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_B 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 0.595 123.454 122.820 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 1.143 20.209 19.000 0.109 0.000 1.282 2 A HN -0.605 7.573 8.150 0.047 0.000 0.401 3 D N 0.955 121.377 120.400 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 1.093 55.109 54.000 0.027 0.000 0.875 3 D CB 0.431 41.244 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 0.026 120.444 120.400 0.030 0.000 2.120 4 K HA -0.075 4.259 4.320 0.023 0.000 0.245 4 K C 0.382 177.006 176.600 0.039 0.000 1.024 4 K CA -0.117 56.187 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 -0.230 8.038 8.250 0.031 0.000 0.491 5 R N 1.345 121.867 120.500 0.036 0.000 1.963 5 R HA -0.164 4.201 4.340 0.043 0.000 0.193 5 R C 0.766 177.111 176.300 0.075 0.000 1.437 5 R CA 1.564 57.691 56.100 0.045 0.000 1.176 5 R CB -0.225 30.093 30.300 0.030 0.000 0.864 5 R HN 0.198 8.485 8.270 0.029 0.000 0.495 6 A N -2.238 120.624 122.820 0.070 0.000 3.941 6 A HA -0.360 3.999 4.320 0.065 0.000 0.355 6 A C 0.480 178.197 177.584 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 8.296 8.150 0.051 0.000 0.583 7 H N -0.225 118.868 119.070 0.039 0.000 3.664 7 H HA 0.312 4.901 4.556 0.055 0.000 0.282 7 H C -0.634 174.766 175.328 0.121 0.000 1.666 7 H CA -1.159 54.926 56.048 0.063 0.000 1.548 7 H CB 2.267 32.058 29.762 0.049 0.000 1.247 7 H HN -0.168 8.239 8.280 0.216 0.002 0.857 8 H N 1.384 120.453 119.070 -0.002 0.000 2.351 8 H HA 0.118 4.671 4.556 -0.006 0.000 0.232 8 H C -0.060 175.273 175.328 0.009 0.000 1.452 8 H CA -1.156 54.878 56.048 -0.024 0.000 1.236 8 H CB -1.594 28.112 29.762 -0.093 0.000 1.579 8 H HN 0.219 8.544 8.280 0.074 0.000 0.535 9 N N -1.438 117.345 118.700 0.138 0.000 2.815 9 N HA -0.470 4.301 4.740 0.052 0.000 0.247 9 N C -1.298 174.199 175.510 -0.021 0.000 1.030 9 N CA 1.310 54.373 53.050 0.021 0.000 0.881 9 N CB -0.505 37.948 38.487 -0.056 0.000 1.134 9 N HN 0.412 8.903 8.380 0.186 0.000 0.582 10 A N -2.067 120.769 122.820 0.026 0.000 2.580 10 A HA 0.151 4.465 4.320 -0.010 0.000 0.275 10 A C -0.843 176.807 177.584 0.110 0.000 1.321 10 A CA -0.879 51.184 52.037 0.042 0.000 0.924 10 A CB 1.242 20.263 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 -0.352 120.933 121.223 0.103 0.000 2.640 11 L HA -0.152 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 0.570 55.447 54.840 0.061 0.000 0.919 11 L CB -0.374 41.717 42.059 0.052 0.000 1.168 11 L HN -0.028 8.255 8.230 0.087 0.000 0.496 12 E N 4.480 124.663 120.200 -0.028 0.000 3.976 12 E HA -0.173 4.120 4.350 -0.095 0.000 0.377 12 E C -0.117 176.348 176.600 -0.225 0.000 1.526 12 E CA 0.550 56.887 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 -3.469 116.911 120.500 -0.199 0.000 3.446 13 R HA -0.388 3.858 4.340 -0.156 0.000 0.615 13 R C -0.770 175.349 176.300 -0.301 0.000 0.241 13 R CA 