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 2l0f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 4.450 4.480 -0.050 0.000 0.000 1 M C 0.000 176.250 176.300 -0.083 0.000 0.000 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.000 1 M CB 0.000 32.552 32.600 -0.081 0.000 0.000 2 Q N 0.484 120.209 119.800 -0.125 0.000 2.433 2 Q HA 1.108 5.525 4.340 -0.130 -0.155 0.279 2 Q C -1.861 173.910 176.000 -0.381 0.000 1.105 2 Q CA -1.431 54.269 55.803 -0.170 0.000 0.815 2 Q CB 4.377 33.072 28.738 -0.072 0.000 1.403 2 Q HN 0.179 8.369 8.270 -0.134 0.000 0.435 3 I N -7.509 112.815 120.570 -0.409 0.000 2.969 3 I HA 0.663 4.272 4.170 -1.091 -0.093 0.307 3 I C -2.382 173.491 176.117 -0.406 0.000 1.149 3 I CA -1.791 59.140 61.300 -0.614 0.000 1.008 3 I CB 4.454 42.251 38.000 -0.339 0.000 1.232 3 I HN 0.891 8.962 8.210 -0.231 0.000 0.435 4 F N 0.270 120.209 119.950 -0.017 0.000 2.311 4 F HA 0.385 5.013 4.527 -0.011 -0.107 0.371 4 F C -0.446 175.341 175.800 -0.021 0.000 1.083 4 F CA -2.859 55.133 58.000 -0.015 0.000 1.113 4 F CB -0.432 38.560 39.000 -0.013 0.000 1.349 4 F HN 0.928 8.771 8.300 -0.576 0.111 0.470 5 V N 5.180 125.168 119.914 0.124 0.000 2.356 5 V HA -0.099 4.197 4.120 0.053 -0.144 0.258 5 V C -0.892 175.255 176.094 0.088 0.000 1.065 5 V CA -0.318 62.027 62.300 0.075 0.000 0.935 5 V CB 0.031 31.884 31.823 0.051 0.000 1.061 5 V HN 1.110 9.278 8.190 0.127 0.098 0.484 6 K N 9.710 130.151 120.400 0.069 0.000 2.383 6 K HA -0.021 4.349 4.320 0.084 0.000 0.286 6 K C -0.096 176.599 176.600 0.157 0.000 1.051 6 K CA -0.375 55.970 56.287 0.096 0.000 0.974 6 K CB 0.690 33.226 32.500 0.060 0.000 0.968 6 K HN 0.631 8.792 8.250 0.009 0.095 0.475 7 T N 1.982 116.604 114.554 0.113 0.000 2.802 7 T HA -0.006 4.408 4.350 0.107 0.000 0.305 7 T C 0.975 175.742 174.700 0.113 0.000 1.053 7 T CA -0.496 61.665 62.100 0.101 0.000 1.058 7 T CB 0.991 69.895 68.868 0.060 0.000 0.988 7 T HN 0.363 8.534 8.240 0.085 0.120 0.539 8 L N -0.408 120.856 121.223 0.068 0.000 2.353 8 L HA -0.205 4.139 4.340 0.007 0.000 0.220 8 L C 1.413 178.296 176.870 0.022 0.000 1.133 8 L CA 2.394 57.247 54.840 0.021 0.000 0.798 8 L CB -0.166 41.885 42.059 -0.014 0.000 0.922 8 L HN 0.648 8.912 8.230 0.056 0.000 0.445 9 T N -4.295 110.277 114.554 0.029 0.000 2.857 9 T HA -0.163 4.196 4.350 0.014 0.000 0.266 9 T C 1.339 176.057 174.700 0.030 0.000 1.048 9 T CA 0.435 62.549 62.100 0.023 0.000 1.139 9 T CB 0.300 69.180 68.868 0.020 0.000 0.874 9 T HN -0.355 7.887 8.240 0.035 0.019 0.455 10 G N 0.893 109.722 108.800 0.047 0.000 2.141 10 G HA2 -0.246 3.855 3.960 0.077 0.000 0.164 10 G HA3 -0.246 3.739 