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 2asq_1_A DATA FIRST_RESID 21 DATA SEQUENCE YIKLKVIGQD SSEIHFKVKM TTHLKKLKES YCQRQGVPMN SLRFLFEGQR DATA SEQUENCE IADNHTPKEL GMEEEDVIEV YQEQTGG 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 21 Y HA 0.000 4.537 4.550 -0.022 0.000 0.000 21 Y C 0.000 175.887 175.900 -0.022 0.000 0.000 21 Y CA 0.000 58.090 58.100 -0.017 0.000 0.000 21 Y CB 0.000 38.456 38.460 -0.007 0.000 0.000 22 I N 1.715 122.379 120.570 0.157 0.000 2.396 22 I HA 0.188 4.520 4.170 0.049 -0.133 0.292 22 I C -1.215 174.925 176.117 0.037 0.000 0.999 22 I CA -1.702 59.630 61.300 0.054 0.000 1.310 22 I CB 0.534 38.533 38.000 -0.001 0.000 1.404 22 I HN 0.170 8.477 8.210 0.161 0.000 0.496 23 K N 7.696 128.116 120.400 0.033 0.000 2.307 23 K HA 0.645 5.213 4.320 0.068 -0.207 0.263 23 K C -1.515 175.117 176.600 0.052 0.000 0.973 23 K CA -1.536 54.780 56.287 0.048 0.000 0.846 23 K CB 2.282 34.796 32.500 0.022 0.000 1.100 23 K HN 0.689 9.462 8.250 0.027 -0.507 0.438 24 L N 5.610 126.872 121.223 0.065 0.000 2.344 24 L HA 0.309 4.699 4.340 0.083 0.000 0.272 24 L C -1.358 175.612 176.870 0.167 0.000 1.035 24 L CA -1.225 53.663 54.840 0.081 0.000 0.807 24 L CB 2.409 44.462 42.059 -0.011 0.000 1.237 24 L HN 1.009 9.178 8.230 0.069 0.102 0.442 25 K N 1.605 122.102 120.400 0.162 0.000 2.240 25 K HA 0.575 5.197 4.320 0.199 -0.183 0.271 25 K C -0.739 175.939 176.600 0.129 0.000 1.018 25 K CA -0.934 55.452 56.287 0.165 0.000 0.874 25 K CB 1.524 34.115 32.500 0.152 0.000 1.098 25 K HN 0.761 8.983 8.250 0.145 0.116 0.458 26 V N 6.705 126.680 119.914 0.101 0.000 2.406 26 V HA 0.446 4.837 4.120 0.105 -0.208 0.272 26 V C -0.813 175.298 176.094 0.028 0.000 1.043 26 V CA -0.208 62.136 62.300 0.074 0.000 0.915 26 V CB 0.478 32.322 31.823 0.034 0.000 0.988 26 V HN 1.038 9.174 8.190 0.090 0.108 0.466 27 I N 7.806 128.379 120.570 0.006 0.000 2.321 27 I HA 0.776 5.177 4.170 -0.020 -0.243 0.291 27 I C -0.012 176.046 176.117 -0.098 0.000 0.998 27 I CA -2.871 58.411 61.300 -0.030 0.000 1.227 27 I CB -0.317 37.674 38.000 -0.015 0.000 1.368 27 I HN 0.630 8.851 8.210 0.018 0.000 0.466 28 G N 3.809 112.560 108.800 -0.082 0.000 2.488 28 G HA2 0.267 4.112 3.960 -0.193 0.000 0.318 28 G HA3 0.267 4.178 3.960 -0.081 0.000 0.318 28 G C 0.058 174.896 174.900 -0.104 0.000 1.188 28 G CA -1.452 43.577 45.100 -0.119 0.000 0.944 28 G HN 0.137 8.397 8.290 -0.050 0.000 0.495 29 Q N -0.711 119.027 119.800 -0.104 0.000 2.378 29 Q HA -0.146 4.189 4.340 -0.009 0.000 0.205 29 Q C 0.633 176.625 176.000 -0.013 0.000 0.954 29 Q CA 1.656 57.441 55.803 -0.030 0.000 0.901 29 Q CB -0.020 28.727 28.738 0.014 0.000 0.981 29 Q HN 0.595 8.787 8.270 -0.130 0.000 0.483 30 D N -1.844 