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 1e4u_29_A DATA FIRST_RESID 1 DATA SEQUENCE MSRSPDAKED PVECPLCMEP LEIDDINFFP CTCGYQICRF CWHRIRTDEN DATA SEQUENCE GLCPACRKPY PEDPAVYKPL SQEELQRI 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 4.483 4.480 0.006 0.000 0.000 1 M C 0.000 176.303 176.300 0.005 0.000 0.000 1 M CA 0.000 55.303 55.300 0.005 0.000 0.000 1 M CB 0.000 32.603 32.600 0.004 0.000 0.000 2 S N 2.843 118.546 115.700 0.005 0.000 2.650 2 S HA 0.196 4.668 4.470 0.004 0.000 0.240 2 S C -0.728 173.874 174.600 0.004 0.000 1.007 2 S CA -0.217 57.986 58.200 0.005 0.000 0.984 2 S CB 0.765 63.968 63.200 0.005 0.000 0.910 2 S HN 0.397 8.710 8.310 0.005 0.000 0.509 3 R N -0.163 120.339 120.500 0.004 0.000 3.333 3 R HA -0.148 4.194 4.340 0.003 0.000 0.256 3 R C -1.556 174.746 176.300 0.003 0.000 1.010 3 R CA 0.472 56.574 56.100 0.003 0.000 0.680 3 R CB -1.877 28.424 30.300 0.003 0.000 1.102 3 R HN 0.149 8.358 8.270 0.004 0.064 0.440 4 S N -3.610 112.092 115.700 0.004 0.000 2.611 4 S HA 0.291 4.763 4.470 0.003 0.000 0.270 4 S C -1.691 172.912 174.600 0.004 0.000 1.131 4 S CA -1.607 56.595 58.200 0.004 0.000 0.826 4 S CB 0.805 64.007 63.200 0.004 0.000 1.095 4 S HN -0.630 7.683 8.310 0.004 0.000 0.461 5 P HA 0.092 4.515 4.420 0.004 0.000 0.214 5 P C -0.431 176.872 177.300 0.005 0.000 1.167 5 P CA 1.259 64.361 63.100 0.004 0.000 0.882 5 P CB 0.296 31.998 31.700 0.004 0.000 0.777 6 D N -2.459 117.943 120.400 0.005 0.000 2.358 6 D HA 0.075 4.719 4.640 0.006 0.000 0.287 6 D C 0.184 176.488 176.300 0.006 0.000 1.181 6 D CA -0.969 53.035 54.000 0.006 0.000 1.103 6 D CB 2.054 42.857 40.800 0.005 0.000 1.168 6 D HN -0.205 8.167 8.370 0.004 0.000 0.552 7 A N -2.549 120.275 122.820 0.006 0.000 2.261 7 A HA -0.007 4.316 4.320 0.006 0.000 0.143 7 A C -1.063 176.525 177.584 0.006 0.000 1.427 7 A CA 0.268 52.309 52.037 0.006 0.000 2.118 7 A CB 0.497 19.501 19.000 0.007 0.000 2.116 7 A HN -0.027 8.127 8.150 0.006 0.000 1.034 8 K N -1.006 119.398 120.400 0.007 0.000 5.230 8 K HA -0.278 4.047 4.320 0.007 0.000 0.331 8 K C -2.228 174.375 176.600 0.006 0.000 0.863 8 K CA 0.779 57.070 56.287 0.006 0.000 1.030 8 K CB -0.401 32.102 32.500 0.006 0.000 1.845 8 K HN 0.226 8.480 8.250 0.008 0.000 0.404 9 E N 3.281 123.485 120.200 0.006 0.000 2.642 9 E HA -0.019 4.334 4.350 0.004 0.000 0.374 9 E C -2.026 174.578 176.600 0.006 0.000 0.961 9 E CA 0.038 56.441 56.400 0.005 0.000 0.748 9 E CB 0.725 30.427 29.700 0.005 0.000 1.516 9 E HN -0.222 8.142 8.360 0.007 0.000 0.388 10 D N 1.333 121.736 120.400 0.006 0.000 2.803 10 D HA -0.202 4.442 4.640 0.006 0.000 0.233 10 D C -1.367 174.939 176.300 