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 1fuw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEWEIIEIGP FTQNLGKFAV DEENKIGQYG RLTFNKVIKP CMKKTIYENE DATA SEQUENCE REIKGYEYQL YVYASDKLFR ADISEDYKTR GRKLLRFNGP V 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.837 3.960 -0.205 0.000 0.244 1 G C 0.000 174.854 174.900 -0.077 0.000 0.946 1 G CA 0.000 44.940 45.100 -0.267 0.000 0.502 2 E N 2.278 122.528 120.200 0.082 0.000 3.127 2 E HA 0.153 4.626 4.350 0.206 0.000 0.338 2 E C -1.951 174.988 176.600 0.565 0.000 1.049 2 E CA 0.594 57.146 56.400 0.253 0.000 0.864 2 E CB 2.343 32.188 29.700 0.242 0.000 1.247 2 E HN -0.324 8.086 8.360 0.082 0.000 0.452 3 W N 2.104 123.460 121.300 0.092 0.000 2.610 3 W HA 0.036 4.754 4.660 0.095 0.000 0.438 3 W C -2.610 173.959 176.519 0.084 0.000 0.789 3 W CA 0.033 57.441 57.345 0.105 0.000 1.360 3 W CB 1.557 31.106 29.460 0.149 0.000 1.365 3 W HN 0.114 8.511 8.180 0.361 0.000 0.641 4 E N -4.157 116.102 120.200 0.099 0.000 2.077 4 E HA 0.033 4.530 4.350 0.109 -0.081 0.253 4 E C -1.648 174.888 176.600 -0.107 0.000 1.569 4 E CA -0.507 55.893 56.400 0.001 0.000 0.978 4 E CB 1.397 31.047 29.700 -0.083 0.000 1.515 4 E HN -0.100 8.320 8.360 0.101 0.000 0.476 5 I N 0.686 121.144 120.570 -0.187 0.000 3.160 5 I HA -0.279 3.516 4.170 -0.625 0.000 0.311 5 I C -1.014 174.862 176.117 -0.402 0.000 1.218 5 I CA 1.707 62.764 61.300 -0.405 0.000 1.440 5 I CB 0.549 38.334 38.000 -0.358 0.000 1.310 5 I HN 0.327 8.453 8.210 -0.139 0.000 0.575 6 I N 3.954 124.196 120.570 -0.546 0.000 3.664 6 I HA 0.039 4.078 4.170 -0.218 0.000 0.251 6 I C -0.271 175.718 176.117 -0.212 0.000 1.134 6 I CA 0.550 61.699 61.300 -0.251 0.000 1.520 6 I CB 1.719 39.754 38.000 0.058 0.000 1.638 6 I HN 0.270 7.864 8.210 -1.027 0.000 0.431 7 E N -1.013 119.047 120.200 -0.234 0.000 2.447 7 E HA 0.323 4.619 4.350 -0.090 0.000 0.251 7 E C -1.046 175.466 176.600 -0.146 0.000 0.910 7 E CA -0.868 55.473 56.400 -0.099 0.000 0.841 7 E CB 3.066 32.802 29.700 0.060 0.000 1.403 7 E HN -0.300 7.828 8.360 -0.386 0.000 0.400 8 I N -2.629 117.913 120.570 -0.047 0.000 4.026 8 I HA 0.304 4.439 4.170 -0.059 0.000 0.324 8 I C 0.341 176.470 176.117 0.020 0.000 1.474 8 I CA -0.253 61.025 61.300 -0.037 0.000 1.107 8 I CB 0.878 38.843 38.000 -0.059 0.000 1.345 8 I HN 0.175 8.377 8.210 -0.013 0.000 0.531 9 G N 1.712 110.549 108.800 0.061 0.000 2.529 9 G HA2 0.289 4.270 3.960 0.035 0.000 0.220 9 G HA3 0.289 4.281 3.960 0.053 0.000 0.220 9 G C -1.295 173.665 174.900 0.101 0.000 1.976 9 G CA 0.736 45.873 45.100 0.062 0.000 0.789 9 G HN -0.142 8.195 8.290 0.080 0.000 0.695 10 P HA -0.106 4.580 4.420 0.082 -0.216 0.216 10 P C 0.826 178.259 177.300 0.222 0.000 1.153 10 P CA 2.031 65.208 63.100 0.129 0.000 0.844 10 P CB -0.013 31.751 31.700 0.107 0.000 0.787 11 F N -3.027 117.004 119.950 0.134 0.000 2.135 11 F HA -0.351 4.409 4.527 0.388 0.000 0.300 11 F C 1.299 177.209 175.800 0.183 0.000 1.074 11 F CA 3.004 61.141 58.000 0.229 0.000 1.262 11 F CB -0.381 38.710 39.000 0.151 0.000 1.013 11 F HN 0.441 8.961 8.300 0.367 0.000 0.489 12 T N -2.924 111.884 114.554 0.423 0.000 2.755 12 T HA -0.333 4.215 4.350 0.331 0.000 0.251 12 T