3.960 0.042 0.000 0.164 10 G C -0.961 173.962 174.900 0.038 0.000 1.009 10 G CA -0.244 44.887 45.100 0.052 0.000 0.677 10 G HN -0.589 7.601 8.290 0.056 0.133 0.508 11 K N 2.077 122.500 120.400 0.038 0.000 2.273 11 K HA 0.116 4.449 4.320 0.021 0.000 0.287 11 K C -0.705 175.920 176.600 0.041 0.000 1.089 11 K CA -1.401 54.904 56.287 0.031 0.000 0.909 11 K CB 0.105 32.621 32.500 0.027 0.000 1.123 11 K HN 0.081 8.358 8.250 0.045 0.000 0.473 12 T N 8.703 123.277 114.554 0.034 0.000 2.738 12 T HA -0.062 4.527 4.350 0.070 -0.198 0.293 12 T C -0.589 174.147 174.700 0.061 0.000 0.913 12 T CA 0.600 62.730 62.100 0.050 0.000 1.103 12 T CB -0.038 68.843 68.868 0.020 0.000 0.880 12 T HN 0.327 8.577 8.240 0.017 0.000 0.526 13 I N 8.590 129.205 120.570 0.075 0.000 2.301 13 I HA 0.204 4.411 4.170 0.062 0.000 0.292 13 I C -1.733 174.450 176.117 0.110 0.000 1.046 13 I CA -1.440 59.904 61.300 0.073 0.000 1.282 13 I CB 1.106 39.137 38.000 0.052 0.000 1.409 13 I HN 0.843 8.999 8.210 0.081 0.103 0.484 14 T N 11.589 126.224 114.554 0.134 0.000 2.889 14 T HA 0.567 5.266 4.350 0.234 -0.209 0.291 14 T C -0.835 173.916 174.700 0.086 0.000 0.995 14 T CA 0.627 62.839 62.100 0.188 0.000 1.092 14 T CB 0.632 69.668 68.868 0.279 0.000 0.954 14 T HN 0.252 8.554 8.240 0.103 0.000 0.506 15 L N -0.999 120.246 121.223 0.036 0.000 2.415 15 L HA 0.710 5.060 4.340 0.017 0.000 0.256 15 L C -2.161 174.692 176.870 -0.029 0.000 1.010 15 L CA -1.670 53.172 54.840 0.004 0.000 0.826 15 L CB 3.921 45.978 42.059 -0.004 0.000 1.405 15 L HN 0.556 8.792 8.230 0.010 0.000 0.410 16 E N 0.096 120.282 120.200 -0.023 0.000 2.166 16 E HA 0.821 5.296 4.350 -0.055 -0.158 0.275 16 E C -0.432 176.144 176.600 -0.040 0.000 0.941 16 E CA -0.822 55.557 56.400 -0.035 0.000 0.784 16 E CB 1.541 31.230 29.700 -0.019 0.000 1.115 16 E HN 0.201 8.554 8.360 -0.011 0.000 0.399 17 V N 0.009 119.889 119.914 -0.055 0.000 3.069 17 V HA 0.479 4.690 4.120 -0.042 -0.116 0.312 17 V C -1.955 174.106 176.094 -0.056 0.000 1.369 17 V CA -2.984 59.282 62.300 -0.056 0.000 1.047 17 V CB 3.585 35.365 31.823 -0.073 0.000 1.098 17 V HN 0.733 8.773 8.190 -0.067 0.110 0.473 18 E N -2.466 117.700 120.200 -0.056 0.000 2.383 18 E HA 0.526 4.846 4.350 -0.050 0.000 0.275 18 E C -1.948 174.617 176.600 -0.058 0.000 0.918 18 E CA -2.813 53.557 56.400 -0.050 0.000 0.764 18 E CB 2.457 32.135 29.700 -0.037 0.000 1.252 18 E HN 0.234 8.560 8.360 -0.056 0.000 0.449 19 P HA -0.048 4.325 4.420 -0.077 0.000 0.221 19 P C -0.159 177.109 177.300 -0.053 0.000 1.145 19 P CA 1.909 64.972 63.100 -0.062 0.000 0.795 19 P CB 0.492 32.159 31.700 -0.054 0.000 0.775 20 S N -5.474 