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 1r05_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADKRAHHNA LERKRRDHIK DSFHSLRDSV PSLQGEKASR AQILDKATEY DATA SEQUENCE IQYMRRKVHT LQQDIDDLKR QNALLEQQVR ALEGSGC 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 4.522 4.480 0.070 0.000 0.227 1 M C 0.000 176.350 176.300 0.083 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.647 32.600 0.079 0.000 1.302 2 A N 0.597 123.457 122.820 0.066 0.000 2.566 2 A HA 0.250 4.607 4.320 0.062 0.000 0.297 2 A C -1.130 176.480 177.584 0.044 0.000 1.059 2 A CA -0.845 51.233 52.037 0.068 0.000 0.691 2 A CB 1.142 20.208 19.000 0.109 0.000 1.282 2 A HN -0.604 7.574 8.150 0.047 0.000 0.401 3 D N 0.959 121.381 120.400 0.037 0.000 2.096 3 D HA -0.065 4.589 4.640 0.022 0.000 0.207 3 D C 0.614 176.930 176.300 0.027 0.000 0.976 3 D CA 1.094 55.110 54.000 0.027 0.000 0.875 3 D CB 0.431 41.245 40.800 0.023 0.000 1.009 3 D HN 0.013 8.407 8.370 0.039 0.000 0.449 4 K N 0.023 120.441 120.400 0.030 0.000 2.120 4 K HA -0.075 4.259 4.320 0.023 0.000 0.245 4 K C 0.383 177.006 176.600 0.039 0.000 1.024 4 K CA -0.119 56.186 56.287 0.029 0.000 0.906 4 K CB 0.993 33.509 32.500 0.027 0.000 1.051 4 K HN -0.231 8.038 8.250 0.031 0.000 0.491 5 R N 1.343 121.864 120.500 0.036 0.000 1.963 5 R HA -0.164 4.201 4.340 0.043 0.000 0.193 5 R C 0.767 177.112 176.300 0.075 0.000 1.437 5 R CA 1.566 57.693 56.100 0.045 0.000 1.176 5 R CB -0.228 30.090 30.300 0.030 0.000 0.864 5 R HN 0.199 8.486 8.270 0.029 0.000 0.495 6 A N -2.236 120.626 122.820 0.070 0.000 3.941 6 A HA -0.360 3.999 4.320 0.065 0.000 0.355 6 A C 0.481 178.198 177.584 0.222 0.000 1.675 6 A CA 2.111 54.203 52.037 0.091 0.000 0.874 6 A CB -1.501 17.531 19.000 0.054 0.000 1.486 6 A HN 0.116 8.297 8.150 0.051 0.000 0.583 7 H N -0.229 118.865 119.070 0.039 0.000 3.664 7 H HA 0.312 4.901 4.556 0.055 0.000 0.282 7 H C -0.630 174.770 175.328 0.121 0.000 1.666 7 H CA -1.163 54.923 56.048 0.063 0.000 1.548 7 H CB 2.267 32.059 29.762 0.049 0.000 1.247 7 H HN -0.169 8.238 8.280 0.216 0.002 0.857 8 H N 1.389 120.457 119.070 -0.003 0.000 2.351 8 H HA 0.118 4.671 4.556 -0.006 0.000 0.232 8 H C -0.062 175.272 175.328 0.009 0.000 1.452 8 H CA -1.167 54.867 56.048 -0.024 0.000 1.236 8 H CB -1.601 28.105 29.762 -0.093 0.000 1.579 8 H HN 0.220 8.544 8.280 0.073 0.000 0.535 9 N N -1.424 117.359 118.700 0.138 0.000 2.815 9 N HA -0.471 4.300 4.740 0.052 0.000 0.247 9 N C -1.299 174.198 175.510 -0.021 0.000 1.030 9 N CA 1.311 54.374 53.050 0.022 0.000 0.881 9 N CB -0.505 37.948 38.487 -0.056 0.000 1.134 9 N HN 0.411 8.903 8.380 0.187 0.000 0.582 10 A N -2.071 120.765 122.820 0.027 0.000 2.580 10 A HA 0.152 4.466 4.320 -0.010 0.000 0.275 10 A C -0.844 176.807 177.584 0.111 0.000 1.321 10 A CA -0.880 51.182 52.037 0.042 0.000 0.924 10 A CB 1.244 20.265 19.000 0.036 0.000 1.512 10 A HN -0.299 7.828 8.150 0.089 0.076 0.492 11 L N -0.350 120.935 121.223 0.104 0.000 2.640 11 L HA -0.153 4.206 4.340 0.031 0.000 0.280 11 L C 0.399 177.287 176.870 0.030 0.000 1.229 11 L CA 0.573 55.450 54.840 0.062 0.000 0.919 11 