1.493 57.477 56.100 -0.193 0.000 1.893 13 R CB -0.885 29.344 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 -1.871 118.426 120.400 -0.171 0.000 2.082 14 K HA 0.198 4.430 4.320 -0.147 0.000 0.249 14 K C -0.405 176.189 176.600 -0.009 0.000 0.674 14 K CA -0.556 55.661 56.287 -0.117 0.000 0.532 14 K CB 2.204 34.649 32.500 -0.092 0.000 1.458 14 K HN -0.348 8.059 8.250 -0.115 -0.226 0.405 15 R N -0.689 119.835 120.500 0.040 0.000 2.823 15 R HA 0.013 4.455 4.340 0.170 0.000 0.250 15 R C 0.604 177.041 176.300 0.228 0.000 1.332 15 R CA 1.155 57.336 56.100 0.135 0.000 1.259 15 R CB -1.120 29.205 30.300 0.043 0.000 1.225 15 R HN 0.441 8.731 8.270 0.032 0.000 0.545 16 R N -1.908 118.633 120.500 0.068 0.000 2.335 16 R HA 0.013 4.359 4.340 0.010 0.000 0.210 16 R C -0.216 175.991 176.300 -0.155 0.000 0.892 16 R CA 1.097 57.185 56.100 -0.019 0.000 1.048 16 R CB 0.130 30.410 30.300 -0.033 0.000 1.067 16 R HN -0.093 8.071 8.270 0.019 0.118 0.524 17 D N -3.991 116.310 120.400 -0.166 0.000 2.500 17 D HA 0.149 4.599 4.640 -0.317 0.000 0.217 17 D C 1.210 177.307 176.300 -0.337 0.000 1.159 17 D CA 0.117 53.959 54.000 -0.263 0.000 0.828 17 D CB 0.947 41.652 40.800 -0.157 0.000 1.039 17 D HN -0.819 7.508 8.370 -0.071 0.000 0.512 18 H N 0.803 119.779 119.070 -0.156 0.000 2.431 18 H HA -0.390 4.086 4.556 -0.133 0.000 0.297 18 H C 1.238 176.428 175.328 -0.230 0.000 1.115 18 H CA 2.820 58.776 56.048 -0.155 0.000 1.277 18 H CB -0.663 29.031 29.762 -0.113 0.000 1.372 18 H HN 0.175 8.413 8.280 -0.070 0.000 0.516 19 I N -0.879 119.108 120.570 -0.971 0.000 2.032 19 I HA -0.432 3.384 4.170 -0.589 0.000 0.231 19 I C 2.297 177.937 176.117 -0.795 0.000 1.035 19 I CA 3.453 64.213 61.300 -0.899 0.000 1.312 19 I CB -0.568 36.727 38.000 -1.174 0.000 1.041 19 I HN -0.070 7.151 8.210 -1.609 0.022 0.390 20 K N -1.152 118.793 120.400 -0.758 0.000 2.169 20 K HA -0.454 3.924 4.320 0.097 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 0.068 7.853 8.250 -0.774 0.000 0.468 21 D N -1.551 118.658 120.400 -0.319 0.000 2.095 21 D HA -0.302 4.130 4.640 -0.345 0.000 0.192 21 D C 2.101 178.371 176.300 -0.050 0.000 0.990 21 D CA 3.521 57.388 54.000 -0.223 0.000 0.836 21 D CB 0.028 40.758 40.800 -0.115 0.000 0.979 21 D HN -0.633 7.457 8.370 -0.314 0.092 0.447 22 S N 0.515 116.210 115.700 -0.007 0.000 2.374 22 S HA -0.320 4.206 4.470 0.093 0.000 0.227 22 S C 2.294 177.036 174.600 0.237 0.000 1.037 22 S CA 3.211 61.468 58.200 0.096 0.000 1.024 22 S CB -0.208 63.041 63.200 0.082 0.000 0.861 22 S HN -0.390 7.887 8.310 -0.055 0.000 0.456 23 F N 3.326 123.287 119.950 0.018 0.000 2.045 23 F HA -0.461 4.100 4.527 0.057 0.000 0.297 23 F C 2.117 178.009 175.800 0.154 0.000 1.114 23 F CA 1.978 60.016 58.000 0.063 0.000 1.207 23 F CB -1.151 37.872 39.000 0.037 0.000 0.964 23 F HN 0.548 8.730 8.300 0.115 0.188 0.486 24 H N -1.259 117.947 119.070 0.226 0.000 2.292 24 H HA -0.514 4.092 4.556 0.083 0.000 0.292 24 H C 2.858 178.232 175.328 0.076 0.000 1.100 24 H CA 3.057 59.169 56.048 0.107 0.000 1.238 24 H CB -0.356 29.456 29.762 0.083 0.000 1.355 24 H HN 0.413 8.812 8.280 0.381 0.109 0.484 25 S N -1.406 114.432 115.700 0.229 0.000 2.374 25 S HA -0.314 4.216 4.470 0.100 0.000 0.227 25 S C 2.319 176.978 174.600 0.098 0.000 1.037 25 S CA 3.246 61.522 58.200 0.128 0.000 1.024 25 S CB -0.198 63.069 63.200 0.111 0.000 0.861 25 S HN -0.654 7.743 8.310 0.251 0.064 0.456 26 L N 1.189 122.488 121.223 0.126 0.000 2.093 26 L HA -0.351 4.020 4.340 0.052 0.000 0.208 26 L C 1.245 178.133 176.870 0.030 0.000 1.085 26 L CA 2.934 57.819 54.840 0.074 0.000 0.755 26 L CB -0.176 41.946 42.059 0.105 0.000 0.904 26 L HN 0.161 8.408 8.230 0.187 0.095 0.435 27 R N -2.385 118.139 120.500 0.040 0.000 2.140 27 R HA -0.477 3.843 4.340 -0.033 0.000 0.250 27 R C 1.411 177.706 176.300 -0.007 0.000 1.150 27 R CA 3.564 59.662 56.100 -0.003 0.000 0.966 27 R CB -0.110 30.189 30.300 -0.002 0.000 0.869 27 R HN 0.445 8.549 8.270 0.100 0.226 0.445 28 D N -5.058 115.344 120.400 0.003 0.000 2.289 28 D HA -0.032 4.601 4.640 -0.011 0.000 0.207 28 D C 0.360 176.652 176.300 -0.014 0.000 0.966 28 D CA 1.687 55.683 54.000 -0.006 0.000 0.868 28 D CB 0.474 41.274 40.800 -0.000 0.000 0.943 28 D HN -0.601 7.773 8.370 0.023 0.010 0.514 29 S N -1.102 114.588 115.700 -0.016 0.000 2.369 29 S HA -0.224 4.204 4.470 -0.070 0.000 0.225 29 S C 0.703 175.262 174.600 -0.068 0.000 1.043 29 S CA 2.623 60.790 58.200 -0.056 0.000 1.074 29 S CB 0.419 63.591 63.200 -0.046 0.000 0.962 29 S HN -0.270 7.866 8.310 0.001 0.175 0.433 30 V N 0.631 120.538 119.914 -0.011 0.000 2.348 30 V HA 0.258 4.413 4.120 0.060 0.000 0.270 30 V C -1.654 174.460 176.094 0.032 0.000 1.037 30 V CA -2.400 59.932 62.300 0.053 0.000 0.872 30 V CB -0.202 31.699 31.823 0.131 0.000 1.002 30 V HN -0.754 7.436 8.190 -0.001 0.000 0.464 31 P HA 0.051 4.474 4.420 0.004 0.000 0.225 31 P C 1.244 178.556 177.300 0.019 0.000 1.156 31 P CA 1.338 64.447 63.100 0.016 0.000 0.787 31 P CB 0.519 32.228 31.700 0.015 0.000 0.802 32 S N -1.067 114.655 115.700 0.036 0.000 2.528 32 S HA -0.030 4.448 4.470 0.012 0.000 0.219 32 S C 1.445 176.052 174.600 0.012 0.000 0.985 32 S CA 1.468 59.681 58.200 0.022 0.000 0.914 32 S CB -0.442 62.777 63.200 0.031 0.000 0.776 32 S HN 0.084 8.401 8.310 0.061 0.029 0.526 33 L N 1.950 123.184 121.223 0.019 0.000 2.129 33 L HA -0.250 4.089 4.340 -0.002 0.000 0.212 33 L C 2.300 179.160 176.870 -0.016 0.000 1.087 33 L CA 3.139 57.980 54.840 0.000 0.000 0.757 33 L CB -0.900 41.158 42.059 -0.001 0.000 0.896 33 L HN -0.746 7.333 8.230 0.035 0.172 0.434 34 Q N -0.991 118.800 119.800 -0.014 0.000 2.061 34 Q HA -0.252 4.073 4.340 -0.025 0.000 0.204 34 Q C 2.491 178.480 176.000 -0.017 0.000 0.984 34 Q CA 3.040 58.832 55.803 -0.019 0.000 0.846 34 Q CB -0.302 28.426 28.738 -0.017 