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 2jn6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPTKTYSEEF KRDAVALYEN SDGASLQQIA NDLGINRVTL KNWIIKYGSN DATA SEQUENCE HNVQGTTPSA AVSEAEQIRQ LKKENALQRA RTRHPAESCL EHHHHHH 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 M HA 0.000 4.485 4.480 0.008 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.609 32.600 0.014 0.000 1.302 2 P HA 0.172 4.594 4.420 0.004 0.000 0.274 2 P C -1.007 176.302 177.300 0.014 0.000 1.231 2 P CA -0.631 62.473 63.100 0.008 0.000 0.790 2 P CB 0.553 32.257 31.700 0.006 0.000 0.951 3 T N -0.590 113.970 114.554 0.010 0.000 2.749 3 T HA -0.057 4.307 4.350 0.024 0.000 0.295 3 T C 0.405 175.120 174.700 0.024 0.000 0.936 3 T CA -0.794 61.314 62.100 0.013 0.000 1.060 3 T CB 0.655 69.516 68.868 -0.012 0.000 0.904 3 T HN 0.137 8.380 8.240 0.005 0.000 0.500 4 K N 7.094 127.527 120.400 0.056 0.000 2.083 4 K HA 0.045 4.399 4.320 0.058 0.000 0.246 4 K C -0.513 176.166 176.600 0.131 0.000 1.160 4 K CA -1.017 55.322 56.287 0.087 0.000 1.060 4 K CB -1.277 31.284 32.500 0.103 0.000 1.417 4 K HN 0.445 8.734 8.250 0.065 0.000 0.329 5 T N 4.964 119.541 114.554 0.038 0.000 2.913 5 T HA -0.088 4.128 4.350 -0.223 0.000 0.297 5 T C -1.156 173.565 174.700 0.036 0.000 1.029 5 T CA 0.276 62.335 62.100 -0.068 0.000 1.104 5 T CB 1.068 69.881 68.868 -0.090 0.000 0.964 5 T HN -0.468 7.770 8.240 0.023 0.015 0.532 6 Y N 2.899 123.168 120.300 -0.050 0.000 2.330 6 Y HA 0.255 4.723 4.550 -0.137 0.000 0.324 6 Y C -1.808 174.052 175.900 -0.066 0.000 1.093 6 Y CA -2.136 55.909 58.100 -0.091 0.000 1.103 6 Y CB 0.875 39.283 38.460 -0.086 0.000 1.183 6 Y HN -0.116 7.794 8.280 -0.617 0.000 0.433 7 S N 4.231 119.933 115.700 0.004 0.000 2.593 7 S HA 0.042 4.462 4.470 -0.083 0.000 0.269 7 S C 1.092 175.681 174.600 -0.018 0.000 1.334 7 S CA -0.698 57.483 58.200 -0.032 0.000 1.015 7 S CB 1.118 64.305 63.200 -0.022 0.000 0.912 7 S HN -0.068 8.251 8.310 0.014 0.000 0.541 8 E N 2.637 122.796 120.200 -0.067 0.000 2.204 8 E HA -0.349 3.905 4.350 -0.160 0.000 0.195 8 E C 1.869 178.362 176.600 -0.179 0.000 0.990 8 E CA 2.871 59.190 56.400 -0.134 0.000 0.821 8 E CB -0.412 29.220 29.700 -0.114 0.000 0.750 8 E HN 0.637 8.957 8.360 -0.066 0.000 0.477 9 E N -0.216 119.929 120.200 -0.092 0.000 2.130 9 E HA -0.267 4.017 4.350 -0.109 0.000 0.196 9 E C 1.699 178.257 176.600 -0.070 0.000 0.998 9 E CA 2.835 59.190 56.400 -0.074 0.000 0.806 9 E CB -0.718 28.973 29.700 -0.016 0.000 0.738 9 E HN 0.311 8.602 8.360 -0.060 0.034 0.459 10 F N -0.719 119.115 119.950 -0.192 0.000 2.113 10 F HA -0.298 4.160 4.527 -0.115 0.000 0.297 10 F C 1.518 177.103 175.800 -0.358 0.000 1.103 10 F CA 3.528 61.409 58.000 -0.199 0.000 1.248 10 F CB 0.282 39.194 39.000 -0.148 0.000 0.999 10 F HN -0.529 7.711 8.300 0.102 0.121 0.475 11 K N -1.187 118.887 120.400 -0.543 0.000 2.057 11 K HA -0.479 3.200 4.320 -1.069 0.000 0.207 11 K C 2.183 178.447 176.600 -0.560 0.000 1.049 11 K CA 3.586 59.358 56.287 -0.858 0.000 0.931 11 K CB -0.399 31.487 32.500 -1.024 0.000 0.714 11 K HN -0.699 7.321 8.250 -0.382 0.000 0.440 12 R N -0.977 119.221 120.500 -0.502 0.000 2.080 12 R HA -0.441 3.639 4.340 -0.434 0.000 0.236 12 R C 1.695 177.856 176.300 -0.231 0.000 1.137 12 R CA 3.751 59.631 56.100 -0.367 0.000 0.943 12 R CB -0.082 30.052 30.300 -0.277 0.000 0.846 12 R HN 0.389 8.268 8.270 -0.470 0.109 0.431 13 D N -1.788 