0.009 0.000 1.182 10 D CA 0.436 54.440 54.000 0.007 0.000 0.726 10 D CB -0.468 40.335 40.800 0.005 0.000 0.987 10 D HN 0.305 8.678 8.370 0.005 0.000 0.412 11 P HA 0.017 4.444 4.420 0.013 0.000 0.235 11 P C -2.061 175.248 177.300 0.014 0.000 1.725 11 P CA -0.424 62.684 63.100 0.013 0.000 0.894 11 P CB -0.887 30.820 31.700 0.013 0.000 1.704 12 V N 1.263 121.184 119.914 0.013 0.000 2.686 12 V HA 0.213 4.341 4.120 0.013 0.000 0.306 12 V C -2.039 174.061 176.094 0.010 0.000 1.065 12 V CA -0.921 61.386 62.300 0.012 0.000 0.894 12 V CB 2.854 34.685 31.823 0.013 0.000 1.004 12 V HN -0.355 7.731 8.190 0.012 0.110 0.424 13 E N 3.092 123.296 120.200 0.006 0.000 2.304 13 E HA 0.227 4.727 4.350 0.014 -0.142 0.277 13 E C -1.459 175.138 176.600 -0.005 0.000 0.898 13 E CA -2.298 54.108 56.400 0.009 0.000 0.764 13 E CB 2.405 32.114 29.700 0.015 0.000 1.216 13 E HN -0.082 8.279 8.360 0.002 0.000 0.419 14 C N 5.950 125.250 119.300 0.000 0.000 2.409 14 C HA -0.039 4.376 4.460 -0.074 0.000 0.398 14 C C -0.520 174.458 174.990 -0.020 0.000 1.507 14 C CA -1.636 57.369 59.018 -0.022 0.000 1.460 14 C CB -0.262 27.496 27.740 0.031 0.000 2.472 14 C HN 0.351 8.592 8.230 0.018 0.000 0.614 15 P HA 0.023 4.461 4.420 0.029 0.000 0.240 15 P C -0.365 176.966 177.300 0.051 0.000 1.190 15 P CA 1.209 64.310 63.100 0.002 0.000 0.781 15 P CB 0.187 31.895 31.700 0.014 0.000 0.931 16 L N -3.253 117.984 121.223 0.024 0.000 2.056 16 L HA -0.100 4.332 4.340 0.152 0.000 0.207 16 L C 1.020 177.945 176.870 0.092 0.000 1.078 16 L CA 2.353 57.252 54.840 0.098 0.000 0.749 16 L CB -0.068 42.053 42.059 0.103 0.000 0.901 16 L HN -0.257 7.894 8.230 -0.050 0.049 0.433 17 C N -7.134 112.211 119.300 0.076 0.000 3.491 17 C HA 0.261 4.760 4.460 0.066 0.000 0.298 17 C C -0.304 174.716 174.990 0.051 0.000 1.424 17 C CA -2.625 56.434 59.018 0.068 0.000 1.772 17 C CB 1.559 29.347 27.740 0.081 0.000 2.447 17 C HN -0.629 7.641 8.230 0.066 0.000 0.670 18 M N 1.635 121.263 119.600 0.047 0.000 3.968 18 M HA -0.422 4.195 4.480 0.033 -0.118 0.158 18 M C -2.082 174.240 176.300 0.036 0.000 1.518 18 M CA 1.262 56.584 55.300 0.037 0.000 1.072 18 M CB -1.517 31.103 32.600 0.033 0.000 1.340 18 M HN -0.124 8.117 8.290 0.047 0.077 0.278 19 E N 2.489 122.713 120.200 0.040 0.000 2.449 19 E HA 0.470 4.842 4.350 0.036 0.000 0.278 19 E C -2.791 173.834 176.600 0.040 0.000 0.992 19 E CA -3.110 53.318 56.400 0.046 0.000 0.807 19 E CB 4.428 34.176 29.700 0.079 0.000 1.350 19 E HN -0.333 8.049 8.360 0.036 0.000 0.462 20 P HA 0.054 4.488 4.420 0.023 0.000 0.280 20 P C -1.487 175.832 177.300 0.032 0.000 1.300 20 P CA -0.204 62.914 63.100 0.030 0.000 0.785 20 