0.000 0.902 34 Q HN -0.318 7.919 8.270 -0.008 0.028 0.421 35 G N -4.607 104.185 108.800 -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 -0.785 174.104 174.900 -0.018 0.000 1.159 35 G CA 0.125 45.216 45.100 -0.014 0.000 0.784 35 G HN -0.413 7.786 8.290 -0.010 0.085 0.535 36 E N -0.272 119.916 120.200 -0.020 0.000 3.167 36 E HA 0.159 4.494 4.350 -0.025 0.000 0.210 36 E C -1.309 175.274 176.600 -0.029 0.000 1.004 36 E CA -1.924 54.461 56.400 -0.025 0.000 1.256 36 E CB 0.254 29.938 29.700 -0.027 0.000 1.193 36 E HN -0.527 7.602 8.360 -0.018 0.220 0.448 37 K N 0.464 120.848 120.400 -0.028 0.000 2.166 37 K HA -0.197 4.099 4.320 -0.040 0.000 0.258 37 K C -0.918 175.662 176.600 -0.033 0.000 1.207 37 K CA -0.110 56.158 56.287 -0.032 0.000 1.227 37 K CB -2.465 30.020 32.500 -0.025 0.000 0.872 37 K HN -0.642 7.535 8.250 -0.024 0.058 0.426 38 A N 7.103 129.898 122.820 -0.042 0.000 3.157 38 A HA 0.116 4.419 4.320 -0.029 0.000 0.276 38 A C -1.657 175.903 177.584 -0.040 0.000 1.524 38 A CA -1.064 50.950 52.037 -0.038 0.000 1.236 38 A CB -0.726 18.250 19.000 -0.041 0.000 1.173 38 A HN -0.027 8.093 8.150 -0.050 0.000 0.595 39 S N -1.083 114.598 115.700 -0.031 0.000 3.799 39 S HA -0.431 4.033 4.470 -0.009 0.000 0.726 39 S C 0.611 175.186 174.600 -0.042 0.000 1.480 39 S CA 1.000 59.188 58.200 -0.021 0.000 1.488 39 S CB -0.866 62.327 63.200 -0.011 0.000 0.408 39 S HN -0.530 7.714 8.310 -0.026 0.050 0.868 40 R N 0.934 121.429 120.500 -0.009 0.000 2.119 40 R HA -0.384 3.940 4.340 -0.028 0.000 0.246 40 R C 1.864 178.033 176.300 -0.219 0.000 1.146 40 R CA 3.373 59.462 56.100 -0.017 0.000 0.962 40 R CB -0.250 30.140 30.300 0.149 0.000 0.863 40 R HN 0.426 8.708 8.270 0.019 0.000 0.442 41 A N -2.736 120.017 122.820 -0.113 0.000 2.252 41 A HA 0.044 4.167 4.320 -0.328 0.000 0.207 41 A C 1.082 178.552 177.584 -0.190 0.000 1.194 41 A CA 1.196 53.131 52.037 -0.170 0.000 0.809 41 A CB -1.448 17.554 19.000 0.004 0.000 0.814 41 A HN 0.059 8.190 8.150 -0.017 0.009 0.482 42 Q N -1.221 118.472 119.800 -0.179 0.000 2.197 42 Q HA -0.360 3.997 4.340 -0.081 -0.066 0.211 42 Q C 1.696 177.621 176.000 -0.125 0.000 0.993 42 Q CA 2.733 58.463 55.803 -0.122 0.000 0.883 42 Q CB -0.696 27.977 28.738 -0.109 0.000 0.916 42 Q HN 0.539 8.466 8.270 -0.175 0.238 0.418 43 I N -2.409 118.033 120.570 -0.213 0.000 2.617 43 I HA -0.261 3.877 4.170 -0.053 0.000 0.256 43 I C 1.643 177.720 176.117 -0.066 0.000 1.167 43 I CA 2.221 63.441 61.300 -0.133 0.000 1.469 43 I CB -0.597 37.280 38.000 -0.206 0.000 1.098 43 I HN -0.734 7.250 8.210 -0.353 0.014 0.436 44 L N 0.352 121.512 121.223 -0.106 0.000 2.072 44 L HA -0.454 3.913 4.340 0.044 0.000 0.205 44 L C 1.931 178.810 176.870 0.016 0.000 1.079 44 L CA 3.254 58.094 54.840 -0.001 0.000 0.752 44 L CB -1.146 40.923 42.059 0.016 0.000 0.906 44 L HN 0.159 8.097 8.230 -0.212 0.165 0.436 45 D N -0.608 119.784 120.400 -0.013 