110.199 115.700 -0.044 0.000 2.597 20 S HA -0.008 4.437 4.470 -0.042 0.000 0.224 20 S C -0.937 173.643 174.600 -0.032 0.000 0.955 20 S CA -0.499 57.678 58.200 -0.038 0.000 0.933 20 S CB -0.151 63.029 63.200 -0.033 0.000 0.788 20 S HN -0.274 7.962 8.310 -0.042 0.049 0.488 21 D N 3.579 123.958 120.400 -0.034 0.000 2.417 21 D HA 0.019 4.645 4.640 -0.023 0.000 0.250 21 D C -0.754 175.536 176.300 -0.017 0.000 1.166 21 D CA 1.067 55.051 54.000 -0.027 0.000 0.881 21 D CB 0.694 41.473 40.800 -0.035 0.000 1.164 21 D HN -0.456 7.710 8.370 -0.043 0.178 0.467 22 T N 1.134 115.683 114.554 -0.008 0.000 2.898 22 T HA 0.202 4.736 4.350 0.013 -0.177 0.301 22 T C 1.545 176.254 174.700 0.015 0.000 1.049 22 T CA -0.774 61.331 62.100 0.007 0.000 1.095 22 T CB 0.926 69.798 68.868 0.007 0.000 0.976 22 T HN 0.097 8.330 8.240 -0.010 0.000 0.539 23 I N 2.965 123.559 120.570 0.041 0.000 2.194 23 I HA -0.505 3.676 4.170 0.019 0.000 0.246 23 I C 1.525 177.654 176.117 0.021 0.000 1.093 23 I CA 1.819 63.141 61.300 0.037 0.000 1.355 23 I CB -2.074 35.969 38.000 0.071 0.000 1.046 23 I HN 0.849 8.985 8.210 0.066 0.113 0.413 24 E N -0.401 119.812 120.200 0.022 0.000 2.070 24 E HA -0.454 4.062 4.350 0.015 -0.156 0.197 24 E C 2.137 178.742 176.600 0.007 0.000 1.004 24 E CA 3.493 59.901 56.400 0.014 0.000 0.805 24 E CB -0.259 29.449 29.700 0.013 0.000 0.744 24 E HN 0.015 8.317 8.360 0.028 0.075 0.451 25 N N -1.456 117.246 118.700 0.004 0.000 2.216 25 N HA -0.209 4.530 4.740 -0.000 0.000 0.183 25 N C 2.210 177.717 175.510 -0.004 0.000 1.017 25 N CA 2.887 55.936 53.050 -0.001 0.000 0.861 25 N CB -0.043 38.441 38.487 -0.005 0.000 0.986 25 N HN -0.746 7.637 8.380 0.005 0.000 0.428 26 V N 2.109 122.019 119.914 -0.006 0.000 2.261 26 V HA -0.563 3.547 4.120 -0.016 0.000 0.246 26 V C 1.997 178.088 176.094 -0.005 0.000 1.047 26 V CA 4.897 67.190 62.300 -0.012 0.000 1.015 26 V CB -0.150 31.661 31.823 -0.020 0.000 0.642 26 V HN 0.206 8.320 8.190 -0.003 0.073 0.446 27 K N -0.420 119.981 120.400 0.001 0.000 2.103 27 K HA -0.330 4.143 4.320 0.006 -0.149 0.207 27 K C 2.424 179.027 176.600 0.005 0.000 1.048 27 K CA 3.460 59.750 56.287 0.005 0.000 0.930 27 K CB -0.366 32.139 32.500 0.008 0.000 0.716 27 K HN 0.351 8.497 8.250 0.002 0.106 0.444 28 A N -0.603 122.219 122.820 0.004 0.000 1.933 28 A HA -0.312 4.011 4.320 0.005 0.000 0.218 28 A C 1.792 179.377 177.584 0.003 0.000 1.175 28 A CA 3.201 55.240 52.037 0.003 0.000 0.628 28 A CB -0.672 18.330 19.000 0.002 0.000 0.814 28 A HN -0.159 7.899 8.150 0.003 0.093 0.444 29 K N -2.140 118.261 120.400 0.001 0.000 2.097 29 K HA -0.316 4.005 4.320 0.002 0.000 0.205 