C 1.550 176.354 174.700 0.174 0.000 1.044 12 T CA 3.711 65.981 62.100 0.283 0.000 1.154 12 T CB 0.150 69.131 68.868 0.187 0.000 0.866 12 T HN -0.938 7.490 8.240 0.354 0.024 0.416 13 Q N 2.306 122.172 119.800 0.110 0.000 2.217 13 Q HA -0.503 3.843 4.340 0.010 0.000 0.209 13 Q C 2.014 178.052 176.000 0.065 0.000 0.988 13 Q CA 2.673 58.500 55.803 0.039 0.000 0.878 13 Q CB -0.593 28.133 28.738 -0.020 0.000 0.909 13 Q HN -0.645 7.691 8.270 0.110 0.000 0.424 14 N N 0.858 119.614 118.700 0.094 0.000 2.005 14 N HA -0.340 4.365 4.740 -0.057 0.000 0.199 14 N C 2.603 178.176 175.510 0.105 0.000 1.054 14 N CA 3.069 56.157 53.050 0.062 0.000 0.864 14 N CB -0.456 38.118 38.487 0.145 0.000 1.063 14 N HN 0.589 8.909 8.380 0.130 0.137 0.428 15 L N 0.152 121.531 121.223 0.260 0.000 2.137 15 L HA -0.265 4.335 4.340 0.432 0.000 0.213 15 L C 1.745 178.770 176.870 0.259 0.000 1.085 15 L CA 2.318 57.348 54.840 0.317 0.000 0.760 15 L CB -1.127 41.099 42.059 0.278 0.000 0.893 15 L HN -0.454 7.951 8.230 0.290 0.000 0.434 16 G N -3.225 105.694 108.800 0.199 0.000 2.418 16 G HA2 -0.451 3.683 3.960 0.290 0.000 0.217 16 G HA3 -0.451 3.689 3.960 0.241 -0.035 0.217 16 G C 0.887 175.958 174.900 0.285 0.000 1.158 16 G CA 1.856 47.113 45.100 0.263 0.000 0.771 16 G HN -0.421 7.827 8.290 0.165 0.141 0.545 17 K N 2.466 122.926 120.400 0.100 0.000 1.973 17 K HA -0.287 4.067 4.320 0.058 0.000 0.212 17 K C 2.315 178.849 176.600 -0.111 0.000 1.047 17 K CA 3.146 59.376 56.287 -0.094 0.000 0.937 17 K CB 0.074 32.309 32.500 -0.442 0.000 0.721 17 K HN -0.203 7.960 8.250 0.030 0.105 0.440 18 F N -3.380 116.645 119.950 0.125 0.000 2.546 18 F HA 0.044 4.684 4.527 0.049 -0.083 0.298 18 F C 2.154 178.029 175.800 0.126 0.000 1.120 18 F CA 1.637 59.692 58.000 0.092 0.000 1.456 18 F CB -1.245 37.807 39.000 0.086 0.000 1.088 18 F HN -0.665 7.346 8.300 -0.482 0.000 0.572 19 A N 1.006 124.037 122.820 0.351 0.000 1.851 19 A HA -0.393 4.340 4.320 0.689 0.000 0.216 19 A C 1.376 179.050 177.584 0.150 0.000 1.195 19 A CA 3.456 55.801 52.037 0.514 0.000 0.622 19 A CB -0.649 18.731 19.000 0.634 0.000 0.831 19 A HN 0.301 8.452 8.150 0.292 0.175 0.444 20 V N -3.111 116.851 119.914 0.080 0.000 2.667 20 V HA -0.317 3.693 4.120 -0.184 0.000 0.252 20 V C 0.985 177.013 176.094 -0.109 0.000 1.065 20 V CA 2.952 65.197 62.300 -0.093 0.000 1.083 20 V CB -0.427 31.316 31.823 -0.134 0.000 0.692 20 V HN -0.687 7.583 8.190 0.132 0.000 0.468 21 D N -1.476 118.911 120.400 -0.022 0.000 2.323 21 D HA -0.091 4.522 4.640 -0.046 0.000 0.209 21 D C 1.324 177.622 176.300 -0.004 0.000 0.973 21 D CA 2.512 56.513 54.000 0.002 0.000 0.874 21 D CB 0.574 41.431 40.800 0.095 0.000 0.930 21 D HN -0.674 7.613 8.370 0.036 0.105 0.521 22 E N -2.607 117.588 120.200 -0.008 0.000 2.399 22 E HA 0.112 4.444 4.350 -0.030 0.000 0.205 22 E C 1.215 177.717 176.600 -0.162 0.000 0.906 22 E CA 0.211 56.593 56.400 -0.031 0.000 0.998 22 E CB 0.338 30.079 29.700 0.068 0.000 1.002 22 E HN -0.106 8.023 8.360 0.009 0.237 0.501 23 E N 0.826 120.800 120.200 -0.376 0.000 2.236 23 E HA -0.453 3.314 4.350 -0.971 0.000 0.205 23 E C 1.383 177.783 176.600 -0.334 0.000 1.028 23 E CA 3.962 59.945 56.400 -0.694 0.000 