0.000 2.116 45 D HA -0.376 4.260 4.640 -0.006 0.000 0.193 45 D C 2.350 178.646 176.300 -0.007 0.000 0.998 45 D CA 4.040 58.032 54.000 -0.012 0.000 0.836 45 D CB 0.039 40.821 40.800 -0.031 0.000 0.951 45 D HN 0.247 8.592 8.370 -0.042 0.000 0.449 46 K N -1.317 119.090 120.400 0.011 0.000 2.137 46 K HA -0.131 4.138 4.320 -0.084 0.000 0.202 46 K C 1.913 178.631 176.600 0.196 0.000 1.052 46 K CA 2.569 58.878 56.287 0.036 0.000 0.961 46 K CB 0.070 32.632 32.500 0.104 0.000 0.741 46 K HN -0.769 7.485 8.250 0.006 0.000 0.452 47 A N -0.502 122.436 122.820 0.196 0.000 1.908 47 A HA -0.384 4.118 4.320 0.304 0.000 0.218 47 A C 1.647 179.343 177.584 0.186 0.000 1.181 47 A CA 3.512 55.680 52.037 0.218 0.000 0.627 47 A CB -0.870 18.204 19.000 0.124 0.000 0.818 47 A HN 0.922 8.951 8.150 0.118 0.192 0.445 48 T N -1.034 113.590 114.554 0.116 0.000 2.812 48 T HA -0.342 4.064 4.350 0.094 0.000 0.264 48 T C 2.199 176.952 174.700 0.089 0.000 1.042 48 T CA 3.984 66.137 62.100 0.089 0.000 1.140 48 T CB -0.399 68.501 68.868 0.054 0.000 0.870 48 T HN 0.303 8.478 8.240 0.090 0.119 0.445 49 E N 2.855 123.085 120.200 0.050 0.000 2.106 49 E HA -0.320 4.046 4.350 0.025 0.000 0.192 49 E C 1.998 178.671 176.600 0.122 0.000 0.984 49 E CA 2.423 58.825 56.400 0.004 0.000 0.806 49 E CB -1.033 28.577 29.700 -0.151 0.000 0.750 49 E HN -0.646 7.654 8.360 0.032 0.079 0.458 50 Y N -0.205 120.205 120.300 0.182 0.000 2.090 50 Y HA -0.379 4.477 4.550 0.510 0.000 0.274 50 Y C 2.534 178.516 175.900 0.136 0.000 1.110 50 Y CA 3.535 61.788 58.100 0.255 0.000 1.092 50 Y CB -0.023 38.524 38.460 0.145 0.000 0.992 50 Y HN 0.128 8.416 8.280 0.209 0.118 0.479 51 I N -2.515 118.221 120.570 0.277 0.000 2.229 51 I HA -0.637 3.594 4.170 0.102 0.000 0.250 51 I C 2.581 178.752 176.117 0.091 0.000 1.096 51 I CA 3.621 65.001 61.300 0.133 0.000 1.358 51 I CB -0.376 37.688 38.000 0.106 0.000 1.047 51 I HN -0.551 7.845 8.210 0.309 0.000 0.422 52 Q N -1.725 118.143 119.800 0.113 0.000 1.937 52 Q HA -0.247 4.119 4.340 0.043 0.000 0.198 52 Q C 2.111 178.160 176.000 0.082 0.000 0.977 52 Q CA 2.481 58.331 55.803 0.079 0.000 0.836 52 Q CB -0.520 28.268 28.738 0.083 0.000 0.899 52 Q HN -0.600 7.740 8.270 0.146 0.018 0.437 53 Y N 1.122 121.426 120.300 0.007 0.000 2.097 53 Y HA -0.467 4.083 4.550 -0.001 0.000 0.282 53 Y C 2.044 177.969 175.900 0.042 0.000 1.152 53 Y CA 3.214 61.316 58.100 0.002 0.000 1.136 53 Y CB -0.574 37.859 38.460 -0.044 0.000 0.975 53 Y HN -0.110 8.333 8.280 0.273 0.000 0.498 54 M N -0.996 118.164 119.600 -0.733 0.000 2.089 54 M HA -0.585 3.222 4.480 -1.122 0.000 0.257 54 M C 1.902 178.016 176.300 -0.310 0.000 1.071 54 M CA 4.219 59.129 55.300 -0.650 0.000 1.096 54 M CB -0.233 32.338 32.600 -0.048 0.000 1.330 54 M HN 0.207 8.384 8.290 -0.038 0.091 0.403 55 R N -1.992 118.422 120.500 -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 3.266 59.324 56.100 -0.071 0.000 