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 2kn8_1_A DATA FIRST_RESID 1 DATA SEQUENCE DQNHIEQPFY LMGRDKALAV EQFISRFNSG YIKASQELVS YTIKLSHDPI DATA SEQUENCE EYLLEQIQNL HRVTLAEG 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 D HA 0.000 4.645 4.640 0.009 0.000 0.175 1 D C 0.000 176.310 176.300 0.017 0.000 2.045 1 D CA 0.000 54.005 54.000 0.009 0.000 0.868 1 D CB 0.000 40.804 40.800 0.007 0.000 0.688 2 Q N 0.268 120.081 119.800 0.022 0.000 2.456 2 Q HA 0.121 4.481 4.340 0.034 0.000 0.284 2 Q C -0.939 175.092 176.000 0.051 0.000 1.061 2 Q CA -0.648 55.178 55.803 0.039 0.000 0.799 2 Q CB 2.415 31.185 28.738 0.053 0.000 1.445 2 Q HN -0.217 8.062 8.270 0.015 0.000 0.411 3 N N 0.248 118.984 118.700 0.059 0.000 2.430 3 N HA -0.306 4.462 4.740 0.047 0.000 0.186 3 N C -0.841 174.744 175.510 0.126 0.000 1.032 3 N CA 1.542 54.631 53.050 0.066 0.000 0.893 3 N CB 0.217 38.733 38.487 0.048 0.000 0.957 3 N HN 0.124 8.535 8.380 0.052 0.000 0.442 4 H N -2.737 116.332 119.070 -0.003 0.000 2.651 4 H HA 0.120 4.670 4.556 -0.011 0.000 0.353 4 H C -0.361 174.966 175.328 -0.003 0.000 1.178 4 H CA -0.948 55.097 56.048 -0.006 0.000 1.224 4 H CB 3.062 32.820 29.762 -0.006 0.000 1.702 4 H HN -0.640 7.679 8.280 0.172 0.064 0.550 5 I N 1.095 121.317 120.570 -0.581 0.000 3.646 5 I HA -0.073 3.987 4.170 -0.185 0.000 0.301 5 I C -0.692 175.223 176.117 -0.336 0.000 1.276 5 I CA -0.244 60.839 61.300 -0.361 0.000 1.254 5 I CB -0.259 37.545 38.000 -0.326 0.000 1.020 5 I HN 0.265 7.835 8.210 -1.066 0.000 0.473 6 E N -1.640 118.334 120.200 -0.377 0.000 9.212 6 E HA -0.310 4.075 4.350 0.058 0.000 0.454 6 E C -1.216 175.341 176.600 -0.073 0.000 1.405 6 E CA 1.450 57.796 56.400 -0.089 0.000 2.440 6 E CB 0.089 29.776 29.700 -0.023 0.000 1.035 6 E HN -0.169 7.768 8.360 -0.525 0.107 0.400 7 Q N -1.581 118.259 119.800 0.067 0.000 4.056 7 Q HA 0.268 4.676 4.340 0.113 0.000 0.163 7 Q C -1.974 174.151 176.000 0.208 0.000 0.865 7 Q CA -0.982 54.907 55.803 0.143 0.000 0.779 7 Q CB 1.153 29.993 28.738 0.170 0.000 1.500 7 Q HN 0.289 8.618 8.270 0.099 0.000 0.462 8 P HA -0.035 4.450 4.420 0.109 0.000 0.229 8 P C 0.138 177.536 177.300 0.164 0.000 1.160 8 P CA 1.439 64.622 63.100 0.138 0.000 0.777 8 P CB 0.162 31.928 31.700 0.109 0.000 0.814 9 F N -1.383 118.614 119.950 0.078 0.000 2.619 9 F HA -0.003 4.547 4.527 0.039 0.000 0.293 9 F C -0.291 175.564 175.800 0.092 0.000 1.119 9 F CA 1.335 59.375 58.000 0.066 0.000 1.445 9 F CB 0.274 39.309 39.000 0.059 0.000 1.119 9 F HN -0.293 8.173 8.300 0.358 0.049 0.573 10 Y N -0.754 119.662 120.300 0.193 0.000 2.352 10 Y HA -0.253 4.398 4.550 0.168 0.000 0.292 10 Y C 0.088 175.988 175.900 0.001 0.000 1.136 10 Y CA 1.997 60.167 58.100 0.116 0.000 1.227 10 Y