P CB 0.016 31.732 31.700 0.027 0.000 0.874 21 L N 5.307 126.544 121.223 0.022 0.000 2.367 21 L HA -0.073 4.280 4.340 0.021 0.000 0.275 21 L C 0.414 177.286 176.870 0.004 0.000 1.129 21 L CA -0.148 54.702 54.840 0.016 0.000 0.839 21 L CB 0.223 42.290 42.059 0.013 0.000 1.133 21 L HN -0.334 7.907 8.230 0.019 0.000 0.453 22 E N 4.415 124.609 120.200 -0.009 0.000 4.068 22 E HA -0.115 4.228 4.350 -0.012 0.000 0.355 22 E C 0.296 176.883 176.600 -0.021 0.000 1.511 22 E CA -0.594 55.794 56.400 -0.020 0.000 1.957 22 E CB 0.369 30.045 29.700 -0.041 0.000 1.345 22 E HN -0.014 8.470 8.360 -0.014 -0.133 0.796 23 I N -1.281 119.272 120.570 -0.028 0.000 2.556 23 I HA -0.089 4.071 4.170 -0.016 0.000 0.251 23 I C 1.367 177.463 176.117 -0.035 0.000 1.105 23 I CA 2.490 63.775 61.300 -0.025 0.000 1.436 23 I CB -0.169 37.817 38.000 -0.024 0.000 1.139 23 I HN 0.063 8.253 8.210 -0.034 0.000 0.438 24 D N -1.513 118.855 120.400 -0.053 0.000 2.347 24 D HA -0.114 4.491 4.640 -0.058 0.000 0.215 24 D C 1.215 177.471 176.300 -0.073 0.000 0.976 24 D CA 1.888 55.846 54.000 -0.069 0.000 0.884 24 D CB -0.526 40.220 40.800 -0.090 0.000 0.915 24 D HN 0.094 8.430 8.370 -0.058 0.000 0.526 25 D N -2.036 118.324 120.400 -0.066 0.000 2.289 25 D HA -0.113 4.495 4.640 -0.053 0.000 0.207 25 D C 0.865 177.181 176.300 0.027 0.000 0.966 25 D CA 1.381 55.361 54.000 -0.034 0.000 0.868 25 D CB -0.395 40.372 40.800 -0.054 0.000 0.943 25 D HN 0.187 8.471 8.370 -0.063 0.049 0.514 26 I N -2.608 117.962 120.570 -0.000 0.000 2.076 26 I HA -0.420 3.765 4.170 0.026 0.000 0.237 26 I C 0.630 176.746 176.117 -0.002 0.000 1.059 26 I CA 3.005 64.313 61.300 0.013 0.000 1.317 26 I CB 0.276 38.283 38.000 0.012 0.000 1.037 26 I HN -0.905 7.265 8.210 -0.015 0.031 0.398 27 N N -3.553 115.116 118.700 -0.051 0.000 2.364 27 N HA -0.259 4.495 4.740 0.023 0.000 0.183 27 N C -0.289 174.814 175.510 -0.679 0.000 1.022 27 N CA 1.993 54.946 53.050 -0.161 0.000 0.883 27 N CB 0.131 38.545 38.487 -0.123 0.000 0.965 27 N HN -0.273 8.084 8.380 -0.038 0.000 0.438 28 F N 1.828 121.429 119.950 -0.582 0.000 2.471 28 F HA -0.124 3.818 4.527 -0.975 0.000 0.365 28 F C -2.161 173.250 175.800 -0.649 0.000 1.095 28 F CA 0.771 58.333 58.000 -0.730 0.000 1.174 28 F CB 0.293 39.039 39.000 -0.423 0.000 1.105 28 F HN -0.946 7.152 8.300 -0.093 0.146 0.535 29 F N 3.458 122.831 119.950 -0.961 0.000 2.599 29 F HA 0.534 4.678 4.527 -0.638 0.000 0.311 29 F C -2.002 173.181 175.800 -1.027 0.000 1.076 29 F CA -4.258 53.276 58.000 -0.777 0.000 0.937 29 F CB -0.449 38.320 39.000 -0.386 0.000 1.282 29 F HN -0.518 6.417 8.300 -2.275 0.000 0.460 30 P HA 0.006 3.741 4.420 -1.141 