L CB -0.374 41.716 42.059 0.052 0.000 1.168 11 L HN -0.027 8.255 8.230 0.087 0.000 0.496 12 E N 4.483 124.666 120.200 -0.028 0.000 3.976 12 E HA -0.173 4.120 4.350 -0.095 0.000 0.377 12 E C -0.119 176.346 176.600 -0.225 0.000 1.526 12 E CA 0.548 56.886 56.400 -0.104 0.000 2.100 12 E CB 0.885 30.554 29.700 -0.052 0.000 1.275 12 E HN 0.128 8.481 8.360 -0.012 0.000 0.764 13 R N -3.469 116.912 120.500 -0.199 0.000 3.446 13 R HA -0.388 3.858 4.340 -0.156 0.000 0.615 13 R C -0.772 175.348 176.300 -0.301 0.000 0.241 13 R CA 1.493 57.477 56.100 -0.192 0.000 1.893 13 R CB -0.884 29.345 30.300 -0.118 0.000 0.853 13 R HN 0.002 8.187 8.270 -0.142 0.000 0.626 14 K N -1.866 118.431 120.400 -0.171 0.000 1.994 14 K HA 0.199 4.431 4.320 -0.147 0.000 0.249 14 K C -0.402 176.192 176.600 -0.009 0.000 0.688 14 K CA -0.558 55.659 56.287 -0.117 0.000 0.534 14 K CB 2.209 34.654 32.500 -0.092 0.000 1.597 14 K HN -0.348 8.060 8.250 -0.115 -0.226 0.464 15 R N -0.692 119.832 120.500 0.040 0.000 2.823 15 R HA 0.014 4.455 4.340 0.169 0.000 0.250 15 R C 0.604 177.040 176.300 0.227 0.000 1.332 15 R CA 1.153 57.334 56.100 0.135 0.000 1.259 15 R CB -1.120 29.206 30.300 0.043 0.000 1.225 15 R HN 0.441 8.730 8.270 0.032 0.000 0.545 16 R N -1.824 118.716 120.500 0.067 0.000 2.335 16 R HA 0.016 4.361 4.340 0.010 0.000 0.210 16 R C -0.222 175.985 176.300 -0.154 0.000 0.892 16 R CA 1.131 57.219 56.100 -0.019 0.000 1.048 16 R CB 0.128 30.408 30.300 -0.033 0.000 1.067 16 R HN -0.089 8.075 8.270 0.019 0.117 0.524 17 D N -3.820 116.481 120.400 -0.166 0.000 2.500 17 D HA 0.147 4.597 4.640 -0.317 0.000 0.217 17 D C 1.140 177.238 176.300 -0.337 0.000 1.159 17 D CA 0.157 53.999 54.000 -0.263 0.000 0.828 17 D CB 0.879 41.585 40.800 -0.157 0.000 1.039 17 D HN -0.812 7.516 8.370 -0.070 0.000 0.512 18 H N 0.797 119.773 119.070 -0.156 0.000 2.431 18 H HA -0.388 4.088 4.556 -0.134 0.000 0.297 18 H C 1.240 176.430 175.328 -0.231 0.000 1.115 18 H CA 2.817 58.772 56.048 -0.155 0.000 1.277 18 H CB -0.661 29.034 29.762 -0.113 0.000 1.372 18 H HN 0.179 8.417 8.280 -0.071 0.000 0.516 19 I N -0.878 119.110 120.570 -0.971 0.000 2.032 19 I HA -0.432 3.385 4.170 -0.587 0.000 0.231 19 I C 2.296 177.935 176.117 -0.798 0.000 1.035 19 I CA 3.455 64.216 61.300 -0.900 0.000 1.312 19 I CB -0.567 36.728 38.000 -1.174 0.000 1.041 19 I HN -0.070 7.153 8.210 -1.607 0.022 0.390 20 K N -1.158 118.786 120.400 -0.760 0.000 2.169 20 K HA -0.454 3.926 4.320 0.100 0.000 0.213 20 K C 2.022 178.428 176.600 -0.323 0.000 1.050 20 K CA 3.280 59.389 56.287 -0.297 0.000 0.935 20 K CB -1.146 31.209 32.500 -0.242 0.000 0.722 20 K HN 0.069 7.854 8.250 -0.776 0.000 0.468 21 D N -1.748 118.461 120.400 -0.318 0.000 2.095 21 D HA -0.310 4.123 4.640 -0.345 0.000 0.192 21 D C 2.022 178.292 176.300 -0.050 0.000 0.990 21 D CA 3.524 57.391 54.000 -0.222 0.000 0.836 21 D CB 0.116 40.847 40.800 -0.115 0.000 0.979 21 D HN -0.644 7.444 8.370 -0.314 0.093 0.447 22 S N 0.662 116.357 115.700 -0.007 0.000 2.374 22 S HA -0.322 4.204 4.470 0.093 0.000 0.227 22 S C 2.372 177.114 174.600 0.237 0.000 1.037 22 S CA 3.402 