118.540 120.400 -0.027 0.000 2.352 30 D HA -0.043 4.591 4.640 -0.010 0.000 0.236 30 D C -0.497 175.793 176.300 -0.016 0.000 1.148 30 D CA -0.135 53.854 54.000 -0.018 0.000 0.844 30 D CB -0.895 39.891 40.800 -0.023 0.000 0.933 30 D HN 0.135 8.435 8.370 -0.043 0.044 0.507 31 S N -1.304 114.387 115.700 -0.015 0.000 3.667 31 S HA -0.413 4.051 4.470 -0.010 0.000 0.405 31 S C -1.469 173.120 174.600 -0.019 0.000 0.913 31 S CA 1.740 59.932 58.200 -0.012 0.000 1.288 31 S CB -1.648 61.549 63.200 -0.005 0.000 0.905 31 S HN -0.204 7.966 8.310 -0.016 0.131 0.550 32 S N -0.167 115.518 115.700 -0.026 0.000 2.541 32 S HA 0.296 4.745 4.470 -0.034 0.000 0.280 32 S C -1.533 173.045 174.600 -0.038 0.000 1.112 32 S CA -0.476 57.704 58.200 -0.033 0.000 0.925 32 S CB 3.017 66.198 63.200 -0.033 0.000 1.067 32 S HN -0.663 7.630 8.310 -0.029 0.000 0.479 33 E N 2.843 123.008 120.200 -0.058 0.000 2.437 33 E HA 0.587 5.115 4.350 -0.036 -0.199 0.238 33 E C -1.136 175.371 176.600 -0.155 0.000 0.969 33 E CA -1.385 54.974 56.400 -0.069 0.000 0.759 33 E CB 0.932 30.602 29.700 -0.049 0.000 1.283 33 E HN 0.200 8.519 8.360 -0.069 0.000 0.416 34 I N 2.966 123.472 120.570 -0.106 0.000 2.499 34 I HA 0.205 4.233 4.170 -0.238 0.000 0.296 34 I C -0.542 175.523 176.117 -0.087 0.000 0.992 34 I CA -1.765 59.450 61.300 -0.142 0.000 1.297 34 I CB 1.353 39.324 38.000 -0.049 0.000 1.410 34 I HN 0.565 8.748 8.210 -0.046 0.000 0.507 35 H N 4.919 124.003 119.070 0.023 0.000 2.580 35 H HA 0.212 4.921 4.556 0.073 -0.109 0.322 35 H C -0.487 174.886 175.328 0.075 0.000 1.082 35 H CA -0.382 55.699 56.048 0.055 0.000 1.383 35 H CB 1.450 31.243 29.762 0.051 0.000 1.450 35 H HN 0.270 8.451 8.280 -0.165 0.000 0.505 36 F N 6.103 126.094 119.950 0.068 0.000 2.445 36 F HA 0.249 4.752 4.527 -0.039 0.000 0.348 36 F C -2.132 173.661 175.800 -0.012 0.000 1.125 36 F CA -2.753 55.229 58.000 -0.031 0.000 0.983 36 F CB 2.720 41.640 39.000 -0.133 0.000 1.198 36 F HN 1.041 9.445 8.300 0.336 0.098 0.436 37 K N 9.654 130.318 120.400 0.440 0.000 2.310 37 K HA 0.145 4.692 4.320 0.153 -0.135 0.290 37 K C -0.761 175.904 176.600 0.108 0.000 1.077 37 K CA -0.162 56.258 56.287 0.222 0.000 0.922 37 K CB -0.006 32.608 32.500 0.190 0.000 1.057 37 K HN 0.387 8.880 8.250 0.405 0.000 0.479 38 V N 1.437 121.301 119.914 -0.083 0.000 2.769 38 V HA 0.438 4.413 4.120 -0.241 0.000 0.312 38 V C -2.109 173.833 176.094 -0.253 0.000 1.058 38 V CA -2.695 59.458 62.300 -0.245 0.000 0.952 38 V CB 2.954 34.544 31.823 -0.387 0.000 1.019 38 V HN 0.992 9.051 8.190 -0.045 0.104 0.445 39 K N 2.629 122.834 120.400 -0.324 0.000 2.235 39 K HA 0.185 4.288 4.320 -0.362 0.000 0.266 39 K C -1.003 175.492 176.600 -0.174 0.000 0.980 39 K CA -1.824 54.249 