CB 0.103 38.639 38.460 0.126 0.000 0.991 10 Y HN -0.365 8.092 8.280 0.459 0.099 0.545 11 L N -1.107 120.000 121.223 -0.193 0.000 2.084 11 L HA -0.291 3.776 4.340 -0.455 0.000 0.202 11 L C 1.506 178.208 176.870 -0.280 0.000 1.074 11 L CA 1.903 56.572 54.840 -0.285 0.000 0.757 11 L CB -0.523 41.485 42.059 -0.085 0.000 0.918 11 L HN -0.630 7.591 8.230 0.030 0.028 0.444 12 M N -2.221 117.223 119.600 -0.261 0.000 2.252 12 M HA -0.464 3.900 4.480 -0.193 0.000 0.257 12 M C 1.981 178.097 176.300 -0.307 0.000 1.077 12 M CA 3.421 58.551 55.300 -0.282 0.000 1.066 12 M CB -0.260 32.104 32.600 -0.393 0.000 1.380 12 M HN -0.507 7.653 8.290 -0.217 0.000 0.412 13 G N -4.535 104.048 108.800 -0.362 0.000 2.396 13 G HA2 -0.140 3.679 3.960 -0.237 0.000 0.214 13 G HA3 -0.140 3.668 3.960 -0.254 0.000 0.214 13 G C 0.342 175.110 174.900 -0.220 0.000 1.166 13 G CA 0.762 45.699 45.100 -0.272 0.000 0.793 13 G HN -0.562 7.436 8.290 -0.410 0.046 0.533 14 R N -0.600 119.730 120.500 -0.284 0.000 2.393 14 R HA 0.227 4.473 4.340 -0.156 0.000 0.244 14 R C 0.260 176.462 176.300 -0.163 0.000 0.920 14 R CA 0.232 56.202 56.100 -0.217 0.000 1.076 14 R CB 0.801 30.921 30.300 -0.299 0.000 1.119 14 R HN -0.237 7.706 8.270 -0.384 0.096 0.524 15 D N -0.038 120.266 120.400 -0.159 0.000 2.354 15 D HA 0.019 4.605 4.640 -0.089 0.000 0.209 15 D C 0.489 176.748 176.300 -0.067 0.000 1.015 15 D CA 1.400 55.338 54.000 -0.103 0.000 0.867 15 D CB 0.476 41.212 40.800 -0.107 0.000 0.933 15 D HN 0.268 8.340 8.370 -0.192 0.183 0.520 16 K N -0.086 120.270 120.400 -0.074 0.000 1.974 16 K HA -0.519 3.780 4.320 -0.035 0.000 0.231 16 K C 2.132 178.718 176.600 -0.022 0.000 1.035 16 K CA 3.808 60.069 56.287 -0.045 0.000 1.044 16 K CB -0.287 32.181 32.500 -0.053 0.000 0.738 16 K HN -0.306 7.835 8.250 -0.101 0.048 0.447 17 A N -1.515 121.289 122.820 -0.026 0.000 2.009 17 A HA -0.237 4.078 4.320 -0.008 0.000 0.222 17 A C 2.261 179.842 177.584 -0.005 0.000 1.175 17 A CA 2.632 54.660 52.037 -0.014 0.000 0.651 17 A CB -0.969 18.019 19.000 -0.020 0.000 0.815 17 A HN 0.263 8.392 8.150 -0.035 0.000 0.459 18 L N -3.556 117.658 121.223 -0.015 0.000 2.217 18 L HA -0.229 4.107 4.340 -0.007 0.000 0.211 18 L C 1.389 178.264 176.870 0.008 0.000 1.107 18 L CA 1.650 56.484 54.840 -0.010 0.000 0.783 18 L CB -0.020 42.022 42.059 -0.030 0.000 0.919 18 L HN -0.168 7.928 8.230 -0.029 0.117 0.442 19 A N -2.913 119.921 122.820 0.023 0.000 2.119 19 A HA -0.145 4.199 4.320 0.041 0.000 0.216 19 A C 1.316 178.998 177.584 0.163 0.000 1.152 19 A CA 2.329 54.410 52.037 0.075 0.000 0.708 19 A CB -0.534 18.517 19.000 0.084 0.000 0.805 19 A HN 0.600 8.507 8.150 0.009 0.248 0.460 20 V N -1.021 118.958 119.914 0.107 0.000 2.535 20 V HA -0.314 3.912 4.120 