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 1je4_1_A DATA FIRST_RESID 1 DATA SEQUENCE APMGSDPPTA ccASYTARKL PRNFVVDYYE TSSLcSQPAV VFQTKRSKQV DATA SEQUENCE cADPSESWVQ EYVYDLELN 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 A HA 0.000 4.320 4.320 0.000 0.000 0.000 1 A C 0.000 177.584 177.584 0.000 0.000 0.000 1 A CA 0.000 52.037 52.037 0.000 0.000 0.000 1 A CB 0.000 19.000 19.000 0.000 0.000 0.000 2 P HA -0.099 4.321 4.420 0.000 0.000 0.212 2 P C -0.308 176.993 177.300 0.001 0.000 1.178 2 P CA 0.684 63.784 63.100 0.000 0.000 0.915 2 P CB 0.363 32.063 31.700 0.000 0.000 0.788 3 M N -0.036 119.564 119.600 0.001 0.000 2.238 3 M HA 0.007 4.487 4.480 0.001 0.000 0.350 3 M C 0.960 177.261 176.300 0.001 0.000 1.321 3 M CA -0.051 55.250 55.300 0.001 0.000 1.097 3 M CB 0.027 32.628 32.600 0.001 0.000 1.713 3 M HN -0.457 7.834 8.290 0.000 0.000 0.455 4 G N 2.358 111.159 108.800 0.001 0.000 2.593 4 G HA2 -0.117 3.843 3.960 0.000 0.000 0.279 4 G HA3 -0.117 3.843 3.960 0.001 0.000 0.279 4 G C -0.270 174.630 174.900 0.000 0.000 1.329 4 G CA -0.422 44.678 45.100 0.001 0.000 1.036 4 G HN 0.059 8.350 8.290 0.001 0.000 0.555 5 S N -1.814 113.887 115.700 0.000 0.000 2.345 5 S HA -0.143 4.327 4.470 0.000 0.000 0.220 5 S C -0.104 174.497 174.600 0.000 0.000 1.031 5 S CA 1.738 59.938 58.200 0.000 0.000 0.996 5 S CB 0.312 63.512 63.200 -0.000 0.000 0.882 5 S HN 0.040 8.350 8.310 0.000 0.000 0.445 6 D N -1.317 119.083 120.400 -0.000 0.000 3.060 6 D HA 0.277 4.917 4.640 0.000 0.000 0.326 6 D C -2.182 174.118 176.300 0.000 0.000 1.253 6 D CA -0.622 53.378 54.000 -0.000 0.000 0.737 6 D CB 0.719 41.518 40.800 -0.001 0.000 1.260 6 D HN -0.299 8.071 8.370 -0.000 0.000 0.542 7 P HA 0.208 4.629 4.420 0.002 0.000 0.275 7 P C -2.056 175.246 177.300 0.003 0.000 1.276 7 P CA -0.721 62.380 63.100 0.002 0.000 0.782 7 P CB -0.077 31.624 31.700 0.002 0.000 0.851 8 P HA 0.216 4.638 4.420 0.004 0.000 0.274 8 P C -0.367 176.938 177.300 0.008 0.000 1.237 8 P CA -0.379 62.724 63.100 0.005 0.000 0.793 8 P CB 1.225 32.927 31.700 0.004 0.000 0.977 9 T N 0.404 114.963 114.554 0.008 0.000 3.044 9 T HA -0.018 4.339 4.350 0.011 0.000 0.237 9 T C 0.102 174.813 174.700 0.018 0.000 1.001 9 T CA 1.024 63.129 62.100 0.009 0.000 1.160 9 T CB 0.635 69.504 68.868 0.001 0.000 0.889 9 T HN 0.693 8.937 8.240 0.006 0.000 0.442 10 A N 0.936 123.764 122.820 0.014 0.000 2.716 10 A HA 0.137 4.488 4.320 0.053 0.000 0.197 10 A C -1.169 176.428 177.584 0.023 0.000 1.118 10 A CA 0.072 52.125 52.037 0.026 0.000 1.293 10 A CB 0.313 19.311 19.000 -0.003 0.000 1.198 10 A HN 0.084 8.239 8.150 0.008 0.000 0.506 11 c N -1.822 116.789 118.600 0.019 0.000 2.596 11 c HA 