56.287 -0.356 0.000 0.849 39 K CB 1.894 34.093 32.500 -0.500 0.000 1.098 39 K HN 0.204 8.279 8.250 -0.292 0.000 0.445 40 M N 8.782 128.335 119.600 -0.078 0.000 2.869 40 M HA -0.059 4.366 4.480 -0.093 0.000 0.299 40 M C -0.866 175.398 176.300 -0.060 0.000 1.508 40 M CA 0.379 55.642 55.300 -0.062 0.000 1.551 40 M CB -2.241 30.346 32.600 -0.021 0.000 1.384 40 M HN 0.852 9.136 8.290 -0.010 0.000 0.491 41 T N 3.502 118.001 114.554 -0.092 0.000 5.105 41 T HA -0.051 4.238 4.350 -0.101 0.000 0.269 41 T C -0.509 174.123 174.700 -0.113 0.000 2.103 41 T CA 0.697 62.741 62.100 -0.093 0.000 3.080 41 T CB 0.764 69.596 68.868 -0.060 0.000 0.509 41 T HN 0.428 8.578 8.240 -0.112 0.024 0.612 42 T N 5.714 120.201 114.554 -0.112 0.000 2.832 42 T HA 0.063 4.369 4.350 -0.073 0.000 0.296 42 T C -1.050 173.618 174.700 -0.053 0.000 0.968 42 T CA 0.591 62.637 62.100 -0.089 0.000 1.107 42 T CB 0.845 69.648 68.868 -0.107 0.000 0.916 42 T HN -0.473 7.585 8.240 -0.124 0.107 0.517 43 H N 6.375 125.395 119.070 -0.083 0.000 2.964 43 H HA -0.252 4.261 4.556 -0.073 0.000 0.328 43 H C 1.685 176.950 175.328 -0.106 0.000 1.030 43 H CA 0.265 56.267 56.048 -0.077 0.000 1.445 43 H CB 0.713 30.443 29.762 -0.053 0.000 1.449 43 H HN 0.486 8.800 8.280 0.057 0.000 0.581 44 L N 5.874 127.140 121.223 0.073 0.000 2.353 44 L HA -0.305 3.938 4.340 -0.162 0.000 0.220 44 L C 1.293 178.072 176.870 -0.150 0.000 1.133 44 L CA 2.632 57.409 54.840 -0.106 0.000 0.798 44 L CB -0.567 41.412 42.059 -0.133 0.000 0.922 44 L HN 0.711 9.059 8.230 0.197 0.000 0.445 45 K N 0.061 120.373 120.400 -0.148 0.000 2.044 45 K HA -0.443 3.765 4.320 -0.186 0.000 0.210 45 K C 1.712 178.252 176.600 -0.100 0.000 1.049 45 K CA 3.304 59.484 56.287 -0.177 0.000 0.927 45 K CB -0.883 31.453 32.500 -0.272 0.000 0.713 45 K HN -0.221 7.897 8.250 -0.138 0.049 0.443 46 K N -0.989 119.379 120.400 -0.053 0.000 2.057 46 K HA -0.206 4.109 4.320 -0.009 0.000 0.206 46 K C 2.198 178.804 176.600 0.009 0.000 1.050 46 K CA 2.448 58.727 56.287 -0.013 0.000 0.935 46 K CB -0.870 31.632 32.500 0.004 0.000 0.715 46 K HN -0.670 7.559 8.250 -0.035 0.000 0.439 47 L N -1.349 119.861 121.223 -0.023 0.000 2.046 47 L HA -0.346 4.104 4.340 0.183 0.000 0.208 47 L C 2.158 179.095 176.870 0.112 0.000 1.077 47 L CA 3.032 57.903 54.840 0.051 0.000 0.747 47 L CB -1.238 40.702 42.059 -0.199 0.000 0.896 47 L HN -0.583 7.536 8.230 -0.066 0.071 0.432 48 K N -1.030 119.290 120.400 -0.132 0.000 2.002 48 K HA -0.406 3.626 4.320 -0.479 0.000 0.209 48 K C 2.440 179.089 176.600 0.082 0.000 1.048 48 K CA 4.094 60.228 56.287 -0.255 0.000 0.930 48 K CB -0.191 32.042 32.500 -0.445 0.000 0.714 48 K HN 0.407 8.435 8.250 -0.193 0.106 0.438 49 E N -0.963 119.265 120.200 