118.478 120.400 -0.224 0.000 2.144 13 D HA -0.278 4.291 4.640 -0.118 0.000 0.200 13 D C 1.749 177.947 176.300 -0.169 0.000 0.978 13 D CA 3.339 57.235 54.000 -0.173 0.000 0.833 13 D CB -0.071 40.626 40.800 -0.172 0.000 0.961 13 D HN 0.107 8.217 8.370 -0.248 0.111 0.470 14 A N -0.409 122.265 122.820 -0.242 0.000 1.877 14 A HA -0.209 4.029 4.320 -0.137 0.000 0.216 14 A C 2.386 179.976 177.584 0.010 0.000 1.186 14 A CA 3.211 55.174 52.037 -0.124 0.000 0.620 14 A CB -0.516 18.466 19.000 -0.030 0.000 0.822 14 A HN -0.136 7.792 8.150 -0.352 0.012 0.443 15 V N -2.078 117.839 119.914 0.005 0.000 2.453 15 V HA -0.448 3.754 4.120 0.136 0.000 0.247 15 V C 1.953 178.110 176.094 0.105 0.000 1.048 15 V CA 3.204 65.555 62.300 0.083 0.000 1.049 15 V CB -0.894 30.963 31.823 0.057 0.000 0.672 15 V HN -0.403 7.742 8.190 -0.074 0.000 0.457 16 A N -0.218 122.615 122.820 0.021 0.000 1.972 16 A HA -0.186 4.333 4.320 0.033 -0.178 0.219 16 A C 2.033 179.638 177.584 0.034 0.000 1.169 16 A CA 2.696 54.743 52.037 0.018 0.000 0.635 16 A CB -0.485 18.500 19.000 -0.025 0.000 0.810 16 A HN -0.170 7.882 8.150 -0.035 0.076 0.446 17 L N -2.210 119.035 121.223 0.036 0.000 2.141 17 L HA -0.256 4.094 4.340 0.016 0.000 0.209 17 L C 2.243 179.166 176.870 0.088 0.000 1.094 17 L CA 2.000 56.864 54.840 0.041 0.000 0.763 17 L CB -1.301 40.773 42.059 0.025 0.000 0.908 17 L HN -0.075 8.064 8.230 0.014 0.099 0.437 18 Y N 0.460 120.765 120.300 0.007 0.000 2.421 18 Y HA -0.415 4.147 4.550 0.020 0.000 0.292 18 Y C 0.721 176.639 175.900 0.030 0.000 1.136 18 Y CA 2.817 60.932 58.100 0.026 0.000 1.255 18 Y CB -0.483 38.006 38.460 0.048 0.000 0.991 18 Y HN -0.571 7.723 8.280 0.232 0.125 0.552 19 E N -4.589 115.623 120.200 0.019 0.000 2.268 19 E HA -0.303 4.001 4.350 -0.076 0.000 0.195 19 E C 0.587 177.132 176.600 -0.091 0.000 0.995 19 E CA 2.317 58.690 56.400 -0.045 0.000 0.836 19 E CB -0.458 29.251 29.700 0.015 0.000 0.763 19 E HN -0.440 7.841 8.360 0.104 0.142 0.491 20 N N -1.420 117.237 118.700 -0.072 0.000 2.279 20 N HA 0.185 4.888 4.740 -0.061 0.000 0.226 20 N C 0.634 176.092 175.510 -0.086 0.000 1.126 20 N CA 0.071 53.083 53.050 -0.063 0.000 0.846 20 N CB 0.527 38.997 38.487 -0.029 0.000 1.050 20 N HN -0.361 7.813 8.380 -0.041 0.182 0.502 21 S N 0.128 115.727 115.700 -0.168 0.000 2.469 21 S HA -0.149 4.452 4.470 -0.099 -0.191 0.238 21 S C 1.832 176.361 174.600 -0.119 0.000 0.998 21 S CA 2.957 61.052 58.200 -0.176 0.000 0.957 21 S CB -0.153 62.813 63.200 -0.389 0.000 0.764 21 S HN -0.453 7.537 8.310 -0.240 0.176 0.514 22 D N 3.744 124.079 120.400 -0.109 0.000 2.149 22 D HA -0.198 4.397 4.640 -0.074 0.000 0.194 22 D C 0.782 177.054 176.300 -0.047 0.000 1.001 22 D CA 2.363 56.320 54.000 -0.072 0.000 0.849 22 D CB 0.055 40.819 40.800 -0.059 0.000 0.939 22 D HN 0.217 8.466 8.370 -0.124 0.046 0.449 23 G N -2.583 106.193 108.800 -0.041 0.000 3.735 23 G HA2 0.066 4.013 3.960 -0.022 0.000 0.283 23 G HA3 0.066 4.013 3.960 -0.021 0.000 0.283 23 G C -2.000 172.890 174.900 -0.018 0.000 1.007 23 G CA -0.329 44.756 45.100 -0.025 0.000 0.821 23 G HN -0.493 7.758 8.290 -0.048 0.011 0.505 24 A N 0.621 123.427 122.820 -0.023 0.000 2.411 24 A HA 0.435 4.861 4.320 0.001 -0.105 0.285 24 A C -1.472 176.113 177.584 0.002 0.000 1.129 24 A CA -0.900 51.133 52.037 -0.006 0.000 0.736 24 A CB 1.675 20.675 19.000 -0.000 0.000 1.186 24 A HN -0.652 7.252 8.150 -0.039 0.222 0.445 25 