0.827 23 E CB -0.386 28.764 29.700 -0.916 0.000 0.735 23 E HN 0.427 8.471 8.360 -0.333 0.116 0.470 24 N N -2.013 116.554 118.700 -0.223 0.000 2.142 24 N HA -0.239 4.410 4.740 -0.151 0.000 0.186 24 N C 1.630 177.079 175.510 -0.102 0.000 1.023 24 N CA 2.354 55.310 53.050 -0.156 0.000 0.852 24 N CB 0.014 38.404 38.487 -0.161 0.000 0.998 24 N HN 0.001 8.210 8.380 -0.216 0.042 0.424 25 K N -1.145 119.203 120.400 -0.086 0.000 1.980 25 K HA -0.372 3.922 4.320 -0.045 0.000 0.229 25 K C 1.459 178.042 176.600 -0.028 0.000 1.026 25 K CA 2.677 58.935 56.287 -0.047 0.000 1.055 25 K CB -0.002 32.480 32.500 -0.031 0.000 0.741 25 K HN -0.028 8.059 8.250 -0.098 0.104 0.448 26 I N -2.262 118.303 120.570 -0.008 0.000 2.182 26 I HA -0.301 3.882 4.170 0.021 0.000 0.248 26 I C 0.806 176.933 176.117 0.017 0.000 1.073 26 I CA 1.753 63.065 61.300 0.020 0.000 1.335 26 I CB 0.058 38.096 38.000 0.062 0.000 1.031 26 I HN -0.067 8.140 8.210 -0.005 0.000 0.420 27 G N -3.892 104.905 108.800 -0.005 0.000 2.695 27 G HA2 0.148 4.128 3.960 0.032 0.000 0.213 27 G HA3 0.148 4.113 3.960 0.008 0.000 0.213 27 G C -2.091 172.811 174.900 0.003 0.000 1.406 27 G CA -0.423 44.683 45.100 0.010 0.000 1.049 27 G HN -0.864 7.391 8.290 -0.038 0.012 0.573 28 Q N -2.618 117.198 119.800 0.027 0.000 2.459 28 Q HA 0.101 4.441 4.340 -0.000 0.000 0.260 28 Q C -0.498 175.524 176.000 0.038 0.000 0.828 28 Q CA 0.431 56.258 55.803 0.039 0.000 0.987 28 Q CB 2.260 31.050 28.738 0.087 0.000 1.216 28 Q HN 0.144 8.444 8.270 0.050 0.000 0.558 29 Y N -0.850 119.429 120.300 -0.035 0.000 2.426 29 Y HA 0.164 4.686 4.550 -0.047 0.000 0.325 29 Y C -0.137 175.726 175.900 -0.062 0.000 0.989 29 Y CA -0.815 57.260 58.100 -0.042 0.000 1.284 29 Y CB 0.828 39.273 38.460 -0.025 0.000 1.104 29 Y HN -0.431 7.943 8.280 0.158 0.000 0.481 30 G N 3.383 112.139 108.800 -0.075 0.000 2.647 30 G HA2 0.125 4.194 3.960 -0.144 0.000 0.271 30 G HA3 0.125 3.980 3.960 -0.175 0.000 0.271 30 G C -1.266 173.623 174.900 -0.019 0.000 1.300 30 G CA 0.354 45.390 45.100 -0.108 0.000 0.997 30 G HN 0.097 8.262 8.290 -0.208 0.000 0.533 31 R N -2.636 117.820 120.500 -0.074 0.000 3.014 31 R HA 0.099 4.438 4.340 -0.002 0.000 0.262 31 R C -1.275 174.979 176.300 -0.077 0.000 1.066 31 R CA -0.949 55.127 56.100 -0.039 0.000 0.939 31 R CB 2.741 33.030 30.300 -0.018 0.000 1.372 31 R HN -0.114 8.150 8.270 -0.144 -0.080 0.431 32 L N 1.090 122.274 121.223 -0.065 0.000 2.305 32 L HA 0.199 4.486 4.340 -0.089 0.000 0.281 32 L C -0.696 176.134 176.870 -0.067 0.000 1.085 32 L CA 0.208 55.008 54.840 -0.067 0.000 0.813 32 L CB 0.718 42.752 42.059 -0.041 0.000 1.157 32 L HN 0.161 8.362 8.230 -0.048 0.000 0.436 33 T N 4.960 119.510 114.554 -0.008 0.000 3.523 33 T HA 0.195 4.530 4.350 -0.025 0.000 0.265 33 T C -2.015 172.864 174.700 0.298 0.000 0.986 33 T CA -0.125 62.006 62.100 0.052 0.000 1.616 33 T CB 0.636 69.531 68.868 0.044 0.000 0.803 33 T HN 0.135 8.360 8.240 -0.025 0.000 0.603 34 F N 1.426 121.367 119.950 -0.015 0.000 2.856 34 F HA 0.201 4.740 4.527 0.019 0.000 0.338 34 F C 0.126 175.936 175.800 0.017 0.000 1.100 34 F CA -0.976 57.028 58.000 0.007 0.000 1.150 34 F CB 0.952 39.954 39.000 0.003 0.000 1.101 34 