0.047 0.000 2.077 49 E HA -0.280 4.124 4.350 0.090 0.000 0.193 49 E C 2.414 179.074 176.600 0.099 0.000 0.989 49 E CA 2.797 59.240 56.400 0.073 0.000 0.800 49 E CB -0.583 29.134 29.700 0.029 0.000 0.746 49 E HN -0.292 8.062 8.360 -0.010 0.000 0.452 50 S N 1.428 117.196 115.700 0.114 0.000 2.402 50 S HA -0.196 4.619 4.470 0.072 -0.302 0.229 50 S C 1.861 176.554 174.600 0.155 0.000 1.021 50 S CA 3.432 61.701 58.200 0.114 0.000 0.974 50 S CB 0.015 63.284 63.200 0.114 0.000 0.800 50 S HN -0.214 8.158 8.310 0.104 0.000 0.484 51 Y N 3.535 123.889 120.300 0.089 0.000 2.242 51 Y HA -0.299 4.201 4.550 -0.084 0.000 0.291 51 Y C 1.007 176.954 175.900 0.077 0.000 1.137 51 Y CA 2.496 60.625 58.100 0.049 0.000 1.181 51 Y CB -0.400 38.170 38.460 0.183 0.000 0.989 51 Y HN -0.443 8.039 8.280 0.361 0.014 0.527 52 C N -0.941 118.388 119.300 0.047 0.000 2.425 52 C HA -0.507 3.836 4.460 -0.195 0.000 0.277 52 C C 1.893 176.821 174.990 -0.102 0.000 1.280 52 C CA 5.087 64.065 59.018 -0.066 0.000 1.744 52 C CB -0.915 26.858 27.740 0.055 0.000 1.989 52 C HN -0.166 8.111 8.230 0.213 0.081 0.491 53 Q N -0.541 119.236 119.800 -0.040 0.000 2.124 53 Q HA -0.370 3.948 4.340 -0.038 0.000 0.202 53 Q C 2.162 178.121 176.000 -0.067 0.000 0.977 53 Q CA 2.816 58.596 55.803 -0.037 0.000 0.850 53 Q CB -0.356 28.380 28.738 -0.003 0.000 0.901 53 Q HN -0.349 7.837 8.270 0.010 0.090 0.429 54 R N -1.158 119.291 120.500 -0.086 0.000 2.120 54 R HA -0.287 4.020 4.340 -0.055 0.000 0.234 54 R C 2.207 178.410 176.300 -0.161 0.000 1.123 54 R CA 2.499 58.542 56.100 -0.094 0.000 0.975 54 R CB -0.208 30.065 30.300 -0.045 0.000 0.866 54 R HN -0.622 7.520 8.270 -0.065 0.089 0.446 55 Q N -3.659 115.974 119.800 -0.278 0.000 2.123 55 Q HA -0.080 4.109 4.340 -0.252 0.000 0.199 55 Q C 1.312 177.220 176.000 -0.153 0.000 0.966 55 Q CA 0.901 56.541 55.803 -0.272 0.000 0.845 55 Q CB 0.837 29.348 28.738 -0.379 0.000 0.907 55 Q HN -0.309 7.643 8.270 -0.338 0.115 0.439 56 G N -1.965 106.763 108.800 -0.120 0.000 2.141 56 G HA2 -0.269 3.654 3.960 -0.061 0.000 0.164 56 G HA3 -0.269 3.649 3.960 -0.070 0.000 0.164 56 G C -1.106 173.755 174.900 -0.064 0.000 1.009 56 G CA -0.069 44.985 45.100 -0.076 0.000 0.677 56 G HN -0.123 7.990 8.290 -0.130 0.098 0.508 57 V N -3.604 116.267 119.914 -0.072 0.000 3.040 57 V HA 0.612 4.709 4.120 -0.040 0.000 0.312 57 V C -2.658 173.417 176.094 -0.032 0.000 1.115 57 V CA -4.077 58.193 62.300 -0.051 0.000 0.998 57 V CB 1.056 32.844 31.823 -0.059 0.000 1.042 57 V HN -0.308 7.826 8.190 -0.094 0.000 0.433 58 P HA 0.198 4.618 4.420 -0.000 0.000 0.274 58 P C -0.673 176.636 177.300 0.016 0.000 1.246 58 P CA -0.628 62.471 63.100 -0.001 0.000 0.795 58 P CB 1.083 32.783 31.700 0.000 0.000 