0.176 4.762 4.570 0.028 0.000 0.372 11 c C -0.537 173.562 174.090 0.016 0.000 1.881 11 c CA -0.434 55.907 56.329 0.020 0.000 1.902 11 c CB 1.085 43.603 42.510 0.013 0.000 1.922 11 c HN -0.375 7.864 8.230 0.016 0.000 0.495 12 c N -0.032 118.564 118.600 -0.006 0.000 2.797 12 c HA 0.243 4.789 4.570 -0.040 0.000 0.306 12 c C -0.666 173.336 174.090 -0.146 0.000 1.207 12 c CA 0.072 56.364 56.329 -0.062 0.000 1.507 12 c CB 1.907 44.384 42.510 -0.055 0.000 2.028 12 c HN 0.471 8.702 8.230 0.003 0.000 0.475 13 A N 5.121 127.847 122.820 -0.155 0.000 2.014 13 A HA 0.023 4.258 4.320 -0.140 0.000 0.210 13 A C -0.318 177.103 177.584 -0.271 0.000 1.188 13 A CA 0.641 52.580 52.037 -0.163 0.000 0.731 13 A CB 0.146 19.092 19.000 -0.090 0.000 0.858 13 A HN 0.439 8.518 8.150 -0.118 0.000 0.464 14 S N -1.608 113.898 115.700 -0.323 0.000 2.541 14 S HA 0.197 4.377 4.470 -0.483 0.000 0.271 14 S C -1.793 172.593 174.600 -0.356 0.000 1.133 14 S CA -0.015 57.971 58.200 -0.356 0.000 0.876 14 S CB 1.692 64.816 63.200 -0.126 0.000 1.105 14 S HN -0.210 7.952 8.310 -0.247 0.000 0.470 15 Y N 0.443 120.789 120.300 0.077 0.000 2.534 15 Y HA 0.097 4.767 4.550 0.109 -0.055 0.338 15 Y C 0.078 176.047 175.900 0.116 0.000 1.279 15 Y CA -1.135 57.030 58.100 0.108 0.000 1.436 15 Y CB 0.953 39.491 38.460 0.130 0.000 1.573 15 Y HN -0.051 8.133 8.280 -0.161 0.000 0.567 16 T N 1.799 116.566 114.554 0.356 0.000 2.767 16 T HA 0.084 4.549 4.350 0.191 0.000 0.284 16 T C -0.128 174.713 174.700 0.234 0.000 0.973 16 T CA -1.156 61.100 62.100 0.260 0.000 0.996 16 T CB 0.793 69.829 68.868 0.280 0.000 0.927 16 T HN 0.035 8.541 8.240 0.442 0.000 0.456 17 A N 7.115 130.024 122.820 0.148 0.000 2.797 17 A HA 0.246 4.615 4.320 0.081 0.000 0.287 17 A C -0.593 177.019 177.584 0.048 0.000 1.369 17 A CA 0.018 52.107 52.037 0.086 0.000 0.968 17 A CB -0.163 18.875 19.000 0.063 0.000 1.069 17 A HN 0.477 8.704 8.150 0.128 0.000 0.571 18 R N -1.725 118.825 120.500 0.083 0.000 2.870 18 R HA 0.189 4.528 4.340 -0.001 0.000 0.262 18 R C -1.979 174.394 176.300 0.121 0.000 1.112 18 R CA -0.863 55.272 56.100 0.058 0.000 0.976 18 R CB 3.328 33.668 30.300 0.066 0.000 1.261 18 R HN -0.481 7.785 8.270 0.158 0.099 0.453 19 K N 1.071 121.544 120.400 0.122 0.000 2.164 19 K HA 0.193 4.840 4.320 0.545 0.000 0.258 19 K C -1.279 175.472 176.600 0.251 0.000 0.951 19 K CA -0.696 55.759 56.287 0.280 0.000 0.844 19 K CB 0.621 33.224 32.500 0.172 0.000 1.099 19 K HN 0.095 8.388 8.250 0.072 0.000 0.435 20 L N 5.426 126.819 121.223 0.283 0.000 2.471 20 L HA 0.396 4.773 4.340 0.061 0.000 0.263 20 L C -2.409 174.377 176.870 -0.140 0.000 0.985 20 L CA -3.104 51.766 54.840 0.050 0.000 0.868 20 L CB 2.043 