F HN -0.131 8.302 8.300 0.223 0.000 0.548 35 N N 1.184 119.964 118.700 0.133 0.000 2.013 35 N HA -0.177 4.608 4.740 0.075 0.000 0.195 35 N C -0.155 175.392 175.510 0.062 0.000 1.051 35 N CA 1.978 55.074 53.050 0.077 0.000 0.851 35 N CB 0.204 38.723 38.487 0.054 0.000 1.044 35 N HN -0.246 8.211 8.380 0.130 0.000 0.422 36 K N -1.263 119.195 120.400 0.098 0.000 3.050 36 K HA 0.151 4.505 4.320 0.056 0.000 0.185 36 K C -2.594 174.098 176.600 0.153 0.000 1.147 36 K CA -0.835 55.532 56.287 0.135 0.000 0.916 36 K CB 0.499 33.170 32.500 0.285 0.000 1.119 36 K HN -0.214 8.093 8.250 0.097 0.000 0.605 37 V N 3.110 123.061 119.914 0.061 0.000 2.353 37 V HA -0.175 4.116 4.120 0.136 -0.089 0.264 37 V C -1.212 174.927 176.094 0.075 0.000 1.049 37 V CA 1.153 63.503 62.300 0.084 0.000 0.896 37 V CB -0.826 31.039 31.823 0.070 0.000 1.025 37 V HN 0.127 8.304 8.190 -0.022 0.000 0.475 38 I N 0.722 121.366 120.570 0.122 0.000 1.619 38 I HA 0.163 4.402 4.170 0.115 0.000 0.319 38 I C -1.986 174.210 176.117 0.132 0.000 0.561 38 I CA 0.091 61.455 61.300 0.106 0.000 3.038 38 I CB 0.560 38.591 38.000 0.051 0.000 1.674 38 I HN 0.132 8.444 8.210 0.170 0.000 0.514 39 K N -1.617 118.825 120.400 0.070 0.000 1.209 39 K HA -0.195 4.086 4.320 -0.066 0.000 0.662 39 K C -2.400 174.190 176.600 -0.018 0.000 2.557 39 K CA 0.750 57.044 56.287 0.013 0.000 1.862 39 K CB -1.331 31.232 32.500 0.105 0.000 2.770 39 K HN -0.052 8.220 8.250 0.036 0.000 0.198 40 P HA -0.103 4.243 4.420 -0.123 0.000 0.248 40 P C -0.644 176.623 177.300 -0.055 0.000 1.254 40 P CA 0.321 63.334 63.100 -0.144 0.000 1.252 40 P CB -1.006 30.558 31.700 -0.225 0.000 1.465 41 C N 0.523 119.831 119.300 0.013 0.000 2.757 41 C HA 0.203 4.893 4.460 0.262 -0.074 0.303 41 C C -0.959 174.025 174.990 -0.011 0.000 1.745 41 C CA -2.253 56.834 59.018 0.115 0.000 2.052 41 C CB 2.875 30.747 27.740 0.220 0.000 1.970 41 C HN 0.147 8.352 8.230 -0.025 0.010 0.586 42 M N -2.480 117.167 119.600 0.078 0.000 2.958 42 M HA 0.090 4.443 4.480 -0.212 0.000 0.265 42 M C -3.005 173.471 176.300 0.294 0.000 0.976 42 M CA 0.365 55.682 55.300 0.029 0.000 0.792 42 M CB 4.039 36.664 32.600 0.042 0.000 1.668 42 M HN 0.207 8.667 8.290 0.283 0.000 0.559 43 K N 2.138 122.757 120.400 0.366 0.000 2.527 43 K HA 1.039 5.845 4.320 0.416 -0.236 0.260 43 K C -2.454 174.422 176.600 0.458 0.000 0.937 43 K CA -1.250 55.343 56.287 0.509 0.000 0.826 43 K CB 4.443 37.447 32.500 0.841 0.000 1.359 43 K HN 0.077 8.417 8.250 0.213 0.038 0.434 44 K N 4.517 125.175 120.400 0.429 0.000 2.637 44 K HA 0.367 4.995 4.320 0.514 0.000 0.248 44 K C -1.045 175.743 176.600 0.315 0.000 0.971 44 K CA -0.601 55.917 56.287 0.385 0.000 0.858 44 K CB 3.547 36.200 32.500 0.256 0.000 1.170 44 K HN 0.489 8.993 8.250 0.423 0.000 0.443 45 T N 5.958 120.675 114.554 0.273 0.000 2.813 45 T HA 0.098 4.710 4.350 0.220 -0.130 0.297 45 T C -0.361 174.389 174.700 0.083 0.000 1.036 45 T CA 1.372 63.559 62.100 0.145 0.000 1.044 45 T CB 0.906 69.745 68.868 -0.048 0.000 0.993 45 T HN 0.476 8.925 8.240 0.347 0.000 0.535 46 I N 2.134 122.740 120.570 0.060 0.000 2.649 46 I HA 0.220 4.386 4.170 -0.132 -0.075 0.275 46 I C -1.987 174.126 176.117 -0.006 0.000 1.153 