1.006 59 M N 0.108 119.725 119.600 0.029 0.000 2.198 59 M HA -0.394 4.137 4.480 0.084 0.000 0.315 59 M C 0.489 176.819 176.300 0.052 0.000 1.134 59 M CA 2.299 57.633 55.300 0.056 0.000 1.171 59 M CB 0.852 33.482 32.600 0.050 0.000 1.413 59 M HN -0.055 8.248 8.290 0.022 0.000 0.467 60 N N -3.551 115.196 118.700 0.078 0.000 2.965 60 N HA -0.335 4.454 4.740 0.082 0.000 0.232 60 N C 0.762 176.303 175.510 0.052 0.000 0.913 60 N CA 2.189 55.277 53.050 0.064 0.000 0.981 60 N CB -0.539 37.970 38.487 0.037 0.000 1.077 60 N HN 0.680 9.130 8.380 0.116 0.000 0.589 61 S N -2.126 113.601 115.700 0.045 0.000 2.458 61 S HA -0.063 4.490 4.470 0.019 -0.071 0.223 61 S C -0.915 173.695 174.600 0.017 0.000 1.019 61 S CA 3.283 61.496 58.200 0.022 0.000 0.937 61 S CB 1.065 64.266 63.200 0.003 0.000 0.788 61 S HN -0.397 7.847 8.310 0.052 0.096 0.511 62 L N -0.271 120.966 121.223 0.025 0.000 2.342 62 L HA 0.815 5.293 4.340 -0.022 -0.151 0.271 62 L C -0.831 176.052 176.870 0.023 0.000 1.008 62 L CA -1.593 53.229 54.840 -0.029 0.000 0.818 62 L CB 3.393 45.360 42.059 -0.153 0.000 1.296 62 L HN -0.625 7.641 8.230 0.060 0.000 0.427 63 R N -0.110 120.393 120.500 0.005 0.000 2.445 63 R HA 0.368 4.845 4.340 0.229 0.000 0.308 63 R C -1.744 174.583 176.300 0.046 0.000 0.961 63 R CA -1.367 54.802 56.100 0.115 0.000 0.862 63 R CB 1.910 32.289 30.300 0.131 0.000 1.144 63 R HN 0.939 9.093 8.270 -0.007 0.112 0.447 64 F N 2.673 122.698 119.950 0.125 0.000 2.405 64 F HA 0.634 5.428 4.527 0.146 -0.179 0.355 64 F C -0.469 175.428 175.800 0.162 0.000 1.121 64 F CA -1.407 56.676 58.000 0.140 0.000 1.112 64 F CB 0.874 39.945 39.000 0.117 0.000 1.126 64 F HN 0.590 9.239 8.300 0.582 0.000 0.481 65 L N 2.474 123.888 121.223 0.317 0.000 2.307 65 L HA 0.586 5.261 4.340 0.276 -0.169 0.284 65 L C -1.678 175.394 176.870 0.336 0.000 1.023 65 L CA -1.021 53.996 54.840 0.295 0.000 0.810 65 L CB 2.126 44.352 42.059 0.279 0.000 1.231 65 L HN 1.102 9.365 8.230 0.253 0.118 0.423 66 F N 4.395 124.427 119.950 0.137 0.000 2.500 66 F HA 0.477 5.067 4.527 0.104 0.000 0.349 66 F C -0.889 174.963 175.800 0.087 0.000 1.127 66 F CA -1.491 56.574 58.000 0.108 0.000 0.998 66 F CB 2.628 41.689 39.000 0.102 0.000 1.237 66 F HN 1.078 9.476 8.300 0.350 0.112 0.439 67 E N 4.445 124.445 120.200 -0.332 0.000 3.286 67 E HA -0.397 3.798 4.350 -0.258 0.000 0.292 67 E C -0.298 176.262 176.600 -0.067 0.000 0.928 67 E CA 0.797 57.038 56.400 -0.264 0.000 0.982 67 E CB -0.876 28.615 29.700 -0.348 0.000 1.500 67 E HN 0.826 8.990 8.360 -0.328 0.000 0.441 68 G N -5.450 103.356 108.800 0.010 0.000 2.284 68 G HA2 -0.366 3.621 3.960 0.045 0.000 0.216 68 G HA3 -0.366 3.603 3.960 0.015 0.000 0.216 68 G C -0.741 174.203 174.900 0.073 