S N 2.511 118.219 115.700 0.014 0.000 2.593 25 S HA -0.073 4.410 4.470 0.021 0.000 0.269 25 S C 1.722 176.354 174.600 0.053 0.000 1.334 25 S CA -1.389 56.827 58.200 0.026 0.000 1.015 25 S CB 1.129 64.340 63.200 0.020 0.000 0.912 25 S HN 0.317 8.634 8.310 0.011 0.000 0.541 26 L N 3.922 125.190 121.223 0.075 0.000 2.043 26 L HA -0.251 4.178 4.340 0.148 0.000 0.212 26 L C 1.384 178.287 176.870 0.054 0.000 1.075 26 L CA 3.636 58.534 54.840 0.097 0.000 0.752 26 L CB -0.591 41.524 42.059 0.092 0.000 0.891 26 L HN 0.506 8.776 8.230 0.067 0.000 0.432 27 Q N -0.899 118.922 119.800 0.035 0.000 2.046 27 Q HA -0.407 3.943 4.340 0.017 0.000 0.200 27 Q C 1.837 177.854 176.000 0.028 0.000 0.975 27 Q CA 3.082 58.899 55.803 0.023 0.000 0.836 27 Q CB -1.037 27.710 28.738 0.015 0.000 0.896 27 Q HN -0.210 8.079 8.270 0.034 0.001 0.428 28 Q N -1.404 118.414 119.800 0.029 0.000 2.077 28 Q HA -0.285 4.070 4.340 0.025 0.000 0.206 28 Q C 2.572 178.592 176.000 0.034 0.000 0.989 28 Q CA 3.225 59.045 55.803 0.028 0.000 0.853 28 Q CB -0.696 28.056 28.738 0.023 0.000 0.907 28 Q HN 0.193 8.406 8.270 0.029 0.074 0.418 29 I N -1.029 119.566 120.570 0.042 0.000 2.099 29 I HA -0.560 3.633 4.170 0.037 0.000 0.239 29 I C 1.578 177.720 176.117 0.042 0.000 1.066 29 I CA 3.695 65.022 61.300 0.045 0.000 1.324 29 I CB -0.434 37.607 38.000 0.068 0.000 1.037 29 I HN 0.066 8.305 8.210 0.048 0.000 0.401 30 A N -1.791 121.053 122.820 0.041 0.000 1.933 30 A HA -0.378 3.973 4.320 0.052 0.000 0.218 30 A C 1.824 179.440 177.584 0.053 0.000 1.175 30 A CA 3.152 55.215 52.037 0.043 0.000 0.628 30 A CB -0.644 18.368 19.000 0.020 0.000 0.814 30 A HN -0.530 7.644 8.150 0.040 0.000 0.444 31 N N -1.951 116.774 118.700 0.043 0.000 2.188 31 N HA -0.268 4.500 4.740 0.046 0.000 0.184 31 N C 2.000 177.541 175.510 0.050 0.000 1.018 31 N CA 2.713 55.789 53.050 0.043 0.000 0.858 31 N CB -0.052 38.454 38.487 0.032 0.000 0.989 31 N HN 0.399 8.677 8.380 0.036 0.124 0.426 32 D N -0.560 119.869 120.400 0.048 0.000 2.123 32 D HA -0.164 4.503 4.640 0.044 0.000 0.200 32 D C 1.779 178.119 176.300 0.067 0.000 0.976 32 D CA 2.477 56.506 54.000 0.049 0.000 0.831 32 D CB 0.262 41.085 40.800 0.039 0.000 0.974 32 D HN -0.183 8.109 8.370 0.044 0.104 0.469 33 L N -1.821 119.451 121.223 0.082 0.000 2.109 33 L HA -0.047 4.372 4.340 0.130 0.000 0.207 33 L C 1.497 178.456 176.870 0.149 0.000 1.086 33 L CA 1.223 56.142 54.840 0.132 0.000 0.760 33 L CB 0.673 42.824 42.059 0.154 0.000 0.910 33 L HN -0.515 7.758 8.230 0.070 0.000 0.437 34 G N -2.959 105.914 108.800 0.123 0.000 2.143 34 G HA2 -0.324 3.693 3.960 0.094 0.000 0.175 34 G HA3 -0.324 3.703 3.960 0.111 0.000 0.175 34 G C -0.959 174.019 174.900 0.129 0.000 1.004 34 G CA -0.143 45.026 45.100 0.114 0.000 0.671 34 G HN 0.086 8.329 8.290 0.105 0.109 0.512 35 I N -5.672 114.982 120.570 0.139 0.000 3.076 35 I HA 0.480 4.724 4.170 0.124 0.000 0.313 35 I C -2.063 174.094 176.117 0.067 0.000 1.053 35 I CA -2.306 59.070 61.300 0.127 0.000 1.048 35 I CB 1.544 39.658 38.000 0.191 0.000 1.264 35 I HN -0.435 7.857 8.210 0.135 0.000 0.498 36 N N 1.030 119.745 118.700 0.025 0.000 2.530 36 N HA 0.055 4.788 4.740 -0.011 0.000 0.273 36 N C 1.400 176.867 175.510 -0.072 0.000 1.173 36 N CA -0.219 52.815 53.050 -0.027 0.000 0.967 36 N CB 1.394 39.852 38.487 -0.049 0.000 1.109 36 N HN 0.040 8.433 8.380 0.021 0.000 0.453 37 R N 3.414 123.875 120.500 -0.065 