29 K C 2.341 178.944 176.600 0.006 0.000 1.050 29 K CA 3.218 59.506 56.287 0.001 0.000 0.938 29 K CB -0.172 32.326 32.500 -0.004 0.000 0.718 29 K HN -0.567 7.591 8.250 -0.001 0.092 0.442 30 I N -0.151 120.423 120.570 0.007 0.000 2.252 30 I HA -0.355 3.825 4.170 0.015 0.000 0.245 30 I C 1.498 177.623 176.117 0.013 0.000 1.102 30 I CA 0.912 62.219 61.300 0.012 0.000 1.385 30 I CB -1.654 36.355 38.000 0.015 0.000 1.064 30 I HN 0.227 8.360 8.210 0.004 0.080 0.414 31 Q N 0.865 120.671 119.800 0.010 0.000 2.135 31 Q HA -0.409 4.093 4.340 0.010 -0.156 0.204 31 Q C 2.282 178.287 176.000 0.009 0.000 0.981 31 Q CA 3.787 59.596 55.803 0.009 0.000 0.856 31 Q CB -0.380 28.363 28.738 0.008 0.000 0.902 31 Q HN 0.260 8.535 8.270 0.009 0.000 0.425 32 D N -2.398 118.007 120.400 0.008 0.000 2.219 32 D HA -0.200 4.444 4.640 0.007 0.000 0.205 32 D C 1.534 177.840 176.300 0.010 0.000 0.970 32 D CA 2.596 56.601 54.000 0.008 0.000 0.851 32 D CB 0.069 40.872 40.800 0.006 0.000 0.943 32 D HN -0.433 7.819 8.370 0.007 0.123 0.488 33 K N -2.947 117.460 120.400 0.012 0.000 2.202 33 K HA 0.046 4.374 4.320 0.015 0.000 0.201 33 K C 1.404 178.013 176.600 0.016 0.000 1.051 33 K CA 1.556 57.852 56.287 0.015 0.000 0.977 33 K CB 1.207 33.719 32.500 0.019 0.000 0.792 33 K HN -0.675 7.460 8.250 0.012 0.123 0.469 34 E N -4.913 115.296 120.200 0.016 0.000 2.364 34 E HA 0.099 4.460 4.350 0.017 0.000 0.203 34 E C 0.652 177.259 176.600 0.013 0.000 0.888 34 E CA -0.410 56.000 56.400 0.016 0.000 0.989 34 E CB 1.829 31.540 29.700 0.019 0.000 0.985 34 E HN 0.232 8.489 8.360 0.015 0.113 0.499 35 G N 0.113 108.919 108.800 0.011 0.000 2.130 35 G HA2 -0.391 3.682 3.960 0.008 0.000 0.216 35 G HA3 -0.391 3.574 3.960 0.009 0.000 0.216 35 G C -0.947 173.958 174.900 0.009 0.000 0.999 35 G CA 0.347 45.452 45.100 0.009 0.000 0.686 35 G HN -0.357 7.829 8.290 0.012 0.111 0.515 36 I N 0.704 121.280 120.570 0.010 0.000 2.378 36 I HA 0.233 4.407 4.170 0.008 0.000 0.291 36 I C -2.058 174.064 176.117 0.009 0.000 0.992 36 I CA -3.797 57.508 61.300 0.009 0.000 1.154 36 I CB 1.939 39.945 38.000 0.011 0.000 1.315 36 I HN -0.602 7.615 8.210 0.011 0.000 0.448 37 P HA 0.086 4.510 4.420 0.007 0.000 0.267 37 P C -0.958 176.347 177.300 0.008 0.000 1.200 37 P CA -1.359 61.745 63.100 0.007 0.000 0.772 37 P CB -0.727 30.977 31.700 0.006 0.000 0.855 38 P HA -0.217 4.209 4.420 0.009 0.000 0.218 38 P C 1.171 178.476 177.300 0.009 0.000 1.149 38 P CA 2.721 65.826 63.100 0.009 0.000 0.817 38 P CB 0.297 32.002 31.700 0.008 0.000 0.785 39 D N -3.316 117.089 120.400 0.009 0.000 2.309 39 D HA -0.216 4.430 4.640 0.010 0.000 0.212 39 D C 