44.095 42.059 -0.012 0.000 1.203 20 L HN 0.230 8.773 8.230 0.522 0.000 0.429 21 P HA 0.004 4.300 4.420 -0.207 0.000 0.266 21 P C 0.787 177.875 177.300 -0.353 0.000 1.186 21 P CA -0.244 62.760 63.100 -0.160 0.000 0.767 21 P CB 0.614 32.339 31.700 0.042 0.000 0.820 22 R N 4.008 124.180 120.500 -0.547 0.000 2.127 22 R HA -0.460 3.508 4.340 -0.619 0.000 0.238 22 R C 1.740 177.920 176.300 -0.200 0.000 1.134 22 R CA 3.357 59.185 56.100 -0.454 0.000 0.975 22 R CB -0.667 29.457 30.300 -0.294 0.000 0.865 22 R HN 0.409 8.355 8.270 -0.540 0.000 0.447 23 N N -2.084 116.524 118.700 -0.153 0.000 2.289 23 N HA -0.201 4.464 4.740 -0.125 0.000 0.184 23 N C -0.614 174.791 175.510 -0.175 0.000 1.016 23 N CA 2.198 55.151 53.050 -0.162 0.000 0.872 23 N CB -0.385 37.975 38.487 -0.212 0.000 0.973 23 N HN 0.104 8.375 8.380 -0.150 0.019 0.433 24 F N -2.502 117.382 119.950 -0.110 0.000 2.798 24 F HA 0.098 4.592 4.527 -0.055 0.000 0.291 24 F C -1.234 174.511 175.800 -0.092 0.000 1.174 24 F CA -1.477 56.473 58.000 -0.083 0.000 1.392 24 F CB -0.323 38.633 39.000 -0.073 0.000 0.966 24 F HN -0.629 7.518 8.300 0.008 0.157 0.509 25 V N -1.812 118.139 119.914 0.062 0.000 2.841 25 V HA 0.128 4.291 4.120 0.072 0.000 0.310 25 V C -1.664 174.464 176.094 0.058 0.000 1.090 25 V CA -1.194 61.127 62.300 0.036 0.000 0.930 25 V CB 3.330 35.104 31.823 -0.082 0.000 1.014 25 V HN -0.527 7.564 8.190 0.005 0.102 0.425 26 V N 4.139 124.102 119.914 0.082 0.000 2.391 26 V HA -0.040 4.109 4.120 0.049 0.000 0.237 26 V C 0.275 176.422 176.094 0.088 0.000 1.046 26 V CA 0.738 63.076 62.300 0.064 0.000 1.053 26 V CB 0.493 32.339 31.823 0.038 0.000 0.704 26 V HN 0.142 8.388 8.190 0.093 0.000 0.475 27 D N -4.517 115.948 120.400 0.109 0.000 2.752 27 D HA 0.332 5.069 4.640 0.162 0.000 0.313 27 D C -1.956 174.472 176.300 0.214 0.000 1.225 27 D CA -0.358 53.699 54.000 0.094 0.000 0.976 27 D CB 3.701 44.449 40.800 -0.088 0.000 1.443 27 D HN -0.840 7.594 8.370 0.106 0.000 0.515 28 Y N -5.260 115.100 120.300 0.101 0.000 2.686 28 Y HA 0.276 4.855 4.550 -0.082 -0.078 0.330 28 Y C -1.736 174.206 175.900 0.070 0.000 1.082 28 Y CA -2.217 55.842 58.100 -0.069 0.000 1.158 28 Y CB 2.786 41.019 38.460 -0.377 0.000 1.333 28 Y HN -0.030 7.932 8.280 -0.530 0.000 0.519 29 Y N -1.353 118.922 120.300 -0.040 0.000 2.519 29 Y HA 0.145 4.650 4.550 -0.075 0.000 0.336 29 Y C -2.202 173.686 175.900 -0.020 0.000 1.089 29 Y CA -1.212 56.859 58.100 -0.048 0.000 1.025 29 Y CB 4.466 42.889 38.460 -0.060 0.000 1.318 29 Y HN 0.117 8.346 8.280 0.074 0.095 0.452 30 E N 1.838 121.885 120.200 -0.255 0.000 2.232 30 E HA 0.438 4.730 4.350 -0.097 0.000 0.265 30 E C -0.154 176.314 176.600 -0.220 0.000 1.001 