0.000 1.009 68 G CA -0.150 44.973 45.100 0.038 0.000 0.625 68 G HN -0.176 8.079 8.290 0.034 0.055 0.501 69 Q N 1.012 120.875 119.800 0.105 0.000 2.259 69 Q HA 0.111 4.510 4.340 0.098 0.000 0.246 69 Q C -0.821 175.283 176.000 0.174 0.000 0.920 69 Q CA -0.804 55.078 55.803 0.132 0.000 0.895 69 Q CB 1.283 30.114 28.738 0.155 0.000 1.220 69 Q HN -0.373 7.872 8.270 0.097 0.084 0.439 70 R N 2.235 122.817 120.500 0.138 0.000 2.340 70 R HA 0.416 5.065 4.340 0.193 -0.192 0.300 70 R C -0.345 176.024 176.300 0.115 0.000 1.069 70 R CA -0.506 55.680 56.100 0.144 0.000 0.984 70 R CB 0.736 31.098 30.300 0.103 0.000 1.003 70 R HN 0.302 8.636 8.270 0.106 0.000 0.459 71 I N 4.422 125.079 120.570 0.145 0.000 2.494 71 I HA -0.095 4.124 4.170 0.082 0.000 0.289 71 I C -0.710 175.324 176.117 -0.137 0.000 1.106 71 I CA -1.288 60.039 61.300 0.044 0.000 1.369 71 I CB -1.704 36.332 38.000 0.060 0.000 1.410 71 I HN 0.803 9.036 8.210 0.225 0.112 0.523 72 A N 9.089 131.621 122.820 -0.480 0.000 2.366 72 A HA -0.043 4.111 4.320 -0.278 0.000 0.249 72 A C 0.355 177.732 177.584 -0.345 0.000 1.084 72 A CA -0.157 51.573 52.037 -0.512 0.000 0.794 72 A CB 1.109 19.605 19.000 -0.840 0.000 1.034 72 A HN -0.185 7.503 8.150 -0.771 0.000 0.491 73 D N -0.535 119.725 120.400 -0.234 0.000 2.178 73 D HA -0.198 4.318 4.640 -0.207 0.000 0.202 73 D C 0.656 176.786 176.300 -0.282 0.000 0.974 73 D CA 2.583 56.452 54.000 -0.217 0.000 0.841 73 D CB -0.061 40.632 40.800 -0.179 0.000 0.953 73 D HN 0.296 8.545 8.370 -0.202 0.000 0.478 74 N N -3.831 114.745 118.700 -0.206 0.000 2.410 74 N HA -0.166 4.262 4.740 -0.520 0.000 0.231 74 N C -1.627 174.082 175.510 0.331 0.000 1.172 74 N CA 0.282 53.280 53.050 -0.086 0.000 0.849 74 N CB -1.354 37.148 38.487 0.026 0.000 1.116 74 N HN 0.019 8.267 8.380 -0.188 0.018 0.485 75 H N -1.003 118.101 119.070 0.056 0.000 2.616 75 H HA 0.275 5.011 4.556 0.070 -0.138 0.353 75 H C -0.822 174.557 175.328 0.086 0.000 1.170 75 H CA -1.177 54.906 56.048 0.059 0.000 1.212 75 H CB 3.394 33.140 29.762 -0.026 0.000 1.653 75 H HN -0.937 7.291 8.280 0.100 0.112 0.537 76 T N -2.504 112.086 114.554 0.059 0.000 2.906 76 T HA 0.633 4.970 4.350 -0.020 0.000 0.295 76 T C -1.474 173.151 174.700 -0.125 0.000 1.075 76 T CA -3.380 58.693 62.100 -0.046 0.000 1.005 76 T CB 0.973 69.777 68.868 -0.107 0.000 1.136 76 T HN 0.474 8.983 8.240 -0.037 -0.291 0.498 77 P HA -0.007 4.266 4.420 -0.244 0.000 0.228 77 P C 0.172 177.388 177.300 -0.140 0.000 1.151 77 P CA 1.363 64.354 63.100 -0.183 0.000 0.770 77 P CB 0.238 31.835 31.700 -0.172 0.000 0.786 78 K N -3.533 116.796 120.400 -0.117 0.000 2.097 78 K HA -0.245 4.030 4.320 -0.075 0.000 0.205 78 K C 0.315 176.860 176.600 -0.091 0.000 1.050 78 K