0.845 177.150 176.300 0.008 0.000 0.968 39 D CA 2.855 56.860 54.000 0.009 0.000 0.882 39 D CB -0.461 40.343 40.800 0.008 0.000 0.918 39 D HN 0.439 8.802 8.370 0.008 0.011 0.503 40 Q N -3.166 116.638 119.800 0.008 0.000 2.246 40 Q HA 0.105 4.449 4.340 0.006 0.000 0.222 40 Q C -0.527 175.477 176.000 0.008 0.000 0.851 40 Q CA -0.559 55.248 55.803 0.007 0.000 0.945 40 Q CB 1.411 30.153 28.738 0.006 0.000 1.122 40 Q HN -0.419 7.674 8.270 0.008 0.182 0.508 41 Q N 0.574 120.379 119.800 0.009 0.000 2.354 41 Q HA -0.055 4.392 4.340 0.011 -0.101 0.244 41 Q C -1.008 174.998 176.000 0.009 0.000 0.969 41 Q CA 1.171 56.981 55.803 0.011 0.000 0.885 41 Q CB 1.334 30.080 28.738 0.013 0.000 1.241 41 Q HN -0.621 7.534 8.270 0.009 0.121 0.461 42 R N 2.464 122.969 120.500 0.009 0.000 2.407 42 R HA 0.295 4.637 4.340 0.004 0.000 0.298 42 R C -2.277 174.029 176.300 0.010 0.000 1.166 42 R CA -1.324 54.780 56.100 0.006 0.000 1.006 42 R CB 1.543 31.844 30.300 0.002 0.000 1.145 42 R HN 0.721 8.906 8.270 0.011 0.092 0.538 43 L N 5.910 127.136 121.223 0.005 0.000 2.305 43 L HA 0.412 4.925 4.340 0.037 -0.151 0.281 43 L C -1.383 175.491 176.870 0.008 0.000 1.085 43 L CA -0.300 54.547 54.840 0.012 0.000 0.813 43 L CB 2.113 44.168 42.059 -0.007 0.000 1.157 43 L HN 0.491 8.719 8.230 -0.003 0.000 0.436 44 I N 3.428 124.037 120.570 0.064 0.000 2.740 44 I HA 0.729 5.110 4.170 0.024 -0.197 0.303 44 I C -2.134 174.097 176.117 0.189 0.000 1.044 44 I CA -1.720 59.632 61.300 0.086 0.000 1.064 44 I CB 3.699 41.747 38.000 0.081 0.000 1.249 44 I HN 0.740 9.013 8.210 0.105 0.000 0.433 45 F N 4.938 124.861 119.950 -0.044 0.000 2.653 45 F HA 0.433 4.943 4.527 -0.029 0.000 0.327 45 F C -1.672 174.122 175.800 -0.010 0.000 1.195 45 F CA -1.264 56.709 58.000 -0.045 0.000 0.993 45 F CB 3.058 41.987 39.000 -0.118 0.000 1.259 45 F HN 0.889 9.137 8.300 0.108 0.116 0.478 46 A N 8.264 130.768 122.820 -0.526 0.000 2.798 46 A HA -0.422 3.710 4.320 -0.312 0.000 0.282 46 A C 0.073 177.528 177.584 -0.214 0.000 1.464 46 A CA 1.227 52.973 52.037 -0.485 0.000 0.844 46 A CB -1.919 16.543 19.000 -0.897 0.000 1.006 46 A HN 1.071 9.029 8.150 -0.320 0.000 0.577 47 G N -6.104 102.644 108.800 -0.087 0.000 2.217 47 G HA2 -0.447 3.498 3.960 -0.024 0.000 0.246 47 G HA3 -0.447 3.481 3.960 -0.053 0.000 0.246 47 G C -0.536 174.343 174.900 -0.036 0.000 0.990 47 G CA -0.199 44.873 45.100 -0.046 0.000 0.627 47 G HN 0.227 8.461 8.290 -0.027 0.039 0.522 48 K N 3.499 123.873 120.400 -0.044 0.000 2.312 48 K HA 0.071 4.387 4.320 -0.006 0.000 0.287 48 K C -0.836 175.733 176.600 -0.051 0.000 1.062 48 K CA -1.539 54.734 56.287 -0.023 0.000 0.934 