30 E CA -1.432 54.858 56.400 -0.184 0.000 0.870 30 E CB 2.304 31.913 29.700 -0.152 0.000 1.175 30 E HN 0.082 8.102 8.360 -0.568 0.000 0.407 31 T N -0.875 113.615 114.554 -0.106 0.000 2.918 31 T HA 0.236 4.704 4.350 -0.071 -0.161 0.283 31 T C 0.396 175.049 174.700 -0.078 0.000 1.001 31 T CA -0.917 61.142 62.100 -0.068 0.000 1.041 31 T CB 2.016 70.879 68.868 -0.008 0.000 1.028 31 T HN -0.012 8.184 8.240 -0.074 0.000 0.511 32 S N 0.131 115.797 115.700 -0.057 0.000 2.650 32 S HA -0.112 4.317 4.470 -0.068 0.000 0.251 32 S C 0.275 174.855 174.600 -0.034 0.000 1.325 32 S CA 0.214 58.385 58.200 -0.049 0.000 0.967 32 S CB 0.630 63.813 63.200 -0.029 0.000 1.000 32 S HN 0.086 8.372 8.310 -0.040 0.000 0.584 33 S N -0.807 114.877 115.700 -0.026 0.000 2.624 33 S HA 0.265 4.725 4.470 -0.016 0.000 0.246 33 S C -0.186 174.408 174.600 -0.010 0.000 1.072 33 S CA 0.582 58.771 58.200 -0.018 0.000 1.045 33 S CB -0.063 63.125 63.200 -0.020 0.000 0.851 33 S HN 0.226 8.520 8.310 -0.026 0.000 0.480 34 L N 0.015 121.234 121.223 -0.007 0.000 2.500 34 L HA 0.117 4.455 4.340 -0.002 0.000 0.219 34 L C 0.354 177.226 176.870 0.003 0.000 1.057 34 L CA 0.657 55.495 54.840 -0.002 0.000 0.854 34 L CB 0.685 42.743 42.059 -0.002 0.000 1.078 34 L HN -0.219 7.933 8.230 -0.009 0.073 0.480 35 c N -0.336 118.267 118.600 0.006 0.000 2.539 35 c HA 0.100 4.678 4.570 0.012 0.000 0.392 35 c C 0.573 174.673 174.090 0.017 0.000 1.269 35 c CA -0.029 56.308 56.329 0.013 0.000 2.250 35 c CB 1.004 43.526 42.510 0.019 0.000 2.584 35 c HN 0.053 8.285 8.230 0.003 0.000 0.589 36 S N 1.730 117.442 115.700 0.021 0.000 2.679 36 S HA 0.007 4.487 4.470 0.017 0.000 0.233 36 S C -1.310 173.310 174.600 0.033 0.000 0.951 36 S CA 0.864 59.077 58.200 0.022 0.000 0.973 36 S CB -0.075 63.137 63.200 0.020 0.000 0.778 36 S HN 0.419 8.741 8.310 0.021 0.000 0.477 37 Q N -1.395 118.432 119.800 0.045 0.000 3.147 37 Q HA 0.330 4.705 4.340 0.057 0.000 0.224 37 Q C -2.513 173.536 176.000 0.080 0.000 0.901 37 Q CA -2.770 53.075 55.803 0.069 0.000 0.729 37 Q CB -0.135 28.664 28.738 0.102 0.000 1.363 37 Q HN -0.359 7.826 8.270 0.040 0.109 0.467 38 P HA -0.034 4.406 4.420 0.033 0.000 0.269 38 P C -1.503 175.844 177.300 0.078 0.000 1.211 38 P CA -0.336 62.790 63.100 0.043 0.000 0.781 38 P CB 0.533 32.241 31.700 0.014 0.000 0.877 39 A N -1.786 121.077 122.820 0.072 0.000 2.513 39 A HA 0.289 4.667 4.320 0.096 0.000 0.296 39 A C -1.829 175.782 177.584 0.044 0.000 1.052 39 A CA -0.471 51.637 52.037 0.118 0.000 0.714 39 A CB 3.110 22.272 19.000 0.271 0.000 1.279 39 A HN -0.381 7.791 8.150 0.038 0.000 0.397 40 V N 4.172 124.088 119.914 0.003 0.000 2.385 40 V HA 0.116 4.162 4.120 -0.124 0.000 0.269 