CA 1.038 57.271 56.287 -0.091 0.000 0.938 78 K CB 0.054 32.503 32.500 -0.086 0.000 0.718 78 K HN 0.214 8.328 8.250 -0.121 0.064 0.442 79 E N -3.337 116.789 120.200 -0.123 0.000 2.330 79 E HA 0.042 4.338 4.350 -0.090 0.000 0.256 79 E C 1.013 177.544 176.600 -0.116 0.000 1.146 79 E CA -0.795 55.528 56.400 -0.128 0.000 0.945 79 E CB 0.913 30.496 29.700 -0.196 0.000 1.182 79 E HN -0.669 7.591 8.360 -0.141 0.015 0.480 80 L N -3.798 117.384 121.223 -0.068 0.000 3.417 80 L HA -0.423 3.961 4.340 0.073 0.000 0.368 80 L C 0.210 177.162 176.870 0.137 0.000 0.810 80 L CA 1.838 56.706 54.840 0.047 0.000 3.108 80 L CB -0.782 41.287 42.059 0.016 0.000 0.687 80 L HN 0.433 8.617 8.230 -0.077 0.000 0.756 81 G N -3.087 105.756 108.800 0.071 0.000 2.468 81 G HA2 -0.326 3.664 3.960 0.049 0.000 0.143 81 G HA3 -0.326 3.717 3.960 0.138 0.000 0.143 81 G C -0.926 174.071 174.900 0.162 0.000 1.065 81 G CA -0.608 44.557 45.100 0.107 0.000 0.776 81 G HN -0.186 7.972 8.290 -0.020 0.120 0.486 82 M N 0.601 120.212 119.600 0.019 0.000 2.200 82 M HA -0.089 4.668 4.480 0.183 -0.167 0.355 82 M C -0.718 175.601 176.300 0.032 0.000 1.283 82 M CA 1.570 56.865 55.300 -0.009 0.000 1.124 82 M CB 0.972 33.423 32.600 -0.247 0.000 1.625 82 M HN -0.647 7.604 8.290 -0.065 0.000 0.463 83 E N 2.495 122.746 120.200 0.084 0.000 2.404 83 E HA 0.311 4.679 4.350 0.029 0.000 0.264 83 E C -1.684 174.944 176.600 0.047 0.000 0.946 83 E CA -1.811 54.622 56.400 0.055 0.000 0.806 83 E CB 2.917 32.656 29.700 0.066 0.000 1.334 83 E HN 0.489 9.339 8.360 0.156 -0.397 0.429 84 E N 0.096 120.316 120.200 0.034 0.000 2.373 84 E HA -0.270 4.096 4.350 0.026 0.000 0.267 84 E C 0.396 177.021 176.600 0.042 0.000 1.032 84 E CA 1.397 57.815 56.400 0.030 0.000 0.889 84 E CB 0.151 29.862 29.700 0.018 0.000 0.984 84 E HN 0.200 8.578 8.360 0.029 0.000 0.425 85 E N 1.337 121.564 120.200 0.046 0.000 2.868 85 E HA -0.363 4.028 4.350 0.068 0.000 0.278 85 E C -1.211 175.439 176.600 0.083 0.000 1.009 85 E CA 1.595 58.032 56.400 0.060 0.000 0.856 85 E CB -1.528 28.198 29.700 0.044 0.000 1.428 85 E HN 0.349 8.732 8.360 0.039 0.000 0.423 86 D N -2.457 118.005 120.400 0.103 0.000 2.371 86 D HA 0.037 4.755 4.640 0.131 0.000 0.242 86 D C -0.815 175.579 176.300 0.157 0.000 1.218 86 D CA 0.155 54.246 54.000 0.152 0.000 0.945 86 D CB 1.826 42.767 40.800 0.234 0.000 1.137 86 D HN -0.548 7.847 8.370 0.089 0.029 0.464 87 V N 0.634 120.651 119.914 0.171 0.000 2.444 87 V HA 0.475 4.843 4.120 0.134 -0.168 0.294 87 V C -1.055 175.162 176.094 0.205 0.000 1.022 87 V CA -1.367 61.017 62.300 0.140 0.000 0.850 87 V CB 1.375 33.241 31.823 0.071 0.000 0.992 87 V HN 0.095 8.392 8.190 0.179 0.000 0.426 88 I N 7.951 128.645 120.570 0.206 0.000 2.498 