0.000 0.236 30 P C -1.898 175.034 177.300 -0.613 0.000 1.177 30 P CA 0.336 62.847 63.100 -0.982 0.000 0.773 30 P CB 0.970 31.913 31.700 -1.260 0.000 0.878 31 C N -2.909 116.264 119.300 -0.211 0.000 2.994 31 C HA 0.402 4.896 4.460 0.056 0.000 0.305 31 C C -1.183 173.613 174.990 -0.324 0.000 1.251 31 C CA -1.379 57.603 59.018 -0.059 0.000 1.478 31 C CB 2.089 29.873 27.740 0.074 0.000 1.922 31 C HN -0.126 7.956 8.230 -0.141 0.062 0.472 32 T N 3.463 117.846 114.554 -0.285 0.000 3.312 32 T HA 0.128 3.823 4.350 -1.092 0.000 0.251 32 T C 0.267 174.721 174.700 -0.411 0.000 1.012 32 T CA 0.450 62.242 62.100 -0.514 0.000 0.925 32 T CB -1.206 67.537 68.868 -0.208 0.000 1.049 32 T HN 0.476 8.649 8.240 -0.112 0.000 0.583 33 C N -3.707 115.394 119.300 -0.332 0.000 2.906 33 C HA 0.470 4.828 4.460 -0.170 0.000 0.274 33 C C 0.750 175.624 174.990 -0.192 0.000 1.257 33 C CA -0.923 57.979 59.018 -0.192 0.000 1.695 33 C CB -0.635 27.051 27.740 -0.091 0.000 1.958 33 C HN -0.046 7.893 8.230 -0.323 0.097 0.619 34 G N 0.883 109.487 108.800 -0.326 0.000 2.493 34 G HA2 -0.341 3.567 3.960 -0.087 0.000 0.206 34 G HA3 -0.341 3.460 3.960 -0.264 0.000 0.206 34 G C -1.762 173.122 174.900 -0.026 0.000 1.109 34 G CA -0.228 44.760 45.100 -0.187 0.000 0.689 34 G HN -0.592 7.304 8.290 -0.568 0.053 0.516 35 Y N 7.096 127.327 120.300 -0.115 0.000 2.857 35 Y HA -0.414 4.130 4.550 -0.009 0.000 0.381 35 Y C -1.302 174.597 175.900 -0.001 0.000 1.369 35 Y CA 0.620 58.699 58.100 -0.035 0.000 1.801 35 Y CB -1.185 37.266 38.460 -0.015 0.000 1.271 35 Y HN -0.625 7.671 8.280 0.127 0.060 0.493 36 Q N 3.241 122.973 119.800 -0.113 0.000 2.222 36 Q HA 0.241 4.619 4.340 0.063 0.000 0.252 36 Q C -0.849 175.038 176.000 -0.189 0.000 0.926 36 Q CA -1.128 54.654 55.803 -0.035 0.000 0.899 36 Q CB 1.783 30.575 28.738 0.090 0.000 1.250 36 Q HN -0.448 7.763 8.270 -0.098 0.000 0.441 37 I N -3.967 116.548 120.570 -0.092 0.000 3.567 37 I HA 0.427 4.525 4.170 -0.119 0.000 0.302 37 I C -1.234 174.924 176.117 0.069 0.000 1.158 37 I CA -2.502 58.762 61.300 -0.060 0.000 1.027 37 I CB 3.343 41.321 38.000 -0.038 0.000 1.363 37 I HN -0.154 8.032 8.210 -0.040 0.000 0.480 38 C N -1.239 118.126 119.300 0.108 0.000 2.345 38 C HA 0.280 4.797 4.460 0.094 0.000 0.369 38 C C 1.169 176.267 174.990 0.181 0.000 1.273 38 C CA -1.937 57.158 59.018 0.129 0.000 2.310 38 C CB 3.531 31.361 27.740 0.151 0.000 2.219 38 C HN -0.154 8.136 8.230 0.099 0.000 0.587 39 R N -0.934 119.575 120.500 0.014 0.000 2.240 39 R HA -0.018 4.499 4.340 0.295 0.000 0.203 39 R C 1.352 177.625 176.300 -0.045 0.000 1.011 39 R CA 1.676 57.760 56.100 -0.027 0.000 1.007 39 R CB -0.243 29.801 