0.952 55 R CB -0.590 29.690 30.300 -0.034 0.000 0.850 55 R HN -0.734 7.484 8.270 -0.086 -0.000 0.433 56 R N -0.791 119.659 120.500 -0.083 0.000 2.096 56 R HA -0.368 3.957 4.340 -0.024 0.000 0.240 56 R C 2.400 178.687 176.300 -0.021 0.000 1.139 56 R CA 3.311 59.389 56.100 -0.036 0.000 0.952 56 R CB -0.519 29.774 30.300 -0.012 0.000 0.854 56 R HN 0.098 8.240 8.270 -0.091 0.073 0.436 57 K N -1.103 119.223 120.400 -0.122 0.000 2.009 57 K HA -0.220 4.080 4.320 -0.033 0.000 0.210 57 K C 2.511 179.092 176.600 -0.031 0.000 1.049 57 K CA 2.952 59.185 56.287 -0.090 0.000 0.929 57 K CB -0.407 31.963 32.500 -0.217 0.000 0.714 57 K HN -0.153 7.945 8.250 -0.253 0.000 0.440 58 V N 0.203 120.094 119.914 -0.039 0.000 2.231 58 V HA -0.650 3.461 4.120 -0.014 0.000 0.250 58 V C 1.735 177.857 176.094 0.047 0.000 1.058 58 V CA 5.147 67.448 62.300 0.001 0.000 1.022 58 V CB -0.262 31.565 31.823 0.006 0.000 0.640 58 V HN -0.424 7.714 8.190 -0.088 0.000 0.445 59 H N -0.338 118.710 119.070 -0.036 0.000 2.252 59 H HA -0.482 4.063 4.556 -0.018 0.000 0.292 59 H C 2.411 177.729 175.328 -0.017 0.000 1.082 59 H CA 3.925 59.960 56.048 -0.022 0.000 1.229 59 H CB 0.354 30.104 29.762 -0.019 0.000 1.353 59 H HN -0.525 7.863 8.280 0.180 0.000 0.488 60 T N -0.932 113.675 114.554 0.089 0.000 2.759 60 T HA -0.453 3.903 4.350 0.009 0.000 0.269 60 T C 2.111 176.805 174.700 -0.010 0.000 1.042 60 T CA 3.881 65.996 62.100 0.025 0.000 1.140 60 T CB -0.313 68.583 68.868 0.047 0.000 0.864 60 T HN -0.392 7.940 8.240 0.153 0.000 0.455 61 L N 2.395 123.614 121.223 -0.006 0.000 1.921 61 L HA -0.355 4.153 4.340 -0.008 -0.173 0.219 61 L C 2.654 179.506 176.870 -0.031 0.000 1.081 61 L CA 2.975 57.807 54.840 -0.014 0.000 0.771 61 L CB -0.382 41.670 42.059 -0.012 0.000 0.888 61 L HN 0.753 8.782 8.230 0.007 0.205 0.433 62 Q N -2.301 117.474 119.800 -0.041 0.000 2.290 62 Q HA -0.536 3.781 4.340 -0.039 0.000 0.211 62 Q C 2.439 178.395 176.000 -0.072 0.000 0.991 62 Q CA 3.266 59.036 55.803 -0.054 0.000 0.893 62 Q CB -0.394 28.305 28.738 -0.065 0.000 0.913 62 Q HN -0.073 8.177 8.270 -0.033 0.000 0.428 63 Q N -0.854 118.890 119.800 -0.092 0.000 2.061 63 Q HA -0.387 3.885 4.340 -0.112 0.000 0.204 63 Q C 2.004 177.973 176.000 -0.051 0.000 0.984 63 Q CA 3.966 59.714 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 -0.266 7.810 8.270 -0.094 0.138 0.421 64 D N -1.705 118.674 120.400 -0.035 0.000 2.317 64 D HA -0.146 4.482 4.640 -0.020 0.000 0.211 64 D C 2.150 178.437 176.300 -0.021 0.000 0.966 64 D CA 2.480 56.468 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 0.201 8.457 8.370 -0.034 0.094 0.519 65 I N 0.164 120.718 120.570 -0.025 0.000 2.400 65 I HA -0.392 3.769 4.170 -0.016 0.000 0.248 65 I C 1.691 177.794 176.117 -0.023 0.000 1.109 65 I CA 3.563 64.850 61.300 -0.021 0.000 1.425 65 I CB -0.327 37.660 38.000 -0.022 0.000 1.094 65 I HN -0.713 7.306 8.210 -0.032 0.172 