88 I HA 0.534 5.009 4.170 0.328 -0.108 0.290 88 I C -2.510 173.699 176.117 0.153 0.000 1.032 88 I CA -2.281 59.175 61.300 0.259 0.000 1.073 88 I CB 3.744 41.921 38.000 0.295 0.000 1.251 88 I HN 1.039 9.347 8.210 0.163 0.000 0.426 89 E N 7.800 128.080 120.200 0.133 0.000 2.222 89 E HA 0.574 5.011 4.350 -0.094 -0.143 0.272 89 E C -1.721 174.795 176.600 -0.141 0.000 0.982 89 E CA -1.626 54.758 56.400 -0.026 0.000 0.842 89 E CB 3.545 33.291 29.700 0.077 0.000 1.144 89 E HN 0.484 8.966 8.360 0.204 0.000 0.397 90 V N 2.060 121.703 119.914 -0.452 0.000 2.577 90 V HA 0.855 4.962 4.120 -0.402 -0.228 0.303 90 V C -2.216 173.474 176.094 -0.673 0.000 1.042 90 V CA -1.917 60.083 62.300 -0.499 0.000 0.872 90 V CB 2.370 33.915 31.823 -0.463 0.000 0.998 90 V HN -0.299 7.548 8.190 -0.571 0.000 0.423 91 Y N 6.132 126.353 120.300 -0.131 0.000 2.605 91 Y HA 0.284 4.792 4.550 -0.070 0.000 0.343 91 Y C -1.996 173.856 175.900 -0.081 0.000 1.036 91 Y CA -2.042 56.011 58.100 -0.079 0.000 1.065 91 Y CB 4.201 42.636 38.460 -0.041 0.000 1.288 91 Y HN 0.435 8.668 8.280 -0.078 0.000 0.481 92 Q N 1.468 121.336 119.800 0.115 0.000 2.267 92 Q HA 0.169 4.649 4.340 0.012 -0.133 0.255 92 Q C 0.161 176.192 176.000 0.052 0.000 0.923 92 Q CA -0.577 55.252 55.803 0.045 0.000 0.925 92 Q CB 1.753 30.504 28.738 0.022 0.000 1.195 92 Q HN 0.364 8.733 8.270 0.165 0.000 0.417 93 E N 6.070 126.291 120.200 0.035 0.000 2.390 93 E HA -0.207 4.164 4.350 0.034 0.000 0.261 93 E C -0.261 176.350 176.600 0.018 0.000 1.076 93 E CA -0.115 56.303 56.400 0.030 0.000 0.905 93 E CB 0.528 30.247 29.700 0.030 0.000 0.984 93 E HN 0.560 8.825 8.360 0.027 0.111 0.427 94 Q N 3.003 122.811 119.800 0.012 0.000 2.124 94 Q HA -0.266 4.077 4.340 0.006 0.000 0.202 94 Q C 0.973 176.977 176.000 0.006 0.000 0.977 94 Q CA 2.890 58.696 55.803 0.006 0.000 0.850 94 Q CB -0.143 28.596 28.738 0.001 0.000 0.901 94 Q HN 0.503 8.780 8.270 0.012 0.000 0.429 95 T N -4.399 110.160 114.554 0.007 0.000 2.867 95 T HA -0.161 4.192 4.350 0.004 0.000 0.268 95 T C 0.892 175.595 174.700 0.005 0.000 1.057 95 T CA 0.855 62.959 62.100 0.006 0.000 1.136 95 T CB -0.146 68.727 68.868 0.008 0.000 0.874 95 T HN -0.391 7.840 8.240 0.010 0.015 0.466 96 G N 1.333 110.138 108.800 0.007 0.000 2.213 96 G HA2 -0.237 3.725 3.960 0.004 0.000 0.236 96 G HA3 -0.237 3.724 3.960 0.002 0.000 0.236 96 G C -0.666 174.237 174.900 0.005 0.000 0.991 96 G CA -0.399 44.703 45.100 0.004 0.000 0.629 96 G HN -0.354 7.818 8.290 0.010 0.125 0.517 97 G N 0.000 108.806 108.800 0.010 0.000 0.000 97 G HA2 0.000 nan 3.960 nan 0.000 0.000 97 G HA3 0.000 3.968 3.960 0.013 0.000 0.000 97 G CA 0.000 45.107 45.100 0.012 0.000 0.000 97 G HN 0.000 8.212 8.290 0.010 0.084 0.000