0.000 2.148 37 R HA -0.217 4.093 4.340 -0.051 0.000 0.223 37 R C 1.362 177.599 176.300 -0.105 0.000 1.088 37 R CA 2.687 58.748 56.100 -0.065 0.000 0.985 37 R CB -0.425 29.850 30.300 -0.041 0.000 0.880 37 R HN 0.492 8.728 8.270 -0.057 0.000 0.451 38 V N 0.892 120.731 119.914 -0.125 0.000 2.379 38 V HA -0.335 3.710 4.120 -0.126 0.000 0.245 38 V C 1.656 177.619 176.094 -0.218 0.000 1.044 38 V CA 4.324 66.537 62.300 -0.146 0.000 1.036 38 V CB -0.420 31.323 31.823 -0.134 0.000 0.664 38 V HN 0.287 8.685 8.190 -0.116 -0.278 0.453 39 T N 2.698 117.088 114.554 -0.274 0.000 2.788 39 T HA -0.346 3.719 4.350 -0.474 0.000 0.268 39 T C 1.864 176.151 174.700 -0.688 0.000 1.044 39 T CA 4.181 65.989 62.100 -0.487 0.000 1.139 39 T CB -0.246 68.335 68.868 -0.478 0.000 0.867 39 T HN -0.735 7.562 8.240 -0.216 -0.186 0.454 40 L N 1.552 122.532 121.223 -0.405 0.000 2.017 40 L HA -0.285 3.930 4.340 -0.209 0.000 0.208 40 L C 1.021 177.794 176.870 -0.161 0.000 1.073 40 L CA 3.241 57.945 54.840 -0.227 0.000 0.745 40 L CB -0.268 41.742 42.059 -0.081 0.000 0.894 40 L HN -0.054 8.001 8.230 -0.286 0.004 0.432 41 K N -1.407 118.890 120.400 -0.172 0.000 2.103 41 K HA -0.511 3.700 4.320 -0.182 0.000 0.207 41 K C 2.255 178.777 176.600 -0.131 0.000 1.048 41 K CA 3.806 60.000 56.287 -0.155 0.000 0.930 41 K CB -0.423 31.999 32.500 -0.130 0.000 0.716 41 K HN -0.102 7.865 8.250 -0.174 0.178 0.444 42 N N -0.608 117.986 118.700 -0.177 0.000 2.043 42 N HA -0.291 4.396 4.740 -0.087 0.000 0.193 42 N C 2.101 177.627 175.510 0.027 0.000 1.037 42 N CA 4.381 57.350 53.050 -0.135 0.000 0.851 42 N CB -0.052 38.285 38.487 -0.249 0.000 1.027 42 N HN 0.001 8.227 8.380 -0.245 0.008 0.422 43 W N -1.392 119.928 121.300 0.033 0.000 2.363 43 W HA -0.211 4.561 4.660 0.187 0.000 0.296 43 W C 2.377 178.970 176.519 0.123 0.000 1.212 43 W CA 2.038 59.467 57.345 0.140 0.000 1.260 43 W CB -0.658 28.895 29.460 0.155 0.000 1.131 43 W HN -0.647 7.417 8.180 -0.193 0.000 0.530 44 I N -0.665 120.020 120.570 0.191 0.000 2.163 44 I HA -0.637 3.573 4.170 0.066 0.000 0.243 44 I C 2.435 178.567 176.117 0.026 0.000 1.085 44 I CA 4.586 65.890 61.300 0.008 0.000 1.347 44 I CB -0.339 37.468 38.000 -0.321 0.000 1.044 44 I HN -0.054 8.219 8.210 0.126 0.012 0.408 45 I N -1.287 119.288 120.570 0.008 0.000 2.500 45 I HA -0.439 3.749 4.170 0.029 0.000 0.252 45 I C 1.807 177.937 176.117 0.022 0.000 1.142 45 I CA 3.604 64.913 61.300 0.015 0.000 1.451 45 I CB -0.378 37.616 38.000 -0.009 0.000 1.093 45 I HN -0.211 7.994 8.210 -0.009 0.000 0.430 46 K N 0.708 121.128 120.400 0.033 0.000 2.097 46 K HA -0.310 3.955 4.320 -0.093 0.000 0.205 46 K C 2.272 178.741 176.600 -0.217 0.000 1.050 46 K CA 3.561 59.796 56.287 -0.087 0.000 0.938 46 K CB 0.181 32.636 32.500 -0.075 0.000 0.718 46 K HN 0.041 8.237 8.250 0.088 0.107 0.442 47 Y N -3.937 116.395 120.300 0.052 0.000 2.500 47 Y HA 0.028 4.585 4.550 0.012 0.000 0.284 47 Y C 2.204 178.098 175.900 -0.009 0.000 1.118 47 Y CA 1.273 59.384 58.100 0.018 0.000 1.241 47 Y CB 1.152 39.620 38.460 0.012 0.000 1.171 47 Y HN 0.041 8.466 8.280 0.242 0.000 0.540 48 G N -1.430 107.453 108.800 0.139 0.000 3.574 48 G HA2 0.102 4.048 3.960 -0.023 0.000 0.262 48 G HA3 0.102 4.132 3.960 0.055 -0.037 0.262 48 G C -0.835 174.049 174.900 -0.028 0.000 1.231 48 G CA -0.349 44.766 45.100 0.024 0.000 1.608 48 G HN -0.107 8.193 8.290 0.176 0.095 0.628 49 S N -0.010 115.678 115.700 -0.020 0.000 2.383 49 S HA -0.218 4.333 4.470 0.022 -0.068 0.227 49 S C 0.238 174.821 174.600 -0.027 0.000 1.026 49 S CA 2.194 60.388 58.200 -0.010 0.000 0.981 49 S CB 0.274 63.462 63.200 -0.019 0.000 0.818 49 S HN -0.587 7.622 8.310 -0.006 0.098 0.472 50 N N 1.991 120.636 118.700 -0.092 0.000 2.427 50 N HA -0.169 4.558 4.740 -0.022 0.000 0.269 50 N C -1.066 174.340 175.510 -0.174 0.000 1.235 50 N CA 1.010 54.005 53.050 -0.091 0.000 0.934 50 N CB -0.594 37.840 38.487 -0.088 0.000 1.121 50 N HN 0.050 8.373 8.380 -0.096 0.000 0.480 51 H N 1.031 120.121 119.070 0.034 0.000 2.848 51 H HA -0.012 4.567 4.556 0.038 0.000 0.264 51 H C -0.280 175.065 175.328 0.028 0.000 1.474 51 H CA -0.322 55.749 56.048 0.037 0.000 1.149 51 H CB 2.601 32.393 29.762 0.050 0.000 1.843 51 H HN -0.099 8.235 8.280 0.090 0.000 0.583 52 N N 2.865 121.668 118.700 0.171 0.000 2.623 52 N HA 0.012 4.796 4.740 0.073 0.000 0.263 52 N C 0.063 175.610 175.510 0.061 0.000 1.218 52 N CA 0.102 53.198 53.050 0.077 0.000 0.949 52 N CB -1.668 36.839 38.487 0.034 0.000 1.270 52 N HN 0.251 8.722 8.380 0.151 0.000 0.507 53 V N -4.805 115.162 119.914 0.088 0.000 2.446 53 V HA -0.017 4.131 4.120 0.048 0.000 0.244 53 V C 0.515 176.632 176.094 0.039 0.000 1.039 53 V CA 0.793 63.131 62.300 0.063 0.000 1.045 53 V CB 0.796 32.668 31.823 0.080 0.000 0.681 53 V HN -0.325 7.822 8.190 0.123 0.117 0.459 54 Q N -1.539 118.284 119.800 0.038 0.000 2.890 54 Q HA 0.010 4.363 4.340 0.021 0.000 0.332 54 Q C 0.148 176.162 176.000 0.023 0.000 0.784 54 Q CA -0.536 55.282 55.803 0.025 0.000 0.880 54 Q CB 0.728 29.477 28.738 0.018 0.000 1.367 54 Q HN -0.596 7.703 8.270 0.049 0.000 0.491 55 G N -0.159 108.650 108.800 0.016 0.000 2.688 55 G HA2 -0.035 3.934 3.960 0.015 0.000 0.211 55 G HA3 -0.035 3.932 3.960 0.010 0.000 0.211 55 G C -0.679 174.228 174.900 0.013 0.000 1.399 55 G CA 0.640 45.748 45.100 0.014 0.000 0.901 55 G HN 0.105 8.402 8.290 0.013 0.000 0.555 56 T N -1.807 112.752 114.554 0.008 0.000 3.313 56 T HA 0.127 4.480 4.350 0.006 0.000 0.333 56 T C -1.505 173.196 174.700 0.002 0.000 0.904 56 T CA 0.011 62.114 62.100 0.005 0.000 1.079 56 T CB -0.197 68.674 68.868 0.004 0.000 1.017 56 T HN -0.384 7.860 8.240 0.007 0.000 0.471 57 T N 2.367 116.921 114.554 0.000 0.000 2.840 57 T HA 0.375 4.723 4.350 -0.004 0.000 0.287 57 T C -1.723 172.972 174.700 -0.009 0.000 0.991 57 T CA -3.564 58.534 62.100 -0.004 0.000 0.964 57 T CB 0.867 69.733 68.868 -0.003 0.000 0.954 57 T HN -0.428 7.813 8.240 0.002 0.000 0.438 58 P HA 0.207 4.614 4.420 -0.021 0.000 0.264 58 P C -1.293 175.992 177.300 -0.026 0.000 1.537 58 P CA 0.212 63.301 63.100 -0.019 0.000 1.189 58 P CB -0.281 31.410 31.700 -0.015 0.000 1.687 59 S N 4.937 120.617 115.700 -0.033 0.000 2.458 59 S HA -0.094 4.358 4.470 -0.031 0.000 0.223 59 S C 1.671 176.229 174.600 -0.070 0.000 1.019 59 S CA 1.874 60.050 58.200 -0.040 0.000 0.937 59 S CB -0.003 63.178 63.200 -0.032 0.000 0.788 59 S HN 0.131 8.421 8.310 -0.032 0.000 0.511 60 A N 1.349 124.111 122.820 -0.097 0.000 1.972 60 A HA -0.145 4.146 4.320 -0.253 -0.122 0.219 60 A C 1.053 178.554 177.584 -0.138 0.000 1.169 60 A CA 2.471 54.402 52.037 -0.176 0.000 0.635 60 A CB -0.530 18.365 19.000 -0.175 0.000 0.810 60 A HN 0.408 8.512 8.150 -0.075 0.000 0.446 61 A N -4.434 118.341 122.820 -0.074 0.000 2.275 61 A HA 0.161 4.454 4.320 -0.045 0.000 0.212 61 A C 0.771 178.339 177.584 -0.025 