30.300 -0.426 0.000 0.911 39 R HN 0.532 8.748 8.270 -0.091 0.000 0.468 40 F N -2.246 117.758 119.950 0.090 0.000 2.615 40 F HA -0.035 4.482 4.527 -0.017 0.000 0.297 40 F C 1.115 177.005 175.800 0.150 0.000 1.124 40 F CA 1.895 59.931 58.000 0.058 0.000 1.451 40 F CB -0.525 38.483 39.000 0.014 0.000 1.103 40 F HN -0.716 7.581 8.300 0.067 0.043 0.569 41 C N -0.736 118.775 119.300 0.353 0.000 2.524 41 C HA -0.014 4.596 4.460 0.249 0.000 0.284 41 C C 0.825 176.015 174.990 0.334 0.000 1.346 41 C CA 2.861 62.054 59.018 0.292 0.000 1.739 41 C CB -0.213 27.669 27.740 0.236 0.000 2.119 41 C HN -0.312 8.070 8.230 0.328 0.044 0.501 42 W N -0.520 120.916 121.300 0.226 0.000 2.611 42 W HA -0.329 4.448 4.660 0.194 0.000 0.251 42 W C 0.227 176.879 176.519 0.221 0.000 1.265 42 W CA 2.868 60.339 57.345 0.209 0.000 1.295 42 W CB -0.291 29.283 29.460 0.190 0.000 1.129 42 W HN -0.539 7.971 8.180 0.551 0.000 0.630 43 H N -1.853 117.226 119.070 0.016 0.000 2.548 43 H HA -0.035 4.216 4.556 -0.509 0.000 0.265 43 H C 0.696 175.948 175.328 -0.127 0.000 0.969 43 H CA 2.883 58.823 56.048 -0.181 0.000 1.155 43 H CB 0.378 30.150 29.762 0.016 0.000 1.394 43 H HN -0.581 7.931 8.280 0.485 0.059 0.570 44 R N -0.926 119.609 120.500 0.059 0.000 2.250 44 R HA 0.061 4.416 4.340 0.024 0.000 0.194 44 R C 1.694 177.997 176.300 0.004 0.000 0.927 44 R CA 1.437 57.563 56.100 0.043 0.000 1.052 44 R CB 1.036 31.395 30.300 0.098 0.000 1.055 44 R HN -0.282 7.879 8.270 0.121 0.182 0.537 45 I N 0.549 121.132 120.570 0.021 0.000 2.188 45 I HA -0.386 3.815 4.170 0.051 0.000 0.237 45 I C 1.231 177.322 176.117 -0.044 0.000 1.073 45 I CA 3.920 65.251 61.300 0.053 0.000 1.359 45 I CB 0.145 38.279 38.000 0.225 0.000 1.083 45 I HN -0.377 7.861 8.210 0.046 0.000 0.412 46 R N -2.710 117.702 120.500 -0.148 0.000 2.293 46 R HA -0.255 4.122 4.340 -0.113 -0.105 0.219 46 R C 0.580 176.750 176.300 -0.217 0.000 1.091 46 R CA 2.429 58.402 56.100 -0.211 0.000 1.004 46 R CB 0.104 30.153 30.300 -0.418 0.000 0.865 46 R HN -0.506 7.635 8.270 -0.215 0.000 0.469 47 T N -3.249 111.179 114.554 -0.210 0.000 3.252 47 T HA 0.019 4.283 4.350 -0.143 0.000 0.233 47 T C 0.564 175.220 174.700 -0.074 0.000 0.975 47 T CA 2.004 64.018 62.100 -0.143 0.000 1.318 47 T CB 0.434 69.219 68.868 -0.138 0.000 1.014 47 T HN -0.476 7.470 8.240 -0.210 0.168 0.418 48 D N 0.684 121.056 120.400 -0.047 0.000 2.117 48 D HA -0.088 4.540 4.640 -0.020 0.000 0.198 48 D C 0.393 176.681 176.300 -0.020 0.000 0.982 48 D CA 2.167 56.154 54.000 -0.021 0.000 0.828 48 D CB 1.027 41.827 40.800 -0.000 0.000 0.967 48 D HN -0.324 7.928 8.370 -0.046 0.090 0.464 49 E N -2.249 117.938 120.200 -0.021 0.000 4.111 49 E HA 0.055 4.397 4.350 -0.013 0.000 0.312 49 E C -0.406 176.168 176.600 -0.043 0.000 1.208 49 E CA -0.100 56.289 56.400 -0.019 0.000 1.785 49 E CB 1.324 31.026 29.700 0.004 0.000 1.660 49 E HN -0.467 7.802 8.360 -0.022 0.077 0.734 50 N N -3.657 115.009 118.700 -0.056 0.000 2.511 50 N HA -0.026 4.675 4.740 -0.065 0.000 0.190 50 N C -0.601 174.830 175.510 -0.131 0.000 1.037 50 N CA 0.599 53.601 53.050 -0.080 0.000 0.895 50 N CB 0.902 39.342 38.487 -0.078 0.000 1.149 50 N HN 0.042 8.393 8.380 -0.049 0.000 0.437 51 G N -0.701 107.969 108.800 -0.217 0.000 2.398 51 G HA2 -0.186 3.574 3.960 -0.334 0.000 0.221 51 G HA3 -0.186 3.569 3.960 -0.341 0.000 0.221 51 G C -2.200 172.050 174.900 -1.083 0.000 1.112 51 G CA -0.495 44.307 45.100 -0.496 0.000 0.823 51 G HN -0.101 8.081 8.290 -0.179 0.000 0.487 52 L N -1.403 119.409 121.223 -0.685 0.000 2.331 52 L HA 0.573 4.701 4.340 -0.543 -0.114 0.268 52 L C -1.031 175.762 176.870 -0.128 0.000 1.015 52 L CA -2.182 52.379 54.840 -0.467 0.000 0.807 52 L CB 3.391 45.352 42.059 -0.165 0.000 1.293 52 L HN -0.744 7.332 8.230 -0.360 -0.061 0.451 53 C N 2.593 121.980 119.300 0.146 0.000 2.415 53 C HA 0.296 5.151 4.460 0.658 0.000 0.369 53 C C -1.558 173.538 174.990 0.177 0.000 1.279 53 C CA -3.033 56.200 59.018 0.360 0.000 1.886 53 C CB 0.945 28.839 27.740 0.258 0.000 2.468 53 C HN 0.082 8.411 8.230 0.047 -0.071 0.553 54 P HA 0.066 4.529 4.420 0.071 0.000 0.253 54 P C -1.555 175.688 177.300 -0.095 0.000 1.260 54 P CA 0.718 63.877 63.100 0.099 0.000 0.800 54 P CB -0.046 31.780 31.700 0.210 0.000 1.162 55 A N -3.288 119.425 122.820 -0.178 0.000 1.975 55 A HA 0.142 4.203 4.320 -0.432 0.000 0.197 55 A C 0.617 178.090 177.584 -0.184 0.000 1.537 55 A CA 1.063 52.859 52.037 -0.402 0.000 0.972 55 A CB 0.647 19.144 19.000 -0.838 0.000 1.019 55 A HN -0.164 7.868 8.150 -0.025 0.104 0.488 56 C N -5.309 113.939 119.300 -0.086 0.000 3.403 56 C HA 0.388 4.809 4.460 -0.065 0.000 0.317 56 C C 0.463 175.441 174.990 -0.019 0.000 1.346 56 C CA -0.856 58.132 59.018 -0.049 0.000 1.743 56 C CB 1.151 28.870 27.740 -0.035 0.000 2.308 56 C HN -0.432 7.774 8.230 -0.041 0.000 0.675 57 R N -0.902 119.599 120.500 0.002 0.000 3.654 57 R HA -0.427 4.065 4.340 0.010 -0.146 0.302 57 R C -1.361 174.943 176.300 0.006 0.000 1.166 57 R CA 1.070 57.172 56.100 0.004 0.000 0.810 57 R CB -2.421 27.872 30.300 -0.012 0.000 1.323 57 R HN -0.001 8.183 8.270 0.014 0.095 0.478 58 K N -1.285 119.136 120.400 0.035 0.000 2.123 58 K HA 0.419 4.745 4.320 0.010 0.000 0.248 58 K C -2.182 174.441 176.600 0.039 0.000 0.969 58 K CA -3.109 53.198 56.287 0.033 0.000 0.882 58 K CB 1.459 