0.177 0.000 0.246 20 V C 1.423 177.584 176.094 0.112 0.000 1.045 20 V CA 3.578 65.949 62.300 0.118 0.000 1.058 20 V CB -0.104 31.745 31.823 0.043 0.000 0.689 20 V HN -0.600 7.458 8.190 0.059 0.168 0.461 21 E N -0.885 119.354 120.200 0.065 0.000 2.347 21 E HA -0.313 4.064 4.350 0.046 0.000 0.196 21 E C 2.199 178.827 176.600 0.048 0.000 1.008 21 E CA 2.649 59.076 56.400 0.046 0.000 0.852 21 E CB -0.307 29.405 29.700 0.020 0.000 0.783 21 E HN -0.644 7.744 8.360 0.048 0.000 0.505 22 Q N -0.274 119.550 119.800 0.041 0.000 2.123 22 Q HA -0.197 4.123 4.340 -0.032 0.000 0.196 22 Q C 2.368 178.348 176.000 -0.033 0.000 0.958 22 Q CA 3.038 58.821 55.803 -0.033 0.000 0.841 22 Q CB 0.079 28.752 28.738 -0.107 0.000 0.915 22 Q HN -0.483 7.670 8.270 0.061 0.154 0.455 23 F N -1.086 118.887 119.950 0.038 0.000 2.293 23 F HA -0.244 4.349 4.527 0.111 0.000 0.300 23 F C 2.209 178.070 175.800 0.100 0.000 1.086 23 F CA 3.851 61.894 58.000 0.071 0.000 1.375 23 F CB 0.162 39.171 39.000 0.016 0.000 1.045 23 F HN -0.754 7.696 8.300 0.249 0.000 0.516 24 I N -1.924 118.784 120.570 0.231 0.000 2.494 24 I HA -0.487 3.790 4.170 0.177 0.000 0.250 24 I C 1.119 177.328 176.117 0.152 0.000 1.112 24 I CA 2.835 64.233 61.300 0.164 0.000 1.438 24 I CB 0.126 38.177 38.000 0.085 0.000 1.111 24 I HN -0.567 7.732 8.210 0.197 0.029 0.431 25 S N -0.505 115.254 115.700 0.099 0.000 2.423 25 S HA -0.332 4.171 4.470 0.055 0.000 0.231 25 S C 1.847 176.488 174.600 0.068 0.000 1.014 25 S CA 2.799 61.036 58.200 0.062 0.000 0.965 25 S CB -0.191 63.026 63.200 0.027 0.000 0.785 25 S HN -0.307 7.949 8.310 0.086 0.105 0.495 26 R N -1.373 119.178 120.500 0.086 0.000 2.161 26 R HA -0.136 4.207 4.340 0.005 0.000 0.213 26 R C 1.444 177.793 176.300 0.081 0.000 1.055 26 R CA 1.661 57.791 56.100 0.050 0.000 0.996 26 R CB 0.044 30.350 30.300 0.011 0.000 0.901 26 R HN -0.522 7.783 8.270 0.102 0.026 0.456 27 F N -1.420 118.562 119.950 0.054 0.000 2.743 27 F HA -0.041 4.530 4.527 0.074 0.000 0.297 27 F C 0.510 176.364 175.800 0.089 0.000 1.131 27 F CA 1.486 59.534 58.000 0.080 0.000 1.426 27 F CB 0.648 39.712 39.000 0.106 0.000 1.116 27 F HN -0.775 7.619 8.300 0.374 0.131 0.583 28 N N 0.259 119.084 118.700 0.208 0.000 2.018 28 N HA -0.476 4.345 4.740 0.135 0.000 0.197 28 N C 2.417 178.008 175.510 0.136 0.000 1.071 28 N CA 3.354 56.486 53.050 0.137 0.000 0.887 28 N CB -0.820 37.708 38.487 0.069 0.000 1.077 28 N HN -0.450 7.891 8.380 0.188 0.151 0.469 29 S N 0.520 116.261 115.700 0.069 0.000 2.428 29 S HA -0.270 4.246 4.470 0.075 0.000 0.240 29 S C 2.309 176.933 174.600 0.040 0.000 1.036 29 S CA 3.201 61.433 58.200 0.053 0.000 1.009 29 S CB -0.841 62.365 63.200 0.010 0.000 0.803 29 S HN 0.488 8.826 8.310 0.047 0.000 0.486 