0.000 1.201 61 A CA 1.175 53.186 52.037 -0.043 0.000 0.843 61 A CB -0.807 18.177 19.000 -0.026 0.000 0.873 61 A HN 0.239 8.319 8.150 -0.062 0.033 0.492 62 V N -1.103 118.794 119.914 -0.029 0.000 2.300 62 V HA -0.267 3.849 4.120 -0.006 0.000 0.241 62 V C 2.248 178.344 176.094 0.003 0.000 1.034 62 V CA 3.256 65.549 62.300 -0.012 0.000 1.021 62 V CB 0.263 32.078 31.823 -0.014 0.000 0.662 62 V HN -0.451 7.518 8.190 -0.045 0.194 0.458 63 S N -0.634 115.069 115.700 0.004 0.000 2.489 63 S HA -0.076 4.421 4.470 0.045 0.000 0.228 63 S C 1.834 176.477 174.600 0.071 0.000 0.995 63 S CA 2.688 60.913 58.200 0.043 0.000 0.934 63 S CB -0.338 62.898 63.200 0.060 0.000 0.771 63 S HN -0.315 7.985 8.310 -0.018 0.000 0.522 64 E N 2.146 122.366 120.200 0.033 0.000 2.347 64 E HA -0.213 4.195 4.350 0.098 0.000 0.196 64 E C 0.529 177.160 176.600 0.053 0.000 1.008 64 E CA 1.382 57.812 56.400 0.049 0.000 0.852 64 E CB -0.629 29.072 29.700 0.001 0.000 0.783 64 E HN -0.323 7.990 8.360 -0.006 0.043 0.505 65 A N -0.902 121.941 122.820 0.039 0.000 1.997 65 A HA -0.374 3.960 4.320 0.025 0.000 0.221 65 A C 1.625 179.237 177.584 0.046 0.000 1.172 65 A CA 3.391 55.449 52.037 0.034 0.000 0.645 65 A CB -0.610 18.407 19.000 0.027 0.000 0.813 65 A HN -0.615 7.499 8.150 0.031 0.055 0.454 66 E N -2.247 117.996 120.200 0.071 0.000 2.058 66 E HA -0.342 4.050 4.350 0.069 0.000 0.194 66 E C 2.494 179.135 176.600 0.068 0.000 0.997 66 E CA 2.822 59.273 56.400 0.086 0.000 0.801 66 E CB -0.353 29.431 29.700 0.139 0.000 0.746 66 E HN -0.448 7.939 8.360 0.081 0.022 0.450 67 Q N -1.992 117.849 119.800 0.069 0.000 2.137 67 Q HA -0.184 4.155 4.340 -0.002 0.000 0.198 67 Q C 2.644 178.651 176.000 0.013 0.000 0.960 67 Q CA 1.990 57.808 55.803 0.026 0.000 0.847 67 Q CB -0.222 28.536 28.738 0.033 0.000 0.915 67 Q HN -0.302 7.924 8.270 0.091 0.098 0.448 68 I N 0.736 121.319 120.570 0.023 0.000 2.127 68 I HA -0.573 3.603 4.170 0.009 0.000 0.241 68 I C 1.707 177.830 176.117 0.010 0.000 1.075 68 I CA 4.049 65.357 61.300 0.014 0.000 1.334 68 I CB -0.382 37.627 38.000 0.015 0.000 1.040 68 I HN 0.366 8.521 8.210 0.035 0.076 0.405 69 R N -2.115 118.394 120.500 0.015 0.000 2.152 69 R HA -0.356 3.989 4.340 0.009 0.000 0.232 69 R C 2.507 178.811 176.300 0.007 0.000 1.117 69 R CA 2.946 59.053 56.100 0.012 0.000 0.981 69 R CB -0.891 29.419 30.300 0.017 0.000 0.870 69 R HN 0.115 8.398 8.270 0.022 0.000 0.451 70 Q N 0.320 120.123 119.800 0.005 0.000 2.020 70 Q HA -0.205 4.134 4.340 -0.001 0.000 0.198 70 Q C 2.188 178.181 176.000 -0.011 0.000 0.974 70 Q CA 2.965 58.765 55.803 -0.005 0.000 0.829 70 Q CB 0.163 28.891 28.738 -0.016 0.000 0.894 70 Q HN -0.734 7.426 8.270 0.009 0.116 0.433 71 L N -2.208 119.007 121.223 -0.014 0.000 2.179 71 L HA -0.121 4.208 4.340 -0.020 0.000 0.208 71 L C 1.349 178.214 176.870 -0.008 0.000 1.096 71 L CA 1.866 56.696 54.840 -0.015 0.000 0.779 71 L CB -0.092 41.957 42.059 -0.018 0.000 0.922 71 L HN -0.237 7.985 8.230 -0.012 0.000 0.443 72 K N -3.051 117.347 120.400 -0.004 0.000 2.155 72 K HA -0.203 4.116 4.320 -0.002 0.000 0.203 72 K C 1.270 177.869 176.600 -0.001 0.000 1.052 72 K CA 2.169 58.455 56.287 -0.001 0.000 0.948 72 K CB 0.095 32.596 32.500 0.002 0.000 0.728 72 K HN 0.165 8.389 8.250 -0.003 0.024 0.448 73 K N -1.965 118.435 120.400 -0.001 0.000 2.065 73 K HA -0.006 4.314 4.320 0.000 0.000 0.211 73 K C 0.644 177.242 176.600 -0.002 0.000 