48 K CB 0.460 32.968 32.500 0.014 0.000 1.027 48 K HN -0.065 7.949 8.250 -0.085 0.185 0.478 49 Q N 5.984 125.756 119.800 -0.046 0.000 2.304 49 Q HA 0.192 4.686 4.340 -0.054 -0.186 0.260 49 Q C -0.568 175.347 176.000 -0.141 0.000 0.965 49 Q CA 0.471 56.237 55.803 -0.061 0.000 0.898 49 Q CB 0.732 29.458 28.738 -0.020 0.000 1.196 49 Q HN 0.369 8.627 8.270 -0.021 0.000 0.402 50 L N 3.302 124.392 121.223 -0.221 0.000 2.416 50 L HA 0.119 4.140 4.340 -0.532 0.000 0.262 50 L C 0.002 176.859 176.870 -0.021 0.000 1.093 50 L CA -1.878 52.758 54.840 -0.339 0.000 0.801 50 L CB 0.325 42.091 42.059 -0.488 0.000 1.191 50 L HN 0.466 8.610 8.230 -0.142 0.000 0.459 51 E N -0.880 119.405 120.200 0.141 0.000 2.277 51 E HA 0.206 4.594 4.350 0.064 0.000 0.266 51 E C 0.050 176.717 176.600 0.112 0.000 0.901 51 E CA -1.644 54.824 56.400 0.113 0.000 0.782 51 E CB 2.046 31.813 29.700 0.113 0.000 1.228 51 E HN -0.157 8.410 8.360 0.345 0.000 0.424 52 D N 1.487 121.927 120.400 0.066 0.000 2.158 52 D HA -0.264 4.458 4.640 0.046 -0.055 0.197 52 D C 1.416 177.745 176.300 0.050 0.000 0.995 52 D CA 4.063 58.092 54.000 0.049 0.000 0.846 52 D CB -0.141 40.678 40.800 0.031 0.000 0.941 52 D HN 0.454 8.856 8.370 0.053 0.000 0.456 53 G N -3.895 104.935 108.800 0.049 0.000 3.026 53 G HA2 -0.113 3.860 3.960 0.021 0.000 0.208 53 G HA3 -0.113 3.862 3.960 0.025 0.000 0.208 53 G C -0.356 174.559 174.900 0.025 0.000 1.169 53 G CA 0.022 45.141 45.100 0.031 0.000 0.788 53 G HN 0.282 8.585 8.290 0.054 0.021 0.533 54 R N -1.316 119.219 120.500 0.059 0.000 2.943 54 R HA 0.564 4.875 4.340 -0.047 0.000 0.246 54 R C -1.645 174.683 176.300 0.046 0.000 1.201 54 R CA -2.803 53.312 56.100 0.025 0.000 1.056 54 R CB 2.154 32.497 30.300 0.072 0.000 1.243 54 R HN -0.358 7.878 8.270 0.098 0.093 0.498 55 T N -5.418 109.126 114.554 -0.017 0.000 2.887 55 T HA 0.719 5.253 4.350 0.027 -0.168 0.292 55 T C 1.068 175.790 174.700 0.036 0.000 1.087 55 T CA -2.345 59.755 62.100 0.000 0.000 1.009 55 T CB 3.185 72.026 68.868 -0.046 0.000 1.203 55 T HN -0.212 7.938 8.240 -0.151 0.000 0.518 56 L N -0.525 120.700 121.223 0.005 0.000 2.042 56 L HA -0.409 3.937 4.340 0.010 0.000 0.210 56 L C 2.049 178.888 176.870 -0.051 0.000 1.076 56 L CA 3.798 58.618 54.840 -0.034 0.000 0.749 56 L CB -0.580 41.417 42.059 -0.103 0.000 0.893 56 L HN 0.176 8.395 8.230 -0.018 0.000 0.432 57 S N -0.997 114.663 115.700 -0.067 0.000 2.400 57 S HA -0.308 4.126 4.470 -0.060 0.000 0.232 57 S C 2.321 176.856 174.600 -0.109 0.000 1.025 57 S CA 3.317 61.474 58.200 -0.072 0.000 0.993 57 S CB -0.275 62.886 63.200 -0.065 0.000 0.808 57 S HN 0.442 8.615 8.310 -0.063 