33.985 32.500 0.043 0.000 1.080 58 K HN -0.668 7.620 8.250 0.064 0.000 0.441 59 P HA 0.183 4.511 4.420 -0.154 0.000 0.281 59 P C -0.713 176.665 177.300 0.130 0.000 1.286 59 P CA -0.696 62.392 63.100 -0.020 0.000 0.772 59 P CB 0.149 31.844 31.700 -0.008 0.000 0.862 60 Y N 5.131 125.485 120.300 0.090 0.000 3.012 60 Y HA -0.220 4.538 4.550 0.064 -0.169 0.348 60 Y C 0.659 176.598 175.900 0.066 0.000 1.280 60 Y CA -0.988 57.170 58.100 0.095 0.000 1.492 60 Y CB -1.703 36.878 38.460 0.203 0.000 1.315 60 Y HN -0.465 7.628 8.280 -0.312 0.000 0.651 61 P HA -0.034 4.445 4.420 0.099 0.000 0.245 61 P C -1.530 175.837 177.300 0.111 0.000 1.212 61 P CA 0.557 63.724 63.100 0.111 0.000 0.774 61 P CB 0.793 32.529 31.700 0.060 0.000 0.999 62 E N -0.288 120.023 120.200 0.185 0.000 2.191 62 E HA -0.066 4.363 4.350 0.132 0.000 0.278 62 E C -1.056 175.668 176.600 0.208 0.000 0.972 62 E CA -0.097 56.423 56.400 0.200 0.000 0.804 62 E CB 0.884 30.775 29.700 0.319 0.000 1.110 62 E HN -0.229 8.208 8.360 0.278 0.090 0.394 63 D N 4.373 124.865 120.400 0.154 0.000 10.739 63 D HA -0.168 4.537 4.640 0.109 0.000 0.334 63 D C -1.715 174.642 176.300 0.095 0.000 3.121 63 D CA 0.227 54.302 54.000 0.124 0.000 2.717 63 D CB 0.478 41.361 40.800 0.139 0.000 1.202 63 D HN 0.147 8.598 8.370 0.134 0.000 0.937 64 P HA -0.035 4.411 4.420 0.044 0.000 0.221 64 P C -1.041 176.295 177.300 0.059 0.000 1.155 64 P CA 0.426 63.558 63.100 0.054 0.000 0.812 64 P CB 0.500 32.219 31.700 0.033 0.000 0.801 65 A N -5.054 117.808 122.820 0.071 0.000 2.847 65 A HA -0.278 4.073 4.320 0.051 0.000 0.263 65 A C -0.609 177.010 177.584 0.058 0.000 1.391 65 A CA 1.143 53.212 52.037 0.053 0.000 0.866 65 A CB -1.089 17.928 19.000 0.028 0.000 1.057 65 A HN 0.059 8.260 8.150 0.086 0.000 0.673 66 V N -4.033 115.935 119.914 0.089 0.000 3.062 66 V HA 0.111 4.279 4.120 0.081 0.000 0.231 66 V C -1.140 175.070 176.094 0.193 0.000 1.632 66 V CA 0.898 63.257 62.300 0.098 0.000 1.115 66 V CB 0.370 32.229 31.823 0.060 0.000 1.041 66 V HN -0.293 7.921 8.190 0.107 0.041 0.443 67 Y N 0.657 120.963 120.300 0.011 0.000 2.758 67 Y HA -0.273 4.286 4.550 0.014 0.000 0.065 67 Y C -1.819 174.087 175.900 0.009 0.000 1.918 67 Y CA 0.257 58.364 58.100 0.011 0.000 1.209 67 Y CB -0.453 38.013 38.460 0.009 0.000 1.864 67 Y HN -0.468 7.887 8.280 0.124 0.000 0.294 68 K N 7.905 128.206 120.400 -0.164 0.000 2.323 68 K HA 0.487 4.833 4.320 0.045 0.000 0.259 68 K C -2.393 174.113 176.600 -0.156 0.000 0.947 68 K CA -3.003 53.243 56.287 -0.068 0.000 0.819 68 K CB 1.325 33.800 32.500 -0.042 0.000 1.109 68 K HN -0.130 7.951 8.250 -0.280 0.000 0.429 69 P HA 0.152 4.514 4.420 -0.097 