.000 1.390 60 c CA -2.426 53.872 56.329 -0.051 0.000 1.725 60 c CB -1.903 40.601 42.510 -0.010 0.000 2.664 60 c HN 0.528 8.737 8.230 -0.036 0.000 0.578 61 V N -0.276 119.628 119.914 -0.017 0.000 2.620 61 V HA -0.266 3.823 4.120 -0.051 0.000 0.250 61 V C -0.220 175.888 176.094 0.024 0.000 0.990 61 V CA -0.179 62.122 62.300 0.000 0.000 1.196 61 V CB -2.200 29.647 31.823 0.040 0.000 1.075 61 V HN -0.399 7.679 8.190 -0.074 0.067 0.473 62 A N 5.714 128.400 122.820 -0.224 0.000 2.062 62 A HA -0.392 3.883 4.320 -0.185 -0.066 0.330 62 A C -0.070 177.479 177.584 -0.059 0.000 0.781 62 A CA 1.248 53.104 52.037 -0.303 0.000 1.457 62 A CB -0.281 18.133 19.000 -0.977 0.000 0.630 62 A HN -0.152 7.808 8.150 -0.314 0.002 0.241 63 K N 2.744 123.104 120.400 -0.065 0.000 2.152 63 K HA -0.330 3.655 4.320 -0.559 0.000 0.206 63 K C 0.275 176.803 176.600 -0.120 0.000 1.048 63 K CA 1.816 57.936 56.287 -0.280 0.000 0.933 63 K CB 0.519 32.829 32.500 -0.317 0.000 0.721 63 K HN -0.059 8.159 8.250 -0.018 0.020 0.447 64 S N -5.643 110.032 115.700 -0.043 0.000 2.546 64 S HA 0.143 4.553 4.470 -0.101 0.000 0.274 64 S C -2.144 172.495 174.600 0.065 0.000 1.121 64 S CA -0.845 57.319 58.200 -0.059 0.000 0.887 64 S CB 2.543 65.669 63.200 -0.123 0.000 1.094 64 S HN -0.622 7.532 8.310 -0.038 0.132 0.474 65 Y N -0.893 119.406 120.300 -0.002 0.000 2.576 65 Y HA 0.754 5.578 4.550 0.143 -0.188 0.346 65 Y C -1.608 174.316 175.900 0.040 0.000 1.018 65 Y CA -2.648 55.495 58.100 0.072 0.000 1.050 65 Y CB 2.109 40.626 38.460 0.095 0.000 1.280 65 Y HN 0.117 7.930 8.280 -0.779 0.000 0.474 66 N N 0.069 118.874 118.700 0.175 0.000 2.365 66 N HA 0.007 4.750 4.740 0.005 0.000 0.257 66 N C -1.569 173.983 175.510 0.069 0.000 1.287 66 N CA -1.273 51.809 53.050 0.053 0.000 0.882 66 N CB 0.896 39.379 38.487 -0.007 0.000 1.250 66 N HN 0.151 8.476 8.380 0.257 0.209 0.507 67 R N -1.115 119.499 120.500 0.190 0.000 3.259 67 R HA -0.262 4.242 4.340 0.099 -0.104 0.182 67 R C -1.257 175.052 176.300 0.015 0.000 0.780 67 R CA 1.379 57.553 56.100 0.123 0.000 0.926 67 R CB 0.238 30.645 30.300 0.178 0.000 1.019 67 R HN -0.286 8.083 8.270 0.358 0.116 0.345 68 V N -0.889 119.001 119.914 -0.040 0.000 2.724 68 V HA 0.334 4.418 4.120 -0.060 0.000 0.341 68 V C -1.571 174.596 176.094 0.122 0.000 1.254 68 V CA -2.715 59.513 62.300 -0.121 0.000 1.261 68 V CB 0.937 32.365 31.823 -0.659 0.000 1.445 68 V HN 0.071 8.253 8.190 -0.013 0.000 0.652 69 T N 3.254 117.894 114.554 0.143 0.000 2.437 69 T HA -0.311 4.294 4.350 0.179 -0.148 0.212 69 T C -0.200 174.671 174.700 0.284 0.000 1.046 69 T CA 2.412 64.624 62.100 0.186 0.000 1.191 69 T CB 0.271 69.213 68.868 0.123 0.000 1.010 69 T HN -0.554 7.742 8.240 0.093 0.000 0.462 70 V N 3.624 123.695 119.914 0.262 0.000 3.485 70 V HA 0.229 4.417 4.120 0.114 0.000 0.293 70 V C -0.666 175.335 176.094 -0.154 0.000 1.253 70 V CA -2.332 60.005 62.300 0.061 0.000 0.991 70 V CB 1.824 33.586 31.823 -0.101 0.000 1.252 70 V HN -0.196 8.099 8.190 0.304 0.078 0.473 71 M N -3.203 116.046 119.600 -0.584 0.000 2.134 71 M HA -0.371 