61.660 58.200 0.096 0.000 1.024 22 S CB -0.455 62.794 63.200 0.081 0.000 0.861 22 S HN -0.390 7.887 8.310 -0.055 0.000 0.456 23 F N 3.749 123.710 119.950 0.018 0.000 2.045 23 F HA -0.441 4.120 4.527 0.057 0.000 0.297 23 F C 2.200 178.093 175.800 0.155 0.000 1.114 23 F CA 2.183 60.221 58.000 0.064 0.000 1.207 23 F CB -1.297 37.725 39.000 0.037 0.000 0.964 23 F HN 0.595 8.777 8.300 0.114 0.187 0.486 24 H N -1.279 117.926 119.070 0.226 0.000 2.292 24 H HA -0.502 4.103 4.556 0.083 0.000 0.292 24 H C 2.833 178.207 175.328 0.076 0.000 1.100 24 H CA 3.095 59.207 56.048 0.107 0.000 1.238 24 H CB -0.338 29.474 29.762 0.084 0.000 1.355 24 H HN 0.423 8.824 8.280 0.382 0.109 0.484 25 S N -1.406 114.431 115.700 0.229 0.000 2.374 25 S HA -0.298 4.232 4.470 0.100 0.000 0.227 25 S C 2.404 177.063 174.600 0.098 0.000 1.037 25 S CA 3.462 61.739 58.200 0.128 0.000 1.024 25 S CB -0.283 62.983 63.200 0.111 0.000 0.861 25 S HN -0.641 7.755 8.310 0.251 0.065 0.456 26 L N 1.254 122.553 121.223 0.126 0.000 2.093 26 L HA -0.353 4.018 4.340 0.052 0.000 0.208 26 L C 1.352 178.240 176.870 0.030 0.000 1.085 26 L CA 2.879 57.763 54.840 0.074 0.000 0.755 26 L CB -0.157 41.965 42.059 0.105 0.000 0.904 26 L HN 0.194 8.441 8.230 0.187 0.095 0.435 27 R N -2.396 118.128 120.500 0.040 0.000 2.140 27 R HA -0.477 3.843 4.340 -0.034 0.000 0.250 27 R C 1.418 177.713 176.300 -0.007 0.000 1.150 27 R CA 3.562 59.660 56.100 -0.003 0.000 0.966 27 R CB -0.111 30.187 30.300 -0.002 0.000 0.869 27 R HN 0.443 8.547 8.270 0.100 0.226 0.445 28 D N -5.306 115.096 120.400 0.003 0.000 2.289 28 D HA -0.038 4.595 4.640 -0.011 0.000 0.207 28 D C 0.640 176.931 176.300 -0.014 0.000 0.966 28 D CA 1.790 55.786 54.000 -0.006 0.000 0.868 28 D CB 0.427 41.227 40.800 -0.000 0.000 0.943 28 D HN -0.584 7.790 8.370 0.022 0.010 0.514 29 S N -0.749 114.942 115.700 -0.016 0.000 2.369 29 S HA -0.232 4.196 4.470 -0.070 0.000 0.225 29 S C 0.808 175.368 174.600 -0.067 0.000 1.043 29 S CA 2.933 61.100 58.200 -0.055 0.000 1.074 29 S CB 0.503 63.676 63.200 -0.046 0.000 0.962 29 S HN -0.192 7.943 8.310 0.001 0.176 0.433 30 V N 0.912 120.820 119.914 -0.010 0.000 2.348 30 V HA 0.246 4.401 4.120 0.059 0.000 0.270 30 V C -1.672 174.442 176.094 0.032 0.000 1.037 30 V CA -2.729 59.603 62.300 0.054 0.000 0.872 30 V CB -0.350 31.552 31.823 0.131 0.000 1.002 30 V HN -0.713 7.477 8.190 0.000 0.000 0.464 31 P HA 0.025 4.448 4.420 0.004 0.000 0.225 31 P C 1.147 178.459 177.300 0.019 0.000 1.156 31 P CA 1.622 64.732 63.100 0.016 0.000 0.787 31 P CB 0.623 32.332 31.700 0.015 0.000 0.802 32 S N -1.322 114.400 115.700 0.036 0.000 2.528 32 S HA -0.033 4.445 4.470 0.012 0.000 0.219 32 S C 1.433 176.041 174.600 0.012 0.000 0.985 32 S CA 1.581 59.795 58.200 0.023 0.000 0.914 32 S CB -0.309 62.909 63.200 0.031 0.000 0.776 32 S HN 0.064 8.382 8.310 0.061 0.029 0.526 33 L N 1.722 122.957 121.223 0.019 0.000 2.129 33 L HA -0.256 4.083 4.340 -0.002 0.000 0.212 33 L C 2.072 178.933 176.870 -0.015 0.000 1.087 33 L CA 3.117 57.957 54.840 0.000 0.000 0.757 33 L CB -0.877 41.182 42.059 -0.001 0.000 0.896 33 L HN -0.719 7.361 8.230 0.035 0.171 0.434 34 Q N -0.984 118.807 119.800 -0.014 0.000 2.061 34 Q HA -0.253 4.072 4.340 -0.025 0.000 0.204 34 Q C 2.494 178.484 176.000 -0.017 0.000 0.984 34 Q CA 3.037 58.829 55.803 -0.019 0.000 0.846 34 Q CB -0.304 28.424 28.738 -0.017 0.000 0.902 34 Q HN -0.314 7.924 8.270 -0.008 0.028 0.421 35 G N -4.599 104.193 108.800 -0.014 0.000 2.920 35 G HA2 -0.082 3.869 3.960 -0.015 0.000 0.208 35 G HA3 -0.082 3.870 3.960 -0.013 0.000 0.208 35 G C -0.785 174.105 174.900 -0.018 0.000 1.159 35 G CA 0.121 45.213 45.100 -0.014 0.000 0.784 35 G HN -0.404 7.795 8.290 -0.010 0.086 0.535 36 E N -0.265 119.923 120.200 -0.020 0.000 3.167 36 E HA 0.159 4.494 4.350 -0.025 0.000 0.210 36 E C -1.320 175.262 176.600 -0.029 0.000 1.004 36 E CA -1.935 54.450 56.400 -0.025 0.000 1.256 36 E CB 0.243 29.927 29.700 -0.027 0.000 1.193 36 E HN -0.516 7.613 8.360 -0.018 0.221 0.448 37 K N 0.470 120.853 120.400 -0.028 0.000 2.166 37 K HA -0.197 4.099 4.320 -0.040 0.000 0.258 37 K C -0.915 175.665 176.600 -0.033 0.000 1.207 37 K CA -0.112 56.156 56.287 -0.032 0.000 1.227 37 K CB -2.466 30.019 32.500 -0.024 0.000 0.872 37 K HN -0.641 7.536 8.250 -0.024 0.058 0.426 38 A N 6.140 128.935 122.820 -0.041 0.000 3.157 38 A HA 0.127 4.429 4.320 -0.029 0.000 0.276 38 A C -1.694 175.865 177.584 -0.040 0.000 1.524 38 A CA -1.134 50.881 52.037 -0.038 0.000 1.236 38 A CB -1.086 17.890 19.000 -0.041 0.000 1.173 38 A HN -0.030 8.090 8.150 -0.050 0.000 0.595 39 S N -1.041 114.640 115.700 -0.031 0.000 3.799 39 S HA -0.483 3.981 4.470 -0.009 0.000 0.726 39 S C 0.404 174.979 174.600 -0.042 0.000 1.480 39 S CA 0.033 58.221 58.200 -0.021 0.000 1.488 39 S CB -0.463 62.730 63.200 -0.011 0.000 0.408 39 S HN -0.559 7.685 8.310 -0.026 0.050 0.868 40 R N 1.104 121.598 120.500 -0.010 0.000 2.119 40 R HA -0.391 3.932 4.340 -0.028 0.000 0.246 40 R C 1.837 178.006 176.300 -0.218 0.000 1.146 40 R CA 3.355 59.445 56.100 -0.017 0.000 0.962 40 R CB -0.303 30.086 30.300 0.147 0.000 0.863 40 R HN 0.441 8.723 8.270 0.019 0.000 0.442 41 A N -2.743 120.010 122.820 -0.111 0.000 2.252 41 A HA 0.042 4.170 4.320 -0.321 0.000 0.207 41 A C 1.088 178.559 177.584 -0.188 0.000 1.194 41 A CA 1.207 53.143 52.037 -0.168 0.000 0.809 41 A CB -1.446 17.557 19.000 0.005 0.000 0.814 41 A HN 0.060 8.191 8.150 -0.017 0.009 0.482 42 Q N -1.223 118.471 119.800 -0.177 0.000 2.197 42 Q HA -0.360 3.997 4.340 -0.080 -0.065 0.211 42 Q C 1.698 177.623 176.000 -0.124 0.000 0.993 42 Q CA 2.733 58.464 55.803 -0.121 0.000 0.883 42 Q CB -0.697 27.976 28.738 -0.108 0.000 0.916 42 Q HN 0.539 8.467 8.270 -0.174 0.238 0.418 43 I N -2.399 118.044 120.570 -0.212 0.000 2.617 43 I HA -0.262 3.877 4.170 -0.052 0.000 0.256 43 I C 1.645 177.722 176.117 -0.066 0.000 1.167 43 I CA 2.229 63.450 61.300 -0.132 0.000 1.469 43 I CB -0.594 37.282 38.000 -0.206 0.000 1.098 43 I HN -0.734 7.251 8.210 -0.352 0.014 0.436 44 L N 0.355 121.515 121.223 -0.105 0.000 2.072 44 L HA -0.455 3.912 4.340 0.045 0.000 0.205 44 L C 1.930 178.809 176.870 0.016 0.000 1.079 44 L CA 3.260 58.099 54.840 -0.001 0.000 0.752 44 L