46 I CA -0.203 61.078 61.300 -0.031 0.000 1.069 46 I CB 1.442 39.439 38.000 -0.006 0.000 1.227 46 I HN 0.969 9.146 8.210 0.102 0.094 0.505 47 Y N 1.970 122.267 120.300 -0.005 0.000 2.361 47 Y HA 0.348 5.009 4.550 -0.001 -0.111 0.332 47 Y C -1.345 174.558 175.900 0.006 0.000 1.101 47 Y CA -2.156 55.939 58.100 -0.009 0.000 1.137 47 Y CB 1.648 40.083 38.460 -0.041 0.000 1.207 47 Y HN -0.394 7.696 8.280 -0.455 -0.083 0.463 48 E N 3.433 123.743 120.200 0.184 0.000 1.999 48 E HA -0.197 4.172 4.350 0.032 0.000 0.198 48 E C -0.241 176.479 176.600 0.200 0.000 0.960 48 E CA 1.884 58.354 56.400 0.116 0.000 0.870 48 E CB 0.662 30.420 29.700 0.097 0.000 0.827 48 E HN 0.281 8.761 8.360 0.199 0.000 0.511 49 N N -4.768 114.041 118.700 0.182 0.000 2.216 49 N HA -0.035 4.842 4.740 0.229 0.000 0.282 49 N C -0.850 174.712 175.510 0.086 0.000 0.914 49 N CA 0.194 53.337 53.050 0.155 0.000 0.805 49 N CB 1.147 39.690 38.487 0.094 0.000 1.883 49 N HN -0.425 8.040 8.380 0.142 0.000 0.871 50 E N 0.020 120.259 120.200 0.064 0.000 2.789 50 E HA 0.151 4.507 4.350 0.010 0.000 0.208 50 E C -1.447 175.170 176.600 0.028 0.000 0.988 50 E CA -0.263 56.155 56.400 0.030 0.000 1.092 50 E CB 0.443 30.157 29.700 0.024 0.000 1.066 50 E HN -0.276 8.128 8.360 0.074 0.000 0.465 51 R N -1.247 119.281 120.500 0.047 0.000 3.364 51 R HA -0.185 4.187 4.340 0.053 0.000 0.283 51 R C -1.111 175.224 176.300 0.058 0.000 1.128 51 R CA 0.690 56.816 56.100 0.042 0.000 0.762 51 R CB -0.854 29.452 30.300 0.010 0.000 1.336 51 R HN -0.152 8.097 8.270 0.075 0.065 0.429 52 E N -2.062 118.187 120.200 0.082 0.000 2.478 52 E HA 0.006 4.409 4.350 0.089 0.000 0.194 52 E C -0.731 175.953 176.600 0.140 0.000 1.045 52 E CA 0.781 57.239 56.400 0.096 0.000 0.868 52 E CB 0.602 30.351 29.700 0.081 0.000 0.885 52 E HN 0.268 8.684 8.360 0.093 0.000 0.505 53 I N -3.980 116.663 120.570 0.121 0.000 3.075 53 I HA 0.094 4.365 4.170 0.169 0.000 0.279 53 I C -1.269 174.888 176.117 0.066 0.000 0.981 53 I CA -0.354 61.024 61.300 0.129 0.000 2.020 53 I CB 1.496 39.582 38.000 0.144 0.000 1.756 53 I HN -0.711 7.509 8.210 0.108 0.055 0.415 54 K N -0.279 120.180 120.400 0.098 0.000 3.239 54 K HA -0.267 4.181 4.320 0.158 -0.033 0.270 54 K C -0.592 176.062 176.600 0.089 0.000 1.049 54 K CA 0.178 56.526 56.287 0.102 0.000 0.769 54 K CB -1.542 30.994 32.500 0.061 0.000 1.305 54 K HN -0.260 8.063 8.250 0.122 0.000 0.469 55 G N -2.710 106.135 108.800 0.076 0.000 2.557 55 G HA2 0.364 4.407 3.960 0.019 0.000 0.292 55 G HA3 0.364 4.601 3.960 -0.009 -0.282 0.292 55 G C -2.509 172.479 174.900 0.146 0.000 1.237 55 G CA -0.716 44.410 45.100 0.044 0.000 0.978 55 G HN 0.290 8.511 8.290 0.070 0.112 0.498 56 Y N -5.714 114.601 120.300 0.026 0.000 2.348 56 Y HA 0.527 5.302 4.550 0.096 -0.167 0.321 56 Y C -1.964 174.004 175.900 0.113 0.000 1.163 56 Y CA -2.053 56.091 58.100 0.073 0.000 1.070 56 Y CB 1.610 40.098 38.460 0.047 0.000 1.250 56 Y HN -0.370 7.633 8.280 -0.335 0.075 0.425 57 E N 4.471 124.809 120.200 0.230 0.000 2.115 57 E HA 0.308 4.886 4.350 0.069 -0.187 0.282 57 E C -1.441 175.398 176.600 0.398 0.000 0.987 57 E CA -1.430 55.088 56.400 0.197 0.000 0.797 57 E CB 1.300 31.086 29.700 0.143 