3.932 4.480 -0.296 0.000 0.346 71 M C 0.781 176.976 176.300 -0.174 0.000 0.999 71 M CA 1.790 56.779 55.300 -0.518 0.000 0.872 71 M CB -0.932 31.082 32.600 -0.976 0.000 1.633 71 M HN 0.183 7.906 8.290 -0.945 0.000 0.468 72 G N -1.550 107.217 108.800 -0.055 0.000 2.309 72 G HA2 -0.430 3.602 3.960 0.120 0.000 0.286 72 G HA3 -0.430 3.550 3.960 0.032 0.000 0.286 72 G C 0.005 174.977 174.900 0.120 0.000 1.002 72 G CA 0.515 45.654 45.100 0.065 0.000 0.786 72 G HN 0.575 8.813 8.290 -0.086 0.000 0.511 73 G N -1.830 107.027 108.800 0.095 0.000 2.225 73 G HA2 -0.410 3.586 3.960 0.061 0.000 0.264 73 G HA3 -0.410 3.595 3.960 0.083 0.004 0.264 73 G C -0.221 174.769 174.900 0.150 0.000 1.060 73 G CA -0.199 44.959 45.100 0.096 0.000 0.833 73 G HN -0.411 7.849 8.290 0.044 0.056 0.498 74 F N 0.024 119.933 119.950 -0.068 0.000 2.646 74 F HA -0.236 4.253 4.527 -0.063 0.000 0.321 74 F C -0.554 175.232 175.800 -0.024 0.000 1.241 74 F CA 1.611 59.575 58.000 -0.061 0.000 1.365 74 F CB 1.157 40.100 39.000 -0.095 0.000 1.143 74 F HN -0.028 8.244 8.300 0.343 0.234 0.601 75 K N -0.521 119.907 120.400 0.047 0.000 2.790 75 K HA 0.180 4.537 4.320 0.062 0.000 0.253 75 K C -1.173 175.427 176.600 -0.000 0.000 1.082 75 K CA -0.394 55.902 56.287 0.016 0.000 1.067 75 K CB 1.036 33.507 32.500 -0.050 0.000 1.284 75 K HN 0.118 8.322 8.250 -0.077 0.000 0.529 76 V N -2.457 117.468 119.914 0.019 0.000 3.577 76 V HA 0.028 4.043 4.120 -0.175 0.000 0.294 76 V C 0.118 176.120 176.094 -0.154 0.000 1.317 76 V CA -1.317 60.912 62.300 -0.119 0.000 1.169 76 V CB -0.388 31.380 31.823 -0.092 0.000 1.011 76 V HN 0.049 8.277 8.190 0.063 0.000 0.426 77 E N -1.353 118.889 120.200 0.070 0.000 2.116 77 E HA -0.536 4.002 4.350 0.225 -0.053 0.209 77 E C -0.553 176.265 176.600 0.364 0.000 1.364 77 E CA 0.649 57.209 56.400 0.267 0.000 0.708 77 E CB -2.571 27.302 29.700 0.287 0.000 1.090 77 E HN 0.204 8.475 8.360 0.042 0.114 0.340 78 N N -2.716 116.033 118.700 0.082 0.000 3.024 78 N HA -0.455 4.236 4.740 -0.101 -0.011 0.296 78 N C 0.096 175.696 175.510 0.151 0.000 1.053 78 N CA 0.831 53.885 53.050 0.007 0.000 0.866 78 N CB -0.628 37.825 38.487 -0.058 0.000 0.929 78 N HN -0.117 8.236 8.380 0.013 0.035 0.619 79 H N 0.850 119.960 119.070 0.067 0.000 3.231 79 H HA -0.326 4.539 4.556 0.118 -0.238 0.280 79 H C 1.004 176.355 175.328 0.039 0.000 0.901 79 H CA 0.715 56.808 56.048 0.075 0.000 1.414 79 H CB -0.142 29.660 29.762 0.067 0.000 1.433 79 H HN -0.092 8.116 8.280 -0.133 -0.008 0.549 80 T N 2.493 117.137 114.554 0.150 0.000 3.014 80 T HA 0.016 4.401 4.350 0.059 0.000 0.250 80 T C -1.180 173.544 174.700 0.040 0.000 1.060 80 T CA -0.580 61.556 62.100 0.060 0.000 1.040 80 T CB 2.249 71.120 68.868 0.005 0.000 0.971 80 T HN 0.538 8.742 8.240 0.154 0.128 0.497 81 A N 0.660 123.505 122.820 0.042 0.000 2.566 81 A HA 0.139 4.475 4.320 0.027 0.000 0.297 81 A C -2.507 175.083 177.584 0.010 0.000 1.059 81 A CA 0.055 52.099 52.037 0.013 0.000 0.691 81 A CB 2.305 21.284 19.000 -0.034 0.000 1.282 81 A HN -0.543 7.606 8.150 0.065 0.039 0.401 82 c N 1.146 