0.425 66 D N 0.535 120.917 120.400 -0.032 0.000 2.144 66 D HA -0.316 4.308 4.640 -0.026 0.000 0.199 66 D C 2.462 178.748 176.300 -0.024 0.000 0.984 66 D CA 4.799 58.781 54.000 -0.030 0.000 0.834 66 D CB -0.267 40.507 40.800 -0.043 0.000 0.955 66 D HN 0.292 8.534 8.370 -0.040 0.104 0.465 67 D N 0.279 120.665 120.400 -0.024 0.000 2.103 67 D HA -0.109 4.521 4.640 -0.017 0.000 0.199 67 D C 2.404 178.696 176.300 -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 -0.961 120.254 121.223 -0.013 0.000 2.083 68 L HA -0.286 4.298 4.340 -0.008 -0.249 0.209 68 L C 2.164 179.029 176.870 -0.009 0.000 1.083 68 L CA 2.426 57.260 54.840 -0.009 0.000 0.752 68 L CB -0.053 42.001 42.059 -0.009 0.000 0.899 68 L HN -0.315 7.798 8.230 -0.015 0.107 0.433 69 K N -1.269 119.125 120.400 -0.011 0.000 2.063 69 K HA -0.396 3.919 4.320 -0.009 0.000 0.208 69 K C 2.457 179.052 176.600 -0.009 0.000 1.048 69 K CA 2.943 59.224 56.287 -0.010 0.000 0.928 69 K CB -0.370 32.123 32.500 -0.013 0.000 0.713 69 K HN 0.327 8.442 8.250 -0.014 0.127 0.442 70 R N -1.465 119.029 120.500 -0.010 0.000 2.092 70 R HA -0.320 4.015 4.340 -0.008 0.000 0.231 70 R C 2.262 178.558 176.300 -0.007 0.000 1.119 70 R CA 3.161 59.256 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 -1.037 118.759 119.800 -0.007 0.000 1.806 71 Q HA -0.435 3.902 4.340 -0.005 0.000 0.277 71 Q C 1.969 177.966 176.000 -0.004 0.000 0.993 71 Q CA 3.565 59.365 55.803 -0.005 0.000 0.888 71 Q CB -0.302 28.433 28.738 -0.005 0.000 0.941 71 Q HN -0.133 8.036 8.270 -0.008 0.097 0.420 72 N N -1.027 117.670 118.700 -0.004 0.000 2.242 72 N HA -0.421 4.317 4.740 -0.003 0.000 0.193 72 N C 1.994 177.502 175.510 -0.004 0.000 1.000 72 N CA 3.147 56.195 53.050 -0.004 0.000 0.885 72 N CB -0.740 37.745 38.487 -0.004 0.000 0.988 72 N HN -0.372 8.006 8.380 -0.005 0.000 0.444 73 A N 0.560 123.378 122.820 -0.004 0.000 1.855 73 A HA -0.209 4.108 4.320 -0.004 0.000 0.215 73 A C 2.158 179.740 177.584 -0.004 0.000 1.191 73 A CA 2.742 54.777 52.037 -0.004 0.000 0.613 73 A CB -0.350 18.647 19.000 -0.005 0.000 0.829 73 A HN -0.476 7.542 8.150 -0.005 0.128 0.442 74 L N -3.052 118.169 121.223 -0.004 0.000 2.341 74 L HA -0.135 4.204 4.340 -0.003 0.000 0.214 74 L C 2.052 178.920 176.870 -0.003 0.000 1.115 74 L CA 1.887 56.725 54.840 -0.003 0.000 0.820 74 L CB -0.297 41.760 42.059 -0.003 0.000 0.944 74 L HN -0.124 8.104 8.230 -0.004 0.000 0.452 75 L N -1.265 119.956 121.223 -0.003 0.000 1.994 75 L HA -0.480 3.859 4.340 -0.002 0.000 0.208 75 L C 1.929 178.798 176.870 -0.002 0.000 1.071 75 L CA 4.294 59.132 54.840 -0.002 0.000 0.745 75 L CB -0.073 41.985 42.059 -0.002 0.000 0.892 75 L HN 0.780 8.788 8.230 -0.003 0.220 0.431 76 E N -1.661 118.537 120.200 -0.002 0.000 2.204 76 E HA -0.406 3.944 4.350 -0.002 0.000 0.194 76 E C 2.367 178.966 176.600 -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 -0.173 8.062 8.360 -0.002 