1.025 73 K CA 0.884 57.171 56.287 -0.000 0.000 0.948 73 K CB 1.177 33.678 32.500 0.002 0.000 0.798 73 K HN -0.645 7.579 8.250 -0.001 0.025 0.450 74 E N -0.917 119.281 120.200 -0.004 0.000 2.129 74 E HA 0.224 4.572 4.350 -0.004 0.000 0.268 74 E C 0.710 177.306 176.600 -0.008 0.000 0.900 74 E CA -1.188 55.210 56.400 -0.005 0.000 0.755 74 E CB 0.780 30.478 29.700 -0.003 0.000 1.117 74 E HN -0.552 7.805 8.360 -0.004 0.000 0.410 75 N N 5.188 123.883 118.700 -0.008 0.000 2.459 75 N HA -0.256 4.477 4.740 -0.012 0.000 0.181 75 N C 1.389 176.893 175.510 -0.010 0.000 1.046 75 N CA 2.766 55.810 53.050 -0.010 0.000 0.904 75 N CB 0.229 38.711 38.487 -0.008 0.000 0.964 75 N HN 0.710 9.087 8.380 -0.006 0.000 0.444 76 A N -0.353 122.462 122.820 -0.008 0.000 2.076 76 A HA -0.154 4.162 4.320 -0.007 0.000 0.220 76 A C 1.598 179.176 177.584 -0.009 0.000 1.160 76 A CA 2.445 54.478 52.037 -0.007 0.000 0.653 76 A CB -1.002 17.994 19.000 -0.005 0.000 0.801 76 A HN 0.412 8.514 8.150 -0.007 0.044 0.455 77 L N -3.256 117.960 121.223 -0.011 0.000 2.275 77 L HA -0.379 3.954 4.340 -0.011 0.000 0.215 77 L C 2.106 178.964 176.870 -0.020 0.000 1.119 77 L CA 1.765 56.596 54.840 -0.015 0.000 0.790 77 L CB -0.492 41.556 42.059 -0.017 0.000 0.919 77 L HN -0.661 7.516 8.230 -0.011 0.046 0.443 78 Q N -0.482 119.306 119.800 -0.020 0.000 2.234 78 Q HA -0.296 4.025 4.340 -0.031 0.000 0.206 78 Q C 2.492 178.482 176.000 -0.018 0.000 0.980 78 Q CA 2.691 58.480 55.803 -0.023 0.000 0.869 78 Q CB -0.749 27.977 28.738 -0.020 0.000 0.912 78 Q HN 0.110 8.210 8.270 -0.017 0.160 0.436 79 R N -1.312 119.181 120.500 -0.012 0.000 2.276 79 R HA -0.059 4.277 4.340 -0.007 0.000 0.203 79 R C 1.362 177.659 176.300 -0.006 0.000 1.017 79 R CA 1.781 57.877 56.100 -0.008 0.000 1.010 79 R CB -0.077 30.219 30.300 -0.006 0.000 0.900 79 R HN -0.658 7.574 8.270 -0.012 0.031 0.469 80 A N -1.290 121.525 122.820 -0.009 0.000 2.119 80 A HA -0.005 4.313 4.320 -0.003 0.000 0.216 80 A C 1.322 178.903 177.584 -0.005 0.000 1.152 80 A CA 1.832 53.865 52.037 -0.006 0.000 0.708 80 A CB -0.322 18.673 19.000 -0.008 0.000 0.805 80 A HN -0.066 7.897 8.150 -0.012 0.180 0.460 81 R N -4.169 116.323 120.500 -0.014 0.000 2.189 81 R HA -0.172 4.155 4.340 -0.021 0.000 0.218 81 R C 0.574 176.876 176.300 0.003 0.000 1.074 81 R CA 1.785 57.875 56.100 -0.018 0.000 0.991 81 R CB -0.044 30.235 30.300 -0.035 0.000 0.883 81 R HN -0.709 7.401 8.270 -0.018 0.149 0.457 82 T N -2.890 111.672 114.554 0.012 0.000 3.072 82 T HA -0.149 4.220 4.350 0.032 0.000 0.266 82 T C 0.199 174.945 174.700 0.076 0.000 1.127 82 T CA 1.486 63.606 62.100 0.034 0.000 1.107 82 T CB -0.142 68.740 68.868 0.024 0.000 0.910 82 T HN -0.672 7.415 8.240 0.004 0.156 0.513 83 R N 1.801 122.337 120.500 0.060 0.000 2.594 83 R HA -0.076 4.303 4.340 0.065 0.000 0.272 83 R C -0.472 175.927 176.300 0.165 0.000 1.074 83 R CA -0.113 56.035 56.100 0.079 0.000 1.105 83 R CB 1.034 31.353 30.300 0.031 0.000 1.008 83 R HN -0.869 7.249 8.270 0.034 0.173 0.472 84 H N 2.489 121.553 119.070 -0.010 0.000 2.848 84 H HA 0.113 4.663 4.556 -0.011 0.000 0.341 84 H C -0.985 174.336 175.328 -0.011 0.000 1.060 84 H CA -1.438 54.604 56.048 -0.010 0.000 1.444 84 H CB 0.329 30.086 29.762 -0.008 0.000 1.446 84 H HN 0.073 8.451 8.280 0.162 0.000 0.583 85 P HA 0.022 4.462 4.420 0.033 0.000 0.274 85 P C -1.739 175.581 177.300 0.033 0.000 1.260 85 P CA -0.356 62.763 