119.770 118.600 0.039 0.000 2.481 82 c HA 0.328 5.014 4.570 0.066 -0.077 0.324 82 c C -1.367 172.812 174.090 0.149 0.000 1.170 82 c CA -0.089 56.285 56.329 0.074 0.000 1.361 82 c CB 1.416 43.965 42.510 0.065 0.000 1.977 82 c HN 0.290 8.546 8.230 0.043 0.000 0.459 83 H N 1.249 120.307 119.070 -0.021 0.000 2.860 83 H HA 0.265 4.820 4.556 -0.003 0.000 0.312 83 H C -0.615 174.709 175.328 -0.007 0.000 0.995 83 H CA -2.451 53.592 56.048 -0.008 0.000 1.311 83 H CB 0.707 30.469 29.762 -0.000 0.000 1.478 83 H HN 0.077 8.660 8.280 0.506 0.000 0.508 84 c N 6.722 125.287 118.600 -0.058 0.000 2.905 84 c HA -0.169 4.429 4.570 -0.113 -0.096 0.371 84 c C 0.246 174.216 174.090 -0.201 0.000 1.299 84 c CA 2.180 58.439 56.329 -0.117 0.000 2.016 84 c CB -1.078 41.394 42.510 -0.063 0.000 2.596 84 c HN 0.696 8.932 8.230 0.010 0.000 0.747 85 S N -0.553 115.064 115.700 -0.138 0.000 3.381 85 S HA -0.411 4.024 4.470 -0.058 0.000 0.636 85 S C -1.215 173.272 174.600 -0.187 0.000 2.614 85 S CA 1.503 59.636 58.200 -0.111 0.000 2.810 85 S CB 0.147 63.307 63.200 -0.068 0.000 0.331 85 S HN 0.169 8.480 8.310 -0.098 -0.060 1.788 86 T N -0.596 113.905 114.554 -0.088 0.000 1.523 86 T HA -0.394 3.972 4.350 0.028 0.000 0.647 86 T C -1.628 173.021 174.700 -0.084 0.000 0.953 86 T CA 1.700 63.757 62.100 -0.070 0.000 3.437 86 T CB -0.664 68.138 68.868 -0.111 0.000 1.965 86 T HN 0.029 8.259 8.240 -0.017 0.000 0.376 87 c N 3.349 121.933 118.600 -0.027 0.000 3.028 87 c HA 0.229 4.811 4.570 0.019 0.000 0.338 87 c C 1.016 175.098 174.090 -0.014 0.000 1.366 87 c CA -2.404 53.922 56.329 -0.006 0.000 1.610 87 c CB 2.538 45.047 42.510 -0.001 0.000 2.063 87 c HN 0.153 8.377 8.230 -0.010 0.000 0.463 88 Y N -0.825 119.455 120.300 -0.033 0.000 2.578 88 Y HA -0.049 4.453 4.550 -0.080 0.000 0.297 88 Y C -1.497 174.394 175.900 -0.015 0.000 1.176 88 Y CA 0.621 58.696 58.100 -0.042 0.000 1.315 88 Y CB 0.252 38.704 38.460 -0.014 0.000 1.031 88 Y HN 0.286 8.706 8.280 0.234 0.000 0.524 89 Y N 0.003 119.915 120.300 -0.647 0.000 1.936 89 Y HA -0.023 4.161 4.550 -0.610 0.000 0.310 89 Y C -1.921 173.733 175.900 -0.409 0.000 1.161 89 Y CA -1.281 56.415 58.100 -0.674 0.000 1.791 89 Y CB -0.662 37.233 38.460 -0.940 0.000 1.257 89 Y HN -0.596 7.417 8.280 -0.263 0.109 0.382 90 H N 3.024 122.153 119.070 0.098 0.000 2.679 90 H HA 0.119 4.662 4.556 -0.023 0.000 0.369 90 H C -0.694 174.648 175.328 0.024 0.000 1.178 90 H CA -0.300 55.763 56.048 0.025 0.000 1.419 90 H CB 0.897 30.664 29.762 0.008 0.000 1.458 90 H HN 0.123 7.942 8.280 -0.770 0.000 0.605 91 K N 0.386 120.868 120.400 0.138 0.000 4.672 91 K HA -0.267 4.057 4.320 0.007 0.000 0.423 91 K C -2.058 174.502 176.600 -0.066 0.000 1.135 91 K CA 0.499 56.807 56.287 0.036 0.000 1.181 91 K CB -1.413 31.133 32.500 0.077 0.000 1.617 91 K HN 0.429 8.745 8.250 0.111 0.000 0.416 92 S N 0.000 115.652 115.700 -0.081 0.000 2.498 92 S HA 0.000 4.391 4.470 -0.132 0.000 0.327 92 S CA 0.000 58.124 58.200 -0.127 0.000 1.107 92 S CB 0.000 63.068 63.200 -0.220 0.000 0.593 92 S HN 0.000 8.282 8.310 -0.047 0.000 0.517