CB -1.150 40.919 42.059 0.017 0.000 0.906 44 L HN 0.163 8.102 8.230 -0.210 0.165 0.436 45 D N -0.614 119.778 120.400 -0.013 0.000 2.116 45 D HA -0.377 4.260 4.640 -0.005 0.000 0.193 45 D C 2.352 178.648 176.300 -0.006 0.000 0.998 45 D CA 4.042 58.035 54.000 -0.012 0.000 0.836 45 D CB 0.038 40.819 40.800 -0.031 0.000 0.951 45 D HN 0.246 8.591 8.370 -0.041 0.000 0.449 46 K N -1.315 119.092 120.400 0.012 0.000 2.137 46 K HA -0.131 4.139 4.320 -0.084 0.000 0.202 46 K C 1.912 178.630 176.600 0.197 0.000 1.052 46 K CA 2.568 58.877 56.287 0.037 0.000 0.961 46 K CB 0.069 32.631 32.500 0.104 0.000 0.741 46 K HN -0.769 7.485 8.250 0.007 0.000 0.452 47 A N -0.755 122.182 122.820 0.195 0.000 1.917 47 A HA -0.367 4.133 4.320 0.300 0.000 0.219 47 A C 1.664 179.359 177.584 0.186 0.000 1.182 47 A CA 3.478 55.645 52.037 0.217 0.000 0.633 47 A CB -0.780 18.293 19.000 0.123 0.000 0.819 47 A HN 0.876 8.904 8.150 0.118 0.193 0.448 48 T N -0.854 113.769 114.554 0.116 0.000 2.812 48 T HA -0.408 3.998 4.350 0.094 0.000 0.264 48 T C 2.003 176.756 174.700 0.089 0.000 1.042 48 T CA 5.246 67.400 62.100 0.089 0.000 1.140 48 T CB -0.157 68.743 68.868 0.054 0.000 0.870 48 T HN 0.312 8.487 8.240 0.090 0.119 0.445 49 E N 2.544 122.773 120.200 0.049 0.000 2.106 49 E HA -0.329 4.036 4.350 0.025 0.000 0.192 49 E C 1.920 178.593 176.600 0.122 0.000 0.984 49 E CA 2.406 58.808 56.400 0.004 0.000 0.806 49 E CB -0.983 28.626 29.700 -0.151 0.000 0.750 49 E HN -0.670 7.631 8.360 0.032 0.078 0.458 50 Y N -0.208 120.201 120.300 0.182 0.000 2.090 50 Y HA -0.379 4.477 4.550 0.511 0.000 0.274 50 Y C 2.535 178.517 175.900 0.137 0.000 1.110 50 Y CA 3.534 61.787 58.100 0.255 0.000 1.092 50 Y CB -0.023 38.523 38.460 0.145 0.000 0.992 50 Y HN 0.131 8.418 8.280 0.209 0.118 0.479 51 I N -2.514 118.222 120.570 0.277 0.000 2.229 51 I HA -0.636 3.595 4.170 0.102 0.000 0.250 51 I C 2.580 178.752 176.117 0.091 0.000 1.096 51 I CA 3.622 65.002 61.300 0.133 0.000 1.358 51 I CB -0.374 37.689 38.000 0.106 0.000 1.047 51 I HN -0.554 7.841 8.210 0.310 0.000 0.422 52 Q N -1.721 118.147 119.800 0.113 0.000 1.937 52 Q HA -0.246 4.119 4.340 0.043 0.000 0.198 52 Q C 2.110 178.160 176.000 0.082 0.000 0.977 52 Q CA 2.482 58.333 55.803 0.079 0.000 0.836 52 Q CB -0.519 28.269 28.738 0.083 0.000 0.899 52 Q HN -0.601 7.739 8.270 0.146 0.018 0.437 53 Y N 1.125 121.429 120.300 0.007 0.000 2.097 53 Y HA -0.466 4.083 4.550 -0.001 0.000 0.282 53 Y C 2.043 177.969 175.900 0.042 0.000 1.152 53 Y CA 3.215 61.317 58.100 0.002 0.000 1.136 53 Y CB -0.572 37.861 38.460 -0.044 0.000 0.975 53 Y HN -0.105 8.339 8.280 0.273 0.000 0.498 54 M N -0.995 118.167 119.600 -0.730 0.000 2.089 54 M HA -0.585 3.222 4.480 -1.121 0.000 0.257 54 M C 1.901 178.016 176.300 -0.309 0.000 1.071 54 M CA 4.220 59.131 55.300 -0.649 0.000 1.096 54 M CB -0.233 32.338 32.600 -0.048 0.000 1.330 54 M HN 0.210 8.387 8.290 -0.036 0.091 0.403 55 R N -1.989 118.426 120.500 -0.142 0.000 2.073 55 R HA -0.381 3.929 4.340 -0.050 0.000 0.234 55 R C 2.095 178.355 176.300 -0.067 0.000 1.134 55 R CA 3.268 59.326 56.100 -0.070 0.000 0.952 