0.098 0.478 58 D N 1.438 121.720 120.400 -0.197 0.000 2.263 58 D HA -0.202 4.281 4.640 -0.263 0.000 0.208 58 D C 0.576 176.575 176.300 -0.502 0.000 0.971 58 D CA 2.301 56.071 54.000 -0.383 0.000 0.867 58 D CB 0.029 40.495 40.800 -0.556 0.000 0.929 58 D HN -0.384 7.738 8.370 -0.169 0.146 0.492 59 Y N -5.152 115.131 120.300 -0.028 0.000 2.507 59 Y HA 0.067 4.660 4.550 0.071 0.000 0.254 59 Y C -0.598 175.315 175.900 0.021 0.000 1.171 59 Y CA -0.745 57.364 58.100 0.014 0.000 1.238 59 Y CB 0.237 38.687 38.460 -0.017 0.000 1.148 59 Y HN -0.744 7.330 8.280 -0.106 0.142 0.525 60 N N -2.875 115.861 118.700 0.061 0.000 2.708 60 N HA -0.393 4.399 4.740 -0.002 -0.054 0.251 60 N C -0.793 174.718 175.510 0.002 0.000 1.123 60 N CA 1.504 54.578 53.050 0.040 0.000 0.739 60 N CB -0.656 37.877 38.487 0.077 0.000 1.113 60 N HN -0.205 7.946 8.380 -0.007 0.224 0.561 61 I N -0.057 120.426 120.570 -0.146 0.000 2.598 61 I HA -0.237 3.747 4.170 -0.309 0.000 0.284 61 I C -1.171 174.843 176.117 -0.171 0.000 1.140 61 I CA 1.413 62.517 61.300 -0.327 0.000 1.420 61 I CB -0.161 37.466 38.000 -0.621 0.000 1.387 61 I HN -0.120 7.885 8.210 -0.121 0.132 0.553 62 Q N 4.683 124.407 119.800 -0.127 0.000 3.105 62 Q HA 0.335 4.619 4.340 -0.093 0.000 0.280 62 Q C -0.690 175.232 176.000 -0.130 0.000 1.042 62 Q CA -1.965 53.781 55.803 -0.095 0.000 0.857 62 Q CB 3.636 32.347 28.738 -0.045 0.000 1.468 62 Q HN 0.041 8.248 8.270 -0.107 0.000 0.494 63 K N -0.062 120.272 120.400 -0.110 0.000 2.286 63 K HA -0.198 4.122 4.320 -0.196 -0.118 0.256 63 K C 0.365 176.861 176.600 -0.173 0.000 0.999 63 K CA 0.711 56.910 56.287 -0.146 0.000 0.908 63 K CB 0.380 32.828 32.500 -0.086 0.000 0.981 63 K HN 0.149 8.353 8.250 -0.077 0.000 0.500 64 E N -2.883 117.133 120.200 -0.306 0.000 2.238 64 E HA -0.420 3.258 4.350 -1.120 0.000 0.219 64 E C -1.131 175.310 176.600 -0.264 0.000 1.275 64 E CA 1.230 57.405 56.400 -0.374 0.000 0.714 64 E CB -2.096 27.680 29.700 0.128 0.000 1.154 64 E HN 0.135 8.275 8.360 -0.367 0.000 0.363 65 S N -2.516 112.899 115.700 -0.475 0.000 2.648 65 S HA 0.327 4.841 4.470 0.075 0.000 0.305 65 S C -1.384 173.162 174.600 -0.091 0.000 1.094 65 S CA -1.696 56.430 58.200 -0.123 0.000 0.983 65 S CB 3.779 66.931 63.200 -0.081 0.000 1.101 65 S HN -0.992 6.904 8.310 -0.696 -0.004 0.514 66 T N 2.929 117.575 114.554 0.154 0.000 2.807 66 T HA 0.678 5.349 4.350 0.173 -0.217 0.279 66 T C -0.751 174.037 174.700 0.146 0.000 0.993 66 T CA -0.347 61.853 62.100 0.167 0.000 0.970 66 T CB 1.762 70.728 68.868 0.162 0.000 0.950 66 T HN 0.141 8.520 8.240 0.232 0.000 0.441 67 L N 4.357 125.610 121.223 0.050 0.000 2.260 