30 G N 1.590 110.384 108.800 -0.011 0.000 2.422 30 G HA2 -0.260 3.616 3.960 -0.140 0.000 0.218 30 G HA3 -0.260 3.493 3.960 -0.354 -0.006 0.218 30 G C 0.190 175.101 174.900 0.019 0.000 1.140 30 G CA 1.238 46.260 45.100 -0.130 0.000 0.775 30 G HN 0.060 8.204 8.290 -0.008 0.141 0.545 31 Y N 1.843 122.173 120.300 0.050 0.000 2.651 31 Y HA -0.311 4.332 4.550 0.155 0.000 0.296 31 Y C 0.760 176.687 175.900 0.045 0.000 1.150 31 Y CA 1.982 60.144 58.100 0.103 0.000 1.348 31 Y CB -0.040 38.491 38.460 0.118 0.000 0.983 31 Y HN 0.349 8.666 8.280 0.313 0.151 0.555 32 I N -3.079 117.540 120.570 0.081 0.000 3.035 32 I HA -0.228 3.937 4.170 -0.008 0.000 0.271 32 I C 0.627 176.703 176.117 -0.069 0.000 1.190 32 I CA 1.728 63.035 61.300 0.011 0.000 1.472 32 I CB 0.387 38.433 38.000 0.077 0.000 1.116 32 I HN -0.547 7.533 8.210 0.124 0.204 0.443 33 K N -0.789 119.571 120.400 -0.067 0.000 2.400 33 K HA -0.081 4.206 4.320 -0.056 0.000 0.194 33 K C 0.689 177.237 176.600 -0.087 0.000 1.033 33 K CA 1.602 57.847 56.287 -0.070 0.000 1.021 33 K CB 0.225 32.684 32.500 -0.068 0.000 0.808 33 K HN -0.475 7.637 8.250 -0.052 0.106 0.505 34 A N -2.783 119.963 122.820 -0.123 0.000 2.197 34 A HA 0.304 4.781 4.320 -0.070 -0.199 0.210 34 A C 0.742 178.216 177.584 -0.183 0.000 1.180 34 A CA 0.911 52.879 52.037 -0.114 0.000 0.846 34 A CB 0.086 19.049 19.000 -0.061 0.000 0.884 34 A HN -0.519 7.497 8.150 -0.146 0.046 0.487 35 S N -0.134 115.389 115.700 -0.294 0.000 2.381 35 S HA -0.548 3.676 4.470 -0.409 0.000 0.230 35 S C 1.727 176.247 174.600 -0.134 0.000 1.052 35 S CA 4.213 62.234 58.200 -0.298 0.000 1.068 35 S CB -0.244 62.798 63.200 -0.263 0.000 0.918 35 S HN -0.384 7.736 8.310 -0.317 0.000 0.448 36 Q N 0.122 119.868 119.800 -0.090 0.000 2.046 36 Q HA -0.294 4.028 4.340 -0.031 0.000 0.200 36 Q C 2.654 178.636 176.000 -0.030 0.000 0.975 36 Q CA 3.099 58.876 55.803 -0.044 0.000 0.836 36 Q CB -0.166 28.551 28.738 -0.035 0.000 0.896 36 Q HN 0.293 8.501 8.270 -0.099 0.003 0.428 37 E N 0.663 120.841 120.200 -0.035 0.000 2.265 37 E HA -0.327 4.025 4.350 0.003 0.000 0.196 37 E C 2.555 179.161 176.600 0.009 0.000 0.996 37 E CA 2.609 59.004 56.400 -0.009 0.000 0.832 37 E CB -0.422 29.271 29.700 -0.012 0.000 0.756 37 E HN 0.056 8.320 8.360 -0.051 0.065 0.491 38 L N -1.442 119.767 121.223 -0.024 0.000 2.201 38 L HA -0.284 4.052 4.340 -0.006 0.000 0.212 38 L C 1.548 178.459 176.870 0.068 0.000 1.105 38 L CA 3.016 57.854 54.840 -0.002 0.000 0.775 38 L CB 0.006 42.026 42.059 -0.066 0.000 0.913 38 L HN 0.424 8.463 8.230 -0.063 0.153 0.440 39 V N -2.251 117.688 119.914 0.041 0.000 2.719 39 V HA -0.336 3.843 4.120 0.098 0.000 0.252 39 V C 2.061 178.157 176.094 0.004 0.000 1.065 39 V CA 3.371 65.703 62.300 0.054 