0.000 1.086 57 E HN 0.816 9.220 8.360 0.276 0.121 0.397 58 Y N 6.754 127.158 120.300 0.174 0.000 2.417 58 Y HA 0.264 4.955 4.550 0.234 0.000 0.336 58 Y C -1.461 174.531 175.900 0.152 0.000 0.961 58 Y CA -0.993 57.217 58.100 0.183 0.000 1.215 58 Y CB 1.416 39.965 38.460 0.148 0.000 1.120 58 Y HN 1.074 9.400 8.280 0.322 0.147 0.499 59 Q N 7.123 126.980 119.800 0.095 0.000 2.368 59 Q HA 0.475 5.002 4.340 0.063 -0.149 0.256 59 Q C -2.264 173.778 176.000 0.069 0.000 0.980 59 Q CA -0.884 54.965 55.803 0.077 0.000 0.887 59 Q CB 2.085 30.888 28.738 0.108 0.000 1.221 59 Q HN 0.758 9.081 8.270 0.087 0.000 0.458 60 L N 3.056 124.297 121.223 0.030 0.000 2.354 60 L HA 0.363 4.812 4.340 0.181 0.000 0.269 60 L C -2.250 174.605 176.870 -0.024 0.000 1.005 60 L CA -1.468 53.422 54.840 0.083 0.000 0.819 60 L CB 4.523 46.643 42.059 0.102 0.000 1.311 60 L HN 0.344 8.576 8.230 0.002 0.000 0.423 61 Y N 2.350 122.672 120.300 0.036 0.000 2.478 61 Y HA 0.106 4.742 4.550 0.007 -0.082 0.329 61 Y C -1.481 174.456 175.900 0.062 0.000 0.967 61 Y CA -1.181 56.939 58.100 0.035 0.000 1.255 61 Y CB 1.027 39.514 38.460 0.046 0.000 1.103 61 Y HN -0.093 8.379 8.280 0.320 0.000 0.497 62 V N 5.620 125.592 119.914 0.097 0.000 2.338 62 V HA 0.014 4.217 4.120 0.139 0.000 0.255 62 V C -1.496 174.726 176.094 0.213 0.000 1.082 62 V CA -1.112 61.254 62.300 0.109 0.000 0.951 62 V CB 0.792 32.593 31.823 -0.038 0.000 1.102 62 V HN 0.469 8.636 8.190 -0.053 -0.009 0.489 63 Y N 10.505 130.880 120.300 0.124 0.000 2.632 63 Y HA -0.088 4.578 4.550 0.193 0.000 0.336 63 Y C -1.827 174.137 175.900 0.107 0.000 1.237 63 Y CA -1.084 57.098 58.100 0.136 0.000 1.595 63 Y CB -1.028 37.490 38.460 0.097 0.000 1.508 63 Y HN -0.239 8.233 8.280 0.321 0.000 0.480 64 A N 5.924 128.706 122.820 -0.062 0.000 2.292 64 A HA 0.075 4.472 4.320 0.003 -0.075 0.265 64 A C -0.745 176.739 177.584 -0.167 0.000 1.133 64 A CA -0.087 51.901 52.037 -0.082 0.000 0.807 64 A CB 1.053 19.965 19.000 -0.146 0.000 1.102 64 A HN -0.409 7.714 8.150 0.007 0.032 0.502 65 S N -2.444 113.214 115.700 -0.070 0.000 2.357 65 S HA -0.221 4.312 4.470 -0.049 -0.092 0.221 65 S C 1.539 176.105 174.600 -0.057 0.000 1.031 65 S CA 2.976 61.147 58.200 -0.049 0.000 0.982 65 S CB 0.320 63.522 63.200 0.003 0.000 0.853 65 S HN 0.071 8.361 8.310 -0.034 0.000 0.458 66 D N -1.279 119.103 120.400 -0.030 0.000 2.311 66 D HA -0.149 4.503 4.640 0.019 0.000 0.212 66 D C -0.477 175.855 176.300 0.054 0.000 0.972 66 D CA 1.509 55.522 54.000 0.021 0.000 0.887 66 D CB 0.372 41.196 40.800 0.039 0.000 0.915 66 D HN -0.011 8.336 8.370 -0.040 0.000 0.497 67 K N -6.610 113.790 120.400 -0.000 0.000 5.402 67 K HA -0.131 4.096 4.320 -0.156 0.000 0.717 67 K C -2.958 173.574 176.600 -0.113 0.000 0.942 67 K CA -0.296 55.970 56.287 -0.034 0.000 1.016 67 K CB 0.880 33.452 32.500 0.119 0.000 1.950 67 K HN -0.646 7.381 8.250 -0.074 0.178 0.954 68 L N -3.705 117.456 121.223 -0.104 0.000 2.307 68 L HA 0.263 4.542 4.340 -0.103 0.000 0.282 68 L C -1.484 175.497 176.870 0.184 0.000 1.051 68 L CA -0.076 54.784 54.840 0.034 0.000 0.804 68 L CB 0.609 42.826 42.059 0.264 0.000 1.197 68 L HN 0.136 8.324 8.230 -0.071 0.000 0.431 69 F N 2.559 