63.100 0.032 0.000 0.793 85 P CB 0.947 32.640 31.700 -0.012 0.000 1.048 86 A N -0.542 122.286 122.820 0.013 0.000 2.511 86 A HA 0.294 4.626 4.320 0.021 0.000 0.340 86 A C 0.462 178.044 177.584 -0.003 0.000 1.396 86 A CA -0.910 51.133 52.037 0.010 0.000 0.887 86 A CB 0.191 19.194 19.000 0.005 0.000 1.145 86 A HN 0.251 8.404 8.150 0.004 0.000 0.497 87 E N 2.718 122.921 120.200 0.005 0.000 2.285 87 E HA -0.224 4.120 4.350 -0.010 0.000 0.194 87 E C 1.262 177.874 176.600 0.020 0.000 0.997 87 E CA 2.080 58.483 56.400 0.005 0.000 0.845 87 E CB -0.216 29.490 29.700 0.010 0.000 0.782 87 E HN 0.479 8.847 8.360 0.014 0.000 0.491 88 S N 1.348 117.064 115.700 0.027 0.000 2.440 88 S HA -0.201 4.304 4.470 0.059 0.000 0.238 88 S C 1.423 176.063 174.600 0.066 0.000 1.010 88 S CA 2.634 60.863 58.200 0.047 0.000 0.972 88 S CB -0.398 62.822 63.200 0.033 0.000 0.774 88 S HN 0.239 8.530 8.310 0.022 0.032 0.501 89 C N 0.429 119.748 119.300 0.032 0.000 2.419 89 C HA -0.228 4.269 4.460 0.061 0.000 0.283 89 C C 1.518 176.538 174.990 0.050 0.000 1.373 89 C CA 3.598 62.632 59.018 0.026 0.000 1.781 89 C CB -0.572 27.142 27.740 -0.044 0.000 1.886 89 C HN -0.451 7.736 8.230 0.012 0.050 0.520 90 L N -5.180 116.072 121.223 0.048 0.000 2.395 90 L HA 0.094 4.485 4.340 0.085 0.000 0.218 90 L C 1.064 178.014 176.870 0.134 0.000 1.130 90 L CA 1.764 56.654 54.840 0.084 0.000 0.826 90 L CB -0.868 41.227 42.059 0.060 0.000 0.941 90 L HN -0.587 7.623 8.230 0.035 0.041 0.451 91 E N -1.426 118.852 120.200 0.129 0.000 2.042 91 E HA -0.170 4.227 4.350 0.078 0.000 0.189 91 E C 1.066 177.731 176.600 0.108 0.000 0.974 91 E CA 1.636 58.102 56.400 0.110 0.000 0.806 91 E CB 0.798 30.569 29.700 0.118 0.000 0.769 91 E HN -0.389 7.883 8.360 0.123 0.162 0.451 92 H N -2.449 116.674 119.070 0.088 0.000 2.555 92 H HA 0.096 4.691 4.556 0.066 0.000 0.283 92 H C -1.299 174.133 175.328 0.173 0.000 1.037 92 H CA 0.127 56.230 56.048 0.093 0.000 1.169 92 H CB -0.159 29.639 29.762 0.060 0.000 1.375 92 H HN -0.726 7.740 8.280 0.310 0.000 0.582 93 H N 0.780 119.937 119.070 0.144 0.000 2.908 93 H HA 0.016 4.658 4.556 0.143 0.000 0.269 93 H C -1.034 174.397 175.328 0.172 0.000 1.303 93 H CA -0.552 55.577 56.048 0.135 0.000 1.341 93 H CB -0.862 28.956 29.762 0.092 0.000 1.519 93 H HN -0.484 7.853 8.280 0.290 0.117 0.505 94 H N 5.945 125.004 119.070 -0.018 0.000 2.573 94 H HA 0.138 4.645 4.556 -0.082 0.000 0.351 94 H C -0.794 174.527 175.328 -0.011 0.000 1.163 94 H CA -1.484 54.536 56.048 -0.046 0.000 1.205 94 H CB 2.465 32.227 29.762 -0.001 0.000 1.605 94 H HN -0.137 8.283 8.280 0.235 0.000 0.525 95 H N 2.875 121.597 119.070 -0.580 0.000 3.184 95 H HA -0.126 4.272 4.556 -0.262 0.000 0.274 95 H C -0.966 174.298 175.328 -0.108 0.000 0.962 95 H CA 0.732 56.573 56.048 -0.344 0.000 1.441 95 H CB -0.198 29.341 29.762 -0.371 0.000 1.518 95 H HN 0.164 7.929 8.280 -0.857 0.000 0.539 96 H N 7.379 126.516 119.070 0.112 0.000 3.154 96 H HA 0.043 4.479 4.556 -0.200 0.000 0.330 96 H C -2.101 173.256 175.328 0.050 0.000 1.033 96 H CA -0.891 55.138 56.048 -0.032 0.000 1.393 96 H CB 2.223 31.968 29.762 -0.027 0.000 1.951 96 H HN 0.273 8.728 8.280 0.291 0.000 0.466 97 H N 0.000 118.837 119.070 -0.388 0.000 2.539 97 H HA 0.000 4.510 4.556 -0.077 0.000 0.296 97 H CA 0.000 55.905 56.048 -0.238 0.000 1.023 97 H CB 0.000 29.689 29.762 -0.121 0.000 1.292 97 H HN 0.000 7.662 8.280 -1.030 0.000 0.496