0.124 0.477 77 Q N -2.876 116.922 119.800 -0.002 0.000 2.437 77 Q HA -0.223 4.116 4.340 -0.002 0.000 0.210 77 Q C 1.634 177.633 176.000 -0.002 0.000 0.972 77 Q CA 2.085 57.887 55.803 -0.002 0.000 0.903 77 Q CB -0.111 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 -2.393 117.406 119.800 -0.002 0.000 2.442 78 Q HA 0.001 4.340 4.340 -0.001 0.000 0.228 78 Q C 1.792 177.791 176.000 -0.001 0.000 0.902 78 Q CA 1.818 57.620 55.803 -0.001 0.000 0.933 78 Q CB 0.964 29.701 28.738 -0.001 0.000 1.071 78 Q HN -0.502 7.571 8.270 -0.002 0.196 0.562 79 V N 0.400 120.313 119.914 -0.001 0.000 2.594 79 V HA -0.378 3.742 4.120 -0.001 0.000 0.253 79 V C 2.342 178.436 176.094 -0.001 0.000 1.069 79 V CA 3.657 65.957 62.300 -0.001 0.000 1.082 79 V CB -0.227 31.595 31.823 -0.001 0.000 0.680 79 V HN -0.072 8.047 8.190 -0.001 0.070 0.469 80 R N -1.705 118.794 120.500 -0.001 0.000 2.225 80 R HA 0.019 4.548 4.340 -0.001 -0.190 0.194 80 R C -0.057 176.242 176.300 -0.001 0.000 0.957 80 R CA 1.020 57.119 56.100 -0.001 0.000 1.042 80 R CB 0.504 30.803 30.300 -0.001 0.000 1.004 80 R HN -0.298 7.936 8.270 -0.001 0.036 0.509 81 A N -2.486 120.333 122.820 -0.001 0.000 2.276 81 A HA 0.038 4.357 4.320 -0.001 0.000 0.212 81 A C 0.305 177.888 177.584 -0.001 0.000 1.230 81 A CA 1.274 53.310 52.037 -0.001 0.000 0.844 81 A CB -0.152 18.848 19.000 -0.001 0.000 0.860 81 A HN -0.517 7.537 8.150 -0.001 0.095 0.486 82 L N -2.810 118.413 121.223 -0.001 0.000 2.641 82 L HA 0.293 4.633 4.340 -0.001 0.000 0.207 82 L C -0.863 176.007 176.870 -0.001 0.000 1.049 82 L CA 0.330 55.169 54.840 -0.001 0.000 0.866 82 L CB 1.326 43.384 42.059 -0.001 0.000 1.264 82 L HN -0.610 7.519 8.230 -0.001 0.100 0.483 83 E N 0.633 120.833 120.200 -0.001 0.000 2.481 83 E HA -0.281 4.068 4.350 -0.000 0.000 0.263 83 E C 0.114 176.714 176.600 -0.000 0.000 0.992 83 E CA 1.251 57.650 56.400 -0.000 0.000 0.938 83 E CB -0.025 29.675 29.700 -0.001 0.000 0.933 83 E HN -0.694 7.665 8.360 -0.001 0.000 0.453 84 G N 2.076 110.875 108.800 -0.000 0.000 2.526 84 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.225 84 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.225 84 G C -1.402 173.498 174.900 -0.000 0.000 1.120 84 G CA -0.519 44.581 45.100 -0.000 0.000 0.904 84 G HN 0.009 8.299 8.290 -0.000 0.000 0.498 85 S N -1.479 114.221 115.700 -0.000 0.000 3.232 85 S HA -0.316 4.154 4.470 -0.000 0.000 0.706 85 S C -0.036 174.564 174.600 -0.000 0.000 0.765 85 S CA 0.630 58.830 58.200 -0.000 0.000 1.402 85 S CB 0.823 64.023 63.200 -0.000 0.000 1.062 85 S HN -0.043 8.267 8.310 -0.000 0.000 0.744 86 G N 2.899 111.699 108.800 -0.000 0.000 3.159 86 G HA2 0.030 3.990 3.960 -0.000 0.000 0.185 86 G HA3 0.030 3.990 3.960 -0.000 0.000 0.185 86 G C 0.049 174.949 174.900 -0.000 0.000 1.523 86 G CA 0.302 45.401 45.100 -0.000 0.000 0.752 86 G HN 0.235 8.524 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