0.000 1.086 39 V CB -0.704 31.142 31.823 0.039 0.000 0.700 39 V HN -0.431 7.627 8.190 0.010 0.137 0.467 40 S N -1.807 113.899 115.700 0.010 0.000 2.461 40 S HA -0.235 4.189 4.470 -0.077 0.000 0.228 40 S C 0.998 175.585 174.600 -0.022 0.000 1.005 40 S CA 2.411 60.594 58.200 -0.028 0.000 0.942 40 S CB -0.682 62.517 63.200 -0.001 0.000 0.776 40 S HN -0.266 7.930 8.310 0.027 0.131 0.514 41 Y N 0.490 120.741 120.300 -0.082 0.000 2.475 41 Y HA -0.091 4.418 4.550 -0.068 0.000 0.289 41 Y C 0.299 176.145 175.900 -0.090 0.000 1.121 41 Y CA 2.337 60.395 58.100 -0.070 0.000 1.257 41 Y CB 0.562 39.000 38.460 -0.036 0.000 1.026 41 Y HN -0.663 7.602 8.280 0.188 0.128 0.555 42 T N 0.722 115.292 114.554 0.027 0.000 3.035 42 T HA -0.024 4.337 4.350 0.017 0.000 0.259 42 T C 1.190 175.574 174.700 -0.527 0.000 1.078 42 T CA 2.352 64.438 62.100 -0.024 0.000 1.132 42 T CB 0.073 69.091 68.868 0.251 0.000 0.900 42 T HN -0.620 7.648 8.240 0.094 0.029 0.480 43 I N 0.547 120.596 120.570 -0.868 0.000 2.399 43 I HA -0.385 2.346 4.170 -2.398 0.000 0.254 43 I C -0.160 175.662 176.117 -0.491 0.000 1.146 43 I CA 2.826 63.454 61.300 -1.120 0.000 1.412 43 I CB 0.180 37.871 38.000 -0.514 0.000 1.076 43 I HN -0.859 7.046 8.210 -0.508 0.000 0.432 44 K N -2.549 117.636 120.400 -0.358 0.000 2.498 44 K HA 0.056 4.273 4.320 -0.172 0.000 0.207 44 K C -1.425 175.038 176.600 -0.229 0.000 1.033 44 K CA -0.212 55.932 56.287 -0.237 0.000 1.138 44 K CB 0.262 32.622 32.500 -0.233 0.000 0.860 44 K HN -0.407 7.579 8.250 -0.393 0.028 0.490 45 L N 0.144 121.250 121.223 -0.195 0.000 2.639 45 L HA 0.253 4.514 4.340 -0.132 0.000 0.264 45 L C -1.732 175.133 176.870 -0.009 0.000 0.948 45 L CA 0.183 54.940 54.840 -0.137 0.000 0.912 45 L CB 1.471 43.376 42.059 -0.257 0.000 1.294 45 L HN 0.000 7.920 8.230 -0.193 0.195 0.412 46 S N 5.676 121.345 115.700 -0.052 0.000 3.641 46 S HA -0.302 4.073 4.470 -0.158 0.000 0.346 46 S C -1.018 173.572 174.600 -0.017 0.000 1.074 46 S CA 1.617 59.779 58.200 -0.063 0.000 1.026 46 S CB -0.547 62.648 63.200 -0.009 0.000 0.908 46 S HN 0.580 8.829 8.310 -0.102 0.000 0.479 47 H N -1.856 117.128 119.070 -0.144 0.000 2.581 47 H HA 0.139 4.651 4.556 -0.073 0.000 0.275 47 H C -1.060 174.205 175.328 -0.106 0.000 1.126 47 H CA -0.456 55.533 56.048 -0.098 0.000 1.097 47 H CB 0.584 30.299 29.762 -0.078 0.000 1.626 47 H HN -0.095 8.186 8.280 0.019 0.010 0.565 48 D N -0.353 119.969 120.400 -0.129 0.000 2.957 48 D HA 0.350 4.973 4.640 -0.027 0.000 0.352 48 D C -1.310 174.916 176.300 -0.123 0.000 1.352 48 D CA -2.412 51.516 54.000 -0.119 0.000 0.831 48 D CB 0.001 40.694 40.800 -0.178 0.000 1.147 48 D HN -0.021 8.152 8.370 -0.207 0.072 0.467 49 P HA -0.045 4.372 4.420 -0.004 0.000 0.218 49 P C 0.967 