55 R CB -0.589 29.691 30.300 -0.034 0.000 0.850 55 R HN -0.735 7.484 8.270 -0.086 -0.000 0.433 56 R N -0.798 119.652 120.500 -0.083 0.000 2.096 56 R HA -0.369 3.957 4.340 -0.024 0.000 0.240 56 R C 2.400 178.688 176.300 -0.021 0.000 1.139 56 R CA 3.309 59.388 56.100 -0.036 0.000 0.952 56 R CB -0.520 29.773 30.300 -0.011 0.000 0.854 56 R HN 0.096 8.240 8.270 -0.090 0.073 0.436 57 K N -0.797 119.530 120.400 -0.122 0.000 2.009 57 K HA -0.225 4.075 4.320 -0.033 0.000 0.210 57 K C 2.415 178.996 176.600 -0.031 0.000 1.049 57 K CA 2.888 59.120 56.287 -0.090 0.000 0.929 57 K CB -0.414 31.956 32.500 -0.217 0.000 0.714 57 K HN -0.143 7.954 8.250 -0.253 0.000 0.440 58 V N 0.238 120.129 119.914 -0.039 0.000 2.231 58 V HA -0.672 3.439 4.120 -0.014 0.000 0.250 58 V C 1.718 177.840 176.094 0.046 0.000 1.058 58 V CA 4.775 67.076 62.300 0.001 0.000 1.022 58 V CB -0.406 31.421 31.823 0.006 0.000 0.640 58 V HN -0.406 7.731 8.190 -0.088 0.000 0.445 59 H N -0.221 118.827 119.070 -0.036 0.000 2.252 59 H HA -0.473 4.072 4.556 -0.018 0.000 0.292 59 H C 2.473 177.791 175.328 -0.017 0.000 1.082 59 H CA 3.944 59.979 56.048 -0.022 0.000 1.229 59 H CB 0.378 30.129 29.762 -0.019 0.000 1.353 59 H HN -0.480 7.908 8.280 0.180 0.000 0.488 60 T N -0.890 113.717 114.554 0.089 0.000 2.759 60 T HA -0.450 3.905 4.350 0.009 0.000 0.269 60 T C 2.103 176.797 174.700 -0.010 0.000 1.042 60 T CA 3.806 65.920 62.100 0.025 0.000 1.140 60 T CB -0.369 68.527 68.868 0.047 0.000 0.864 60 T HN -0.387 7.944 8.240 0.153 0.000 0.455 61 L N 2.382 123.602 121.223 -0.006 0.000 1.921 61 L HA -0.353 4.155 4.340 -0.008 -0.173 0.219 61 L C 2.664 179.515 176.870 -0.031 0.000 1.081 61 L CA 2.983 57.815 54.840 -0.014 0.000 0.771 61 L CB -0.390 41.662 42.059 -0.012 0.000 0.888 61 L HN 0.750 8.779 8.230 0.007 0.205 0.433 62 Q N -2.294 117.481 119.800 -0.041 0.000 2.290 62 Q HA -0.535 3.782 4.340 -0.039 0.000 0.211 62 Q C 2.437 178.394 176.000 -0.072 0.000 0.991 62 Q CA 3.261 59.032 55.803 -0.054 0.000 0.893 62 Q CB -0.393 28.306 28.738 -0.065 0.000 0.913 62 Q HN -0.069 8.181 8.270 -0.033 0.000 0.428 63 Q N -0.842 118.903 119.800 -0.093 0.000 2.061 63 Q HA -0.387 3.885 4.340 -0.112 0.000 0.204 63 Q C 2.001 177.970 176.000 -0.051 0.000 0.984 63 Q CA 3.971 59.719 55.803 -0.092 0.000 0.846 63 Q CB -0.209 28.473 28.738 -0.094 0.000 0.902 63 Q HN -0.264 7.811 8.270 -0.094 0.138 0.421 64 D N -1.706 118.673 120.400 -0.035 0.000 2.317 64 D HA -0.146 4.482 4.640 -0.020 0.000 0.211 64 D C 2.146 178.433 176.300 -0.021 0.000 0.966 64 D CA 2.474 56.462 54.000 -0.022 0.000 0.876 64 D CB -0.711 40.082 40.800 -0.012 0.000 0.927 64 D HN 0.194 8.450 8.370 -0.034 0.093 0.519 65 I N 0.179 120.734 120.570 -0.025 0.000 2.400 65 I HA -0.393 3.768 4.170 -0.016 0.000 0.248 65 I C 1.693 177.796 176.117 -0.023 0.000 1.109 65 I CA 3.572 64.859 61.300 -0.021 0.000 1.425 65 I CB -0.313 37.673 38.000 -0.022 0.000 1.094 65 I HN -0.709 7.309 8.210 -0.032 0.172 0.425 66 D N 0.528 120.909 120.400 -0.032 0.000 2.144 66 D HA -0.316 4.308 4.640 -0.026 0.000 0.199 66 D C 2.462 178.747 176.300 -0.024 0.000 0.984 