0.000 0.282 69 P C -1.188 176.092 177.300 -0.032 0.000 1.262 69 P CA -0.228 62.850 63.100 -0.036 0.000 0.773 69 P CB 0.570 32.304 31.700 0.057 0.000 0.879 70 L N 1.572 122.768 121.223 -0.045 0.000 2.434 70 L HA 0.210 4.540 4.340 -0.017 0.000 0.260 70 L C -0.421 176.437 176.870 -0.021 0.000 0.983 70 L CA -0.120 54.703 54.840 -0.029 0.000 0.820 70 L CB 2.650 44.686 42.059 -0.038 0.000 1.361 70 L HN 0.013 8.206 8.230 -0.062 0.000 0.410 71 S N 1.734 117.427 115.700 -0.011 0.000 2.652 71 S HA 0.202 4.668 4.470 -0.006 0.000 0.270 71 S C -0.978 173.617 174.600 -0.009 0.000 1.243 71 S CA -0.089 58.107 58.200 -0.007 0.000 0.999 71 S CB 0.679 63.877 63.200 -0.002 0.000 0.973 71 S HN 0.010 8.314 8.310 -0.009 0.000 0.544 72 Q N 0.391 120.187 119.800 -0.007 0.000 2.482 72 Q HA 0.106 4.441 4.340 -0.007 0.000 0.286 72 Q C -1.242 174.756 176.000 -0.004 0.000 1.007 72 Q CA -0.353 55.446 55.803 -0.007 0.000 0.801 72 Q CB 2.207 30.940 28.738 -0.009 0.000 1.455 72 Q HN -0.072 8.195 8.270 -0.004 0.000 0.398 73 E N -1.216 118.982 120.200 -0.003 0.000 3.333 73 E HA -0.339 4.010 4.350 -0.002 0.000 0.342 73 E C -0.540 176.059 176.600 -0.001 0.000 1.501 73 E CA 1.490 57.889 56.400 -0.002 0.000 1.770 73 E CB -0.367 29.332 29.700 -0.001 0.000 1.817 73 E HN 0.263 8.621 8.360 -0.004 0.000 0.485 74 E N 1.868 122.068 120.200 0.000 0.000 2.376 74 E HA 0.259 4.609 4.350 0.001 0.000 0.236 74 E C -1.145 175.456 176.600 0.002 0.000 0.962 74 E CA -0.219 56.181 56.400 0.001 0.000 0.768 74 E CB 0.004 29.705 29.700 0.001 0.000 1.236 74 E HN 0.170 8.531 8.360 0.001 0.000 0.431 75 L N 4.226 125.450 121.223 0.002 0.000 2.783 75 L HA 0.338 4.680 4.340 0.004 0.000 0.265 75 L C 0.275 177.148 176.870 0.004 0.000 1.398 75 L CA -0.314 54.528 54.840 0.004 0.000 0.802 75 L CB 0.148 42.210 42.059 0.004 0.000 1.126 75 L HN 0.268 8.499 8.230 0.002 0.000 0.529 76 Q N 0.574 120.377 119.800 0.004 0.000 1.917 76 Q HA -0.128 4.215 4.340 0.004 0.000 0.205 76 Q C 0.499 176.503 176.000 0.006 0.000 0.988 76 Q CA 1.952 57.758 55.803 0.005 0.000 0.851 76 Q CB 0.386 29.127 28.738 0.004 0.000 0.916 76 Q HN 0.074 8.346 8.270 0.004 0.000 0.424 77 R N -2.700 117.803 120.500 0.006 0.000 2.603 77 R HA 0.215 4.560 4.340 0.008 0.000 0.280 77 R C -1.557 174.746 176.300 0.006 0.000 1.185 77 R CA -0.436 55.668 56.100 0.007 0.000 1.039 77 R CB 0.421 30.725 30.300 0.006 0.000 1.247 77 R HN -0.331 7.942 8.270 0.005 0.000 0.413 78 I N 0.000 120.574 120.570 0.007 0.000 2.984 78 I HA 0.000 4.174 4.170 0.006 0.000 0.288 78 I CA 0.000 61.303 61.300 0.006 0.000 1.566 78 I CB 0.000 38.003 38.000 0.005 0.000 1.214 78 I HN 0.000 8.214 8.210 0.007 0.000 0.494