178.300 177.300 0.056 0.000 1.152 49 P CA 1.651 64.739 63.100 -0.021 0.000 0.826 49 P CB 0.247 31.912 31.700 -0.059 0.000 0.790 50 I N -2.266 118.325 120.570 0.034 0.000 2.252 50 I HA -0.298 3.895 4.170 0.038 0.000 0.245 50 I C 1.885 178.053 176.117 0.086 0.000 1.102 50 I CA 2.466 63.794 61.300 0.047 0.000 1.385 50 I CB -0.743 37.272 38.000 0.025 0.000 1.064 50 I HN 0.053 8.264 8.210 0.001 0.000 0.414 51 E N -0.964 119.313 120.200 0.128 0.000 2.285 51 E HA -0.237 4.168 4.350 0.092 0.000 0.194 51 E C 2.555 179.285 176.600 0.216 0.000 0.997 51 E CA 2.561 59.056 56.400 0.157 0.000 0.845 51 E CB -0.138 29.674 29.700 0.187 0.000 0.782 51 E HN 0.174 8.604 8.360 0.116 0.000 0.491 52 Y N -1.287 119.013 120.300 0.001 0.000 2.503 52 Y HA -0.089 4.463 4.550 0.004 0.000 0.278 52 Y C 1.806 177.708 175.900 0.003 0.000 1.111 52 Y CA 2.074 60.175 58.100 0.002 0.000 1.270 52 Y CB 0.286 38.747 38.460 0.002 0.000 1.063 52 Y HN -0.551 7.810 8.280 0.372 0.143 0.548 53 L N 0.442 121.752 121.223 0.145 0.000 2.027 53 L HA -0.331 4.055 4.340 0.076 0.000 0.206 53 L C 1.302 178.195 176.870 0.038 0.000 1.074 53 L CA 3.787 58.672 54.840 0.075 0.000 0.745 53 L CB 0.044 42.139 42.059 0.059 0.000 0.898 53 L HN 0.096 8.237 8.230 0.160 0.186 0.433 54 L N -3.156 118.085 121.223 0.031 0.000 2.217 54 L HA -0.315 4.032 4.340 0.011 0.000 0.211 54 L C 1.321 178.184 176.870 -0.012 0.000 1.107 54 L CA 2.921 57.767 54.840 0.009 0.000 0.783 54 L CB 0.061 42.125 42.059 0.009 0.000 0.919 54 L HN -0.726 7.531 8.230 0.045 0.000 0.442 55 E N -2.016 118.161 120.200 -0.038 0.000 2.285 55 E HA -0.316 3.993 4.350 -0.069 0.000 0.194 55 E C 1.795 178.351 176.600 -0.072 0.000 0.997 55 E CA 2.896 59.243 56.400 -0.088 0.000 0.845 55 E CB -0.173 29.408 29.700 -0.199 0.000 0.782 55 E HN -0.310 7.920 8.360 -0.026 0.115 0.491 56 Q N -0.542 119.232 119.800 -0.042 0.000 2.245 56 Q HA -0.166 4.154 4.340 -0.033 0.000 0.201 56 Q C 2.341 178.344 176.000 0.005 0.000 0.955 56 Q CA 2.796 58.589 55.803 -0.017 0.000 0.870 56 Q CB -0.078 28.669 28.738 0.014 0.000 0.945 56 Q HN -0.401 7.718 8.270 -0.024 0.136 0.461 57 I N -0.777 119.802 120.570 0.015 0.000 3.035 57 I HA -0.220 3.978 4.170 0.047 0.000 0.271 57 I C 1.402 177.552 176.117 0.055 0.000 1.190 57 I CA 1.325 62.648 61.300 0.040 0.000 1.472 57 I CB 0.402 38.424 38.000 0.036 0.000 1.116 57 I HN -0.679 7.511 8.210 0.008 0.025 0.443 58 Q N -0.929 118.884 119.800 0.022 0.000 2.311 58 Q HA -0.273 4.081 4.340 0.024 0.000 0.203 58 Q C 1.871 177.890 176.000 0.032 0.000 0.954 58 Q CA 3.198 59.013 55.803 0.019 0.000 0.885 58 Q CB 0.049 28.780 28.738 -0.012 0.000 0.963 58 Q HN -0.310 7.962 8.270 0.004 0.000 0.471 59 N N 0.244 118.952 118.700 0.013 0.000 2.333 59 N HA -0.123 4.621 