67 L HA 0.400 4.871 4.340 0.218 0.000 0.265 67 L C -2.025 174.816 176.870 -0.049 0.000 1.015 67 L CA -1.476 53.402 54.840 0.063 0.000 0.826 67 L CB 4.739 46.814 42.059 0.026 0.000 1.373 67 L HN 0.808 8.945 8.230 0.040 0.116 0.450 68 H N -1.688 117.438 119.070 0.092 0.000 2.667 68 H HA 0.709 5.530 4.556 0.055 -0.231 0.353 68 H C -1.096 174.252 175.328 0.033 0.000 1.072 68 H CA -1.933 54.148 56.048 0.055 0.000 1.214 68 H CB 3.958 33.743 29.762 0.039 0.000 1.600 68 H HN 0.713 9.105 8.280 0.186 0.000 0.527 69 L N 4.895 126.223 121.223 0.175 0.000 2.290 69 L HA 0.183 4.567 4.340 0.072 0.000 0.284 69 L C -2.555 174.348 176.870 0.055 0.000 1.078 69 L CA 0.281 55.174 54.840 0.088 0.000 0.815 69 L CB 0.537 42.636 42.059 0.066 0.000 1.162 69 L HN -0.011 8.346 8.230 0.213 0.000 0.435 70 V N 5.436 125.367 119.914 0.029 0.000 3.102 70 V HA 0.289 4.403 4.120 -0.010 0.000 0.312 70 V C -1.800 174.296 176.094 0.004 0.000 1.135 70 V CA -2.166 60.134 62.300 -0.000 0.000 1.022 70 V CB 4.528 36.340 31.823 -0.018 0.000 1.056 70 V HN 0.320 8.530 8.190 0.034 0.000 0.436 71 L N 1.864 123.085 121.223 -0.003 0.000 2.343 71 L HA 0.372 4.714 4.340 0.004 0.000 0.275 71 L C -0.098 176.772 176.870 -0.001 0.000 1.056 71 L CA -0.685 54.155 54.840 0.000 0.000 0.804 71 L CB 2.471 44.529 42.059 -0.002 0.000 1.203 71 L HN 0.148 8.373 8.230 -0.010 0.000 0.440 72 R N 3.187 123.688 120.500 0.002 0.000 2.189 72 R HA -0.193 4.148 4.340 0.001 0.000 0.218 72 R C 0.587 176.887 176.300 0.000 0.000 1.074 72 R CA 1.914 58.015 56.100 0.002 0.000 0.991 72 R CB 0.490 30.793 30.300 0.004 0.000 0.883 72 R HN 0.451 8.723 8.270 0.003 0.000 0.457 73 L N -4.455 116.768 121.223 -0.000 0.000 4.367 73 L HA -0.325 4.014 4.340 -0.001 0.000 0.424 73 L C -0.785 176.085 176.870 0.001 0.000 1.152 73 L CA 0.560 55.400 54.840 -0.001 0.000 0.974 73 L CB -2.450 39.608 42.059 -0.003 0.000 2.012 73 L HN 0.146 8.340 8.230 0.000 0.036 0.922 74 R N -2.901 117.600 120.500 0.002 0.000 2.727 74 R HA -0.340 4.002 4.340 0.004 0.000 0.224 74 R C 0.759 177.060 176.300 0.003 0.000 0.789 74 R CA 0.423 56.525 56.100 0.003 0.000 0.532 74 R CB -1.881 28.421 30.300 0.003 0.000 1.130 74 R HN 0.152 8.384 8.270 0.002 0.039 0.511 75 G N -2.112 106.690 108.800 0.002 0.000 2.559 75 G HA2 -0.147 3.814 3.960 0.001 0.000 0.216 75 G HA3 -0.147 3.814 3.960 0.002 0.000 0.216 75 G C -0.469 174.432 174.900 0.003 0.000 1.126 75 G CA 0.477 45.578 45.100 0.002 0.000 0.778 75 G HN -0.176 8.115 8.290 0.002 0.000 0.543 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 76 G CA 0.000 45.102 45.100 0.004 0.000 0.502 76 G HN 0.000 8.238 8.290 0.004 0.055 0.925