122.499 119.950 -0.017 0.000 2.782 69 F HA 0.323 4.858 4.527 -0.082 -0.056 0.366 69 F C -1.504 174.177 175.800 -0.198 0.000 1.171 69 F CA -1.477 56.452 58.000 -0.119 0.000 1.064 69 F CB 4.745 43.614 39.000 -0.219 0.000 1.449 69 F HN 0.631 9.036 8.300 0.377 0.121 0.520 70 R N -2.011 118.339 120.500 -0.249 0.000 3.737 70 R HA 0.068 4.342 4.340 -0.400 -0.174 0.240 70 R C -2.965 173.060 176.300 -0.458 0.000 1.044 70 R CA 0.215 56.020 56.100 -0.491 0.000 1.164 70 R CB 2.816 32.483 30.300 -1.054 0.000 1.244 70 R HN 0.119 8.238 8.270 -0.252 0.000 0.537 71 A N 2.719 125.325 122.820 -0.357 0.000 2.313 71 A HA 0.320 4.700 4.320 -0.038 -0.082 0.323 71 A C -3.132 174.436 177.584 -0.028 0.000 1.133 71 A CA -1.762 50.216 52.037 -0.098 0.000 0.847 71 A CB 3.551 22.625 19.000 0.124 0.000 1.308 71 A HN 0.696 8.656 8.150 -0.318 0.000 0.475 72 D N 0.007 120.443 120.400 0.060 0.000 2.620 72 D HA 0.470 5.268 4.640 0.064 -0.119 0.252 72 D C -1.568 174.792 176.300 0.101 0.000 1.207 72 D CA -0.516 53.523 54.000 0.065 0.000 0.884 72 D CB 3.085 43.906 40.800 0.035 0.000 1.262 72 D HN -0.266 8.082 8.370 0.108 0.087 0.552 73 I N 5.395 126.048 120.570 0.138 0.000 2.412 73 I HA 0.181 4.390 4.170 0.065 0.000 0.296 73 I C -1.355 174.782 176.117 0.034 0.000 0.987 73 I CA -0.799 60.565 61.300 0.107 0.000 1.180 73 I CB 2.619 40.736 38.000 0.196 0.000 1.340 73 I HN 1.055 9.230 8.210 0.173 0.139 0.455 74 S N 5.972 121.627 115.700 -0.075 0.000 2.614 74 S HA 0.413 4.917 4.470 -0.143 -0.120 0.275 74 S C -1.126 173.326 174.600 -0.247 0.000 1.161 74 S CA -1.015 57.105 58.200 -0.134 0.000 0.969 74 S CB 2.526 65.698 63.200 -0.046 0.000 1.059 74 S HN 0.176 8.440 8.310 -0.076 0.000 0.482 75 E N 5.438 125.397 120.200 -0.401 0.000 3.132 75 E HA 0.339 4.667 4.350 -0.243 -0.124 0.241 75 E C -2.144 174.320 176.600 -0.228 0.000 1.196 75 E CA -0.806 55.362 56.400 -0.387 0.000 0.869 75 E CB 1.258 30.542 29.700 -0.693 0.000 1.387 75 E HN -0.138 7.961 8.360 -0.435 0.000 0.393 76 D N 1.326 121.681 120.400 -0.075 0.000 2.616 76 D HA 0.302 4.941 4.640 -0.001 0.000 0.260 76 D C -2.365 174.055 176.300 0.201 0.000 1.158 76 D CA -1.363 52.651 54.000 0.023 0.000 1.085 76 D CB 2.580 43.395 40.800 0.024 0.000 1.222 76 D HN -0.686 7.652 8.370 -0.053 0.000 0.626 77 Y N -1.962 118.317 120.300 -0.034 0.000 2.670 77 Y HA 0.103 4.636 4.550 -0.029 0.000 0.334 77 Y C -1.363 174.525 175.900 -0.019 0.000 1.185 77 Y CA -0.641 57.445 58.100 -0.025 0.000 1.053 77 Y CB 3.402 41.852 38.460 -0.016 0.000 1.298 77 Y HN 0.045 8.428 8.280 0.171 0.000 0.459 78 K N -2.826 117.487 120.400 -0.145 0.000 3.436 78 K HA -0.184 4.037 4.320 -0.165 0.000 0.294 78 K C -1.931 174.594 176.600 -0.125 0.000 0.831 78 K CA 1.398 57.612 56.287 -0.121 0.000 1.287 78 K CB -0.245 32.241 32.500 -0.024 0.000 1.233 78 K HN 0.300 8.248 8.250 -0.504 0.000 0.540 79 T N -5.397 109.097 114.554 -0.100 0.000 5.378 79 T HA 0.027 4.318 4.350 -0.099 0.000 0.275 79 T C -1.202 173.475 174.700 -0.038 0.000 0.919 79 T CA 0.041 62.097 62.100 -0.074 0.000 0.507 79 T CB 0.283 69.121 68.868 -0.051 0.000 0.520 79 T HN -0.378 7.699 8.240 -0.073 0.119 0.234 80 R N 0.965 121.453 120.500 -0.020 0.000 3.150 80 R HA 0.411 4.754 