66 D CA 4.796 58.778 54.000 -0.030 0.000 0.834 66 D CB -0.267 40.508 40.800 -0.043 0.000 0.955 66 D HN 0.293 8.535 8.370 -0.040 0.105 0.465 67 D N 0.280 120.666 120.400 -0.024 0.000 2.103 67 D HA -0.109 4.521 4.640 -0.017 0.000 0.199 67 D C 2.403 178.695 176.300 -0.013 0.000 0.978 67 D CA 3.185 57.175 54.000 -0.018 0.000 0.829 67 D CB 0.341 41.131 40.800 -0.017 0.000 0.981 67 D HN -0.699 7.646 8.370 -0.028 0.008 0.464 68 L N -0.954 120.261 121.223 -0.013 0.000 2.083 68 L HA -0.287 4.296 4.340 -0.008 -0.248 0.209 68 L C 2.164 179.029 176.870 -0.009 0.000 1.083 68 L CA 2.432 57.266 54.840 -0.009 0.000 0.752 68 L CB -0.054 42.000 42.059 -0.009 0.000 0.899 68 L HN -0.321 7.793 8.230 -0.015 0.107 0.433 69 K N -0.889 119.504 120.400 -0.011 0.000 2.063 69 K HA -0.346 3.969 4.320 -0.009 0.000 0.208 69 K C 2.526 179.121 176.600 -0.009 0.000 1.048 69 K CA 2.755 59.036 56.287 -0.010 0.000 0.928 69 K CB -0.354 32.139 32.500 -0.013 0.000 0.713 69 K HN 0.347 8.462 8.250 -0.014 0.127 0.442 70 R N -1.459 119.035 120.500 -0.010 0.000 2.092 70 R HA -0.320 4.015 4.340 -0.008 0.000 0.231 70 R C 2.263 178.559 176.300 -0.007 0.000 1.119 70 R CA 3.152 59.247 56.100 -0.008 0.000 0.970 70 R CB -0.165 30.129 30.300 -0.009 0.000 0.864 70 R HN -0.587 7.676 8.270 -0.012 0.000 0.440 71 Q N -0.763 119.033 119.800 -0.007 0.000 1.806 71 Q HA -0.448 3.889 4.340 -0.005 0.000 0.277 71 Q C 2.068 178.066 176.000 -0.004 0.000 0.993 71 Q CA 3.588 59.388 55.803 -0.005 0.000 0.888 71 Q CB -0.391 28.343 28.738 -0.005 0.000 0.941 71 Q HN -0.106 8.062 8.270 -0.008 0.097 0.420 72 N N -0.517 118.180 118.700 -0.004 0.000 2.242 72 N HA -0.401 4.337 4.740 -0.003 0.000 0.191 72 N C 1.802 177.310 175.510 -0.004 0.000 1.005 72 N CA 3.290 56.337 53.050 -0.004 0.000 0.877 72 N CB -1.011 37.474 38.487 -0.004 0.000 0.983 72 N HN -0.439 7.938 8.380 -0.005 0.000 0.439 73 A N 0.856 123.673 122.820 -0.004 0.000 1.855 73 A HA -0.215 4.103 4.320 -0.004 0.000 0.215 73 A C 2.319 179.901 177.584 -0.004 0.000 1.191 73 A CA 2.854 54.888 52.037 -0.004 0.000 0.613 73 A CB -0.356 18.641 19.000 -0.005 0.000 0.829 73 A HN -0.511 7.506 8.150 -0.005 0.130 0.442 74 L N -3.045 118.175 121.223 -0.004 0.000 2.341 74 L HA -0.135 4.203 4.340 -0.003 0.000 0.214 74 L C 2.051 178.919 176.870 -0.003 0.000 1.115 74 L CA 1.894 56.732 54.840 -0.003 0.000 0.820 74 L CB -0.293 41.764 42.059 -0.003 0.000 0.944 74 L HN -0.126 8.102 8.230 -0.004 0.000 0.452 75 L N -1.278 119.943 121.223 -0.003 0.000 1.994 75 L HA -0.479 3.860 4.340 -0.002 0.000 0.208 75 L C 1.931 178.800 176.870 -0.002 0.000 1.071 75 L CA 4.286 59.124 54.840 -0.002 0.000 0.745 75 L CB -0.072 41.986 42.059 -0.002 0.000 0.892 75 L HN 0.782 8.790 8.230 -0.003 0.220 0.431 76 E N -1.654 118.544 120.200 -0.002 0.000 2.204 76 E HA -0.405 3.944 4.350 -0.002 0.000 0.194 76 E C 2.364 178.963 176.600 -0.002 0.000 0.989 76 E CA 2.930 59.329 56.400 -0.002 0.000 0.824 76 E CB -0.234 29.465 29.700 -0.002 0.000 0.756 76 E HN -0.172 8.062 8.360 -0.002 0.124 0.477 77 Q N -2.877 116.922 119.800 -0.002 0.000 2.437 77 Q HA -0.223 4.116 4.340 -0.002 0.000 