4.740 0.006 0.000 0.178 59 N C 1.546 177.070 175.510 0.022 0.000 1.018 59 N CA 2.497 55.550 53.050 0.006 0.000 0.882 59 N CB 0.210 38.683 38.487 -0.024 0.000 0.984 59 N HN -0.605 7.748 8.380 0.001 0.027 0.434 60 L N -0.889 120.351 121.223 0.028 0.000 2.141 60 L HA -0.358 3.978 4.340 -0.007 0.000 0.209 60 L C 1.544 178.416 176.870 0.004 0.000 1.094 60 L CA 3.174 58.019 54.840 0.009 0.000 0.763 60 L CB 0.236 42.298 42.059 0.007 0.000 0.908 60 L HN -0.715 7.533 8.230 0.029 0.000 0.437 61 H N -2.924 116.138 119.070 -0.012 0.000 2.482 61 H HA -0.127 4.424 4.556 -0.008 0.000 0.286 61 H C 1.386 176.707 175.328 -0.011 0.000 1.017 61 H CA 2.733 58.775 56.048 -0.010 0.000 1.322 61 H CB 0.387 30.143 29.762 -0.010 0.000 1.426 61 H HN -0.699 7.662 8.280 0.171 0.022 0.546 62 R N -2.155 118.416 120.500 0.118 0.000 2.173 62 R HA -0.133 4.252 4.340 0.075 0.000 0.208 62 R C 1.895 178.210 176.300 0.026 0.000 1.035 62 R CA 2.146 58.283 56.100 0.063 0.000 1.004 62 R CB 0.761 31.084 30.300 0.040 0.000 0.917 62 R HN -0.447 7.759 8.270 0.108 0.129 0.462 63 V N 0.040 119.961 119.914 0.012 0.000 3.041 63 V HA -0.222 3.896 4.120 -0.002 0.000 0.260 63 V C 0.803 176.889 176.094 -0.014 0.000 1.105 63 V CA 2.697 64.995 62.300 -0.004 0.000 1.125 63 V CB 0.045 31.863 31.823 -0.009 0.000 0.730 63 V HN 0.243 8.444 8.190 0.018 0.000 0.479 64 T N 0.988 115.527 114.554 -0.026 0.000 3.085 64 T HA -0.201 4.124 4.350 -0.041 0.000 0.263 64 T C 0.401 175.087 174.700 -0.023 0.000 1.127 64 T CA 2.937 65.012 62.100 -0.042 0.000 1.103 64 T CB -0.027 68.786 68.868 -0.092 0.000 0.921 64 T HN -0.300 7.882 8.240 -0.022 0.045 0.510 65 L N -1.075 120.144 121.223 -0.006 0.000 2.307 65 L HA -0.005 4.334 4.340 -0.001 0.000 0.211 65 L C -1.105 175.763 176.870 -0.002 0.000 1.099 65 L CA -0.090 54.751 54.840 0.001 0.000 0.816 65 L CB 0.720 42.787 42.059 0.013 0.000 0.952 65 L HN -0.783 7.387 8.230 -0.000 0.059 0.455 66 A N -0.834 121.984 122.820 -0.003 0.000 1.658 66 A HA -0.269 4.048 4.320 -0.004 0.000 0.220 66 A C -0.315 177.268 177.584 -0.002 0.000 1.266 66 A CA 0.900 52.935 52.037 -0.004 0.000 0.697 66 A CB -1.241 17.755 19.000 -0.006 0.000 1.180 66 A HN -0.642 7.506 8.150 -0.004 0.000 0.226 67 E N 1.044 121.243 120.200 -0.001 0.000 3.191 67 E HA 0.071 4.421 4.350 -0.001 0.000 0.192 67 E C -0.660 175.939 176.600 -0.001 0.000 0.972 67 E CA -0.827 55.573 56.400 -0.000 0.000 1.266 67 E CB 0.523 30.224 29.700 0.001 0.000 1.076 67 E HN 0.167 8.527 8.360 -0.001 0.000 0.462 68 G N 0.000 108.799 108.800 -0.002 0.000 0.000 68 G HA2 0.000 nan 3.960 nan 0.000 0.000 68 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 68 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 68 G HN 0.000 8.289 8.290 -0.002 0.000 0.000