4.340 0.006 0.000 0.236 80 R C -0.703 175.620 176.300 0.039 0.000 1.469 80 R CA -1.435 54.677 56.100 0.021 0.000 1.045 80 R CB 1.810 32.142 30.300 0.053 0.000 1.481 80 R HN -0.205 8.037 8.270 -0.047 0.000 0.506 81 G N -1.021 107.803 108.800 0.039 0.000 2.706 81 G HA2 0.173 4.171 3.960 0.064 0.000 0.297 81 G HA3 0.173 4.141 3.960 0.013 0.000 0.297 81 G C -2.127 172.773 174.900 -0.001 0.000 1.403 81 G CA -0.214 44.906 45.100 0.033 0.000 0.954 81 G HN 0.067 8.371 8.290 0.024 0.000 0.500 82 R N 3.088 123.580 120.500 -0.013 0.000 2.393 82 R HA 0.941 5.491 4.340 -0.127 -0.285 0.315 82 R C -1.335 174.916 176.300 -0.082 0.000 0.952 82 R CA -1.251 54.798 56.100 -0.085 0.000 0.842 82 R CB 2.089 32.322 30.300 -0.112 0.000 1.163 82 R HN 0.142 8.423 8.270 0.017 0.000 0.450 83 K N 2.799 123.138 120.400 -0.102 0.000 3.120 83 K HA 0.050 4.312 4.320 -0.097 0.000 0.337 83 K C -2.968 173.602 176.600 -0.050 0.000 1.147 83 K CA -0.059 56.182 56.287 -0.076 0.000 0.901 83 K CB 0.534 33.007 32.500 -0.046 0.000 1.386 83 K HN 0.506 8.676 8.250 -0.134 0.000 0.391 84 L N -0.966 120.241 121.223 -0.026 0.000 2.307 84 L HA 0.195 4.564 4.340 0.049 0.000 0.282 84 L C -0.048 176.855 176.870 0.056 0.000 1.051 84 L CA 0.131 54.993 54.840 0.037 0.000 0.804 84 L CB 0.066 42.167 42.059 0.072 0.000 1.197 84 L HN 0.205 8.409 8.230 -0.044 0.000 0.431 85 L N -2.645 118.634 121.223 0.092 0.000 2.884 85 L HA 0.504 4.886 4.340 0.071 0.000 0.155 85 L C -0.054 176.915 176.870 0.164 0.000 1.296 85 L CA -0.214 54.681 54.840 0.093 0.000 0.946 85 L CB 0.499 42.591 42.059 0.055 0.000 1.862 85 L HN -0.527 7.767 8.230 0.107 0.000 0.529 86 R N -0.587 119.994 120.500 0.136 0.000 2.465 86 R HA -0.348 4.066 4.340 0.123 0.000 0.273 86 R C -0.554 175.915 176.300 0.282 0.000 0.952 86 R CA 1.994 58.179 56.100 0.142 0.000 1.103 86 R CB 0.374 30.711 30.300 0.062 0.000 0.861 86 R HN -0.043 8.284 8.270 0.095 0.000 0.425 87 F N 2.744 122.720 119.950 0.043 0.000 2.729 87 F HA 0.079 4.707 4.527 0.106 -0.038 0.405 87 F C -1.954 173.914 175.800 0.113 0.000 1.349 87 F CA -0.053 58.013 58.000 0.110 0.000 1.098 87 F CB 0.861 39.951 39.000 0.150 0.000 2.254 87 F HN 0.309 8.726 8.300 0.195 0.000 0.512 88 N N 1.236 119.921 118.700 -0.024 0.000 2.966 88 N HA 0.188 4.791 4.740 -0.228 0.000 0.314 88 N C -2.026 173.325 175.510 -0.264 0.000 1.397 88 N CA -1.876 51.080 53.050 -0.158 0.000 0.776 88 N CB 3.799 42.232 38.487 -0.091 0.000 1.576 88 N HN 0.416 8.742 8.380 -0.090 0.000 0.592 89 G N -1.133 107.502 108.800 -0.275 0.000 3.967 89 G HA2 0.060 3.999 3.960 -0.036 0.000 0.275 89 G HA3 0.060 4.064 3.960 -0.144 -0.130 0.275 89 G C -2.882 171.961 174.900 -0.096 0.000 3.717 89 G CA -0.431 44.585 45.100 -0.141 0.000 0.565 89 G HN -0.020 8.098 8.290 -0.288 0.000 0.255 90 P HA 0.045 4.435 4.420 -0.051 0.000 0.272 90 P C -1.008 176.297 177.300 0.009 0.000 1.243 90 P CA -0.252 62.835 63.100 -0.021 0.000 0.803 90 P CB 1.125 32.828 31.700 0.005 0.000 0.974 91 V N 0.000 119.918 119.914 0.007 0.000 2.409 91 V HA 0.000 4.144 4.120 0.039 0.000 0.244 91 V CA 0.000 62.313 62.300 0.022 0.000 1.235 91 V CB 0.000 31.832 31.823 0.016 0.000 1.184 91 V HN 0.000 8.188 8.190 -0.003 0.000 0.556