0.210 77 Q C 1.635 177.634 176.000 -0.002 0.000 0.972 77 Q CA 2.088 57.889 55.803 -0.002 0.000 0.903 77 Q CB -0.110 28.626 28.738 -0.002 0.000 0.967 77 Q HN -0.513 7.647 8.270 -0.002 0.108 0.486 78 Q N -2.392 117.407 119.800 -0.002 0.000 2.442 78 Q HA 0.002 4.341 4.340 -0.001 0.000 0.228 78 Q C 1.793 177.792 176.000 -0.001 0.000 0.902 78 Q CA 1.812 57.615 55.803 -0.001 0.000 0.933 78 Q CB 0.967 29.704 28.738 -0.001 0.000 1.071 78 Q HN -0.503 7.570 8.270 -0.002 0.196 0.562 79 V N 0.400 120.313 119.914 -0.001 0.000 2.720 79 V HA -0.379 3.741 4.120 -0.001 0.000 0.256 79 V C 2.340 178.434 176.094 -0.001 0.000 1.082 79 V CA 3.680 65.980 62.300 -0.001 0.000 1.101 79 V CB -0.221 31.602 31.823 -0.001 0.000 0.693 79 V HN -0.069 8.050 8.190 -0.001 0.070 0.479 80 R N -1.703 118.797 120.500 -0.001 0.000 2.225 80 R HA 0.020 4.548 4.340 -0.001 -0.189 0.194 80 R C -0.058 176.241 176.300 -0.001 0.000 0.957 80 R CA 1.013 57.112 56.100 -0.001 0.000 1.042 80 R CB 0.505 30.804 30.300 -0.001 0.000 1.004 80 R HN -0.294 7.940 8.270 -0.001 0.036 0.509 81 A N -2.486 120.334 122.820 -0.001 0.000 2.276 81 A HA 0.037 4.357 4.320 -0.001 0.000 0.212 81 A C 0.307 177.890 177.584 -0.001 0.000 1.230 81 A CA 1.277 53.314 52.037 -0.001 0.000 0.844 81 A CB -0.151 18.848 19.000 -0.001 0.000 0.860 81 A HN -0.517 7.538 8.150 -0.001 0.095 0.486 82 L N -2.800 118.422 121.223 -0.001 0.000 2.641 82 L HA 0.293 4.633 4.340 -0.001 0.000 0.207 82 L C -0.860 176.010 176.870 -0.001 0.000 1.049 82 L CA 0.330 55.170 54.840 -0.001 0.000 0.866 82 L CB 1.321 43.379 42.059 -0.001 0.000 1.264 82 L HN -0.612 7.518 8.230 -0.001 0.100 0.483 83 E N 0.632 120.831 120.200 -0.001 0.000 2.481 83 E HA -0.283 4.067 4.350 -0.000 0.000 0.263 83 E C 0.114 176.713 176.600 -0.000 0.000 0.992 83 E CA 1.254 57.654 56.400 -0.000 0.000 0.938 83 E CB -0.026 29.674 29.700 -0.001 0.000 0.933 83 E HN -0.691 7.669 8.360 -0.001 0.000 0.453 84 G N 2.171 110.971 108.800 -0.000 0.000 2.526 84 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.225 84 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.225 84 G C -1.226 173.674 174.900 -0.000 0.000 1.120 84 G CA -0.537 44.563 45.100 -0.000 0.000 0.904 84 G HN 0.006 8.296 8.290 -0.000 0.000 0.498 85 S N -1.431 114.268 115.700 -0.000 0.000 3.232 85 S HA -0.300 4.170 4.470 -0.000 0.000 0.706 85 S C -0.231 174.369 174.600 -0.000 0.000 0.765 85 S CA 0.774 58.974 58.200 -0.000 0.000 1.402 85 S CB 0.574 63.774 63.200 -0.000 0.000 1.062 85 S HN 0.042 8.352 8.310 -0.000 0.000 0.744 86 G N 2.928 111.728 108.800 -0.000 0.000 3.159 86 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.185 86 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.185 86 G C 0.037 174.937 174.900 -0.000 0.000 1.523 86 G CA 0.407 45.507 45.100 -0.000 0.000 0.752 86 G HN 0.305 8.595 8.290 -0.000 0.000 0.964 87 C N 0.000 119.300 119.300 -0.000 0.000 2.653 87 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 87 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 87 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 87 C HN 0.000 8.230 8.230 -0.000 0.000 0.568