40 V C -0.848 175.169 176.094 -0.128 0.000 1.043 40 V CA 0.173 62.403 62.300 -0.117 0.000 0.906 40 V CB 0.463 32.165 31.823 -0.202 0.000 0.995 40 V HN -0.150 8.053 8.190 0.021 0.000 0.467 41 V N 8.106 127.943 119.914 -0.128 0.000 2.863 41 V HA 0.175 4.498 4.120 0.058 -0.168 0.307 41 V C -0.678 175.276 176.094 -0.233 0.000 1.061 41 V CA -0.728 61.548 62.300 -0.040 0.000 1.024 41 V CB 1.639 33.522 31.823 0.099 0.000 1.049 41 V HN 0.891 9.022 8.190 -0.097 0.000 0.471 42 F N 4.058 124.078 119.950 0.116 0.000 2.902 42 F HA 0.272 5.002 4.527 0.145 -0.116 0.368 42 F C -1.349 174.484 175.800 0.054 0.000 1.202 42 F CA -1.299 56.755 58.000 0.091 0.000 1.109 42 F CB 1.901 40.919 39.000 0.029 0.000 1.418 42 F HN 0.202 8.595 8.300 0.203 0.029 0.527 43 Q N 4.379 124.302 119.800 0.205 0.000 2.255 43 Q HA -0.065 4.320 4.340 0.075 0.000 0.280 43 Q C -0.024 176.039 176.000 0.106 0.000 1.068 43 Q CA 0.616 56.478 55.803 0.097 0.000 0.911 43 Q CB 0.953 29.694 28.738 0.005 0.000 1.157 43 Q HN 0.023 8.404 8.270 0.185 0.000 0.380 44 T N 4.527 119.125 114.554 0.074 0.000 2.874 44 T HA 0.148 4.543 4.350 0.075 0.000 0.281 44 T C 0.056 174.783 174.700 0.045 0.000 0.994 44 T CA -0.289 61.846 62.100 0.058 0.000 1.015 44 T CB 1.112 69.997 68.868 0.028 0.000 1.028 44 T HN -0.239 8.038 8.240 0.061 0.000 0.523 45 K N 3.638 124.077 120.400 0.065 0.000 1.969 45 K HA -0.326 4.022 4.320 0.047 0.000 0.216 45 K C 1.279 177.899 176.600 0.033 0.000 1.048 45 K CA 3.124 59.447 56.287 0.061 0.000 0.948 45 K CB 0.071 32.638 32.500 0.111 0.000 0.726 45 K HN 0.442 8.748 8.250 0.093 0.000 0.442 46 R N -1.887 118.626 120.500 0.023 0.000 2.112 46 R HA 0.049 4.393 4.340 0.007 0.000 0.216 46 R C 0.175 176.468 176.300 -0.010 0.000 1.080 46 R CA 1.021 57.123 56.100 0.002 0.000 0.996 46 R CB 0.381 30.676 30.300 -0.008 0.000 0.902 46 R HN 0.069 8.355 8.270 0.027 0.000 0.449 47 S N -0.750 114.940 115.700 -0.018 0.000 2.645 47 S HA 0.134 4.595 4.470 -0.016 0.000 0.266 47 S C -0.842 173.759 174.600 0.002 0.000 1.258 47 S CA -0.562 57.630 58.200 -0.014 0.000 0.990 47 S CB 1.233 64.418 63.200 -0.025 0.000 0.967 47 S HN -0.442 7.853 8.310 -0.024 0.000 0.556 48 K N 0.725 121.129 120.400 0.006 0.000 2.731 48 K HA -0.038 4.281 4.320 -0.001 0.000 0.284 48 K C 0.433 177.050 176.600 0.028 0.000 1.027 48 K CA 0.159 56.451 56.287 0.008 0.000 1.040 48 K CB 0.301 32.804 32.500 0.005 0.000 1.334 48 K HN 0.033 8.285 8.250 0.004 0.000 0.498 49 Q N -1.119 118.698 119.800 0.028 0.000 2.386 49 Q HA -0.194 4.185 4.340 0.066 0.000 0.282 49 Q C -1.140 174.916 176.000 0.093 0.000 1.050 49 Q CA 1.460 57.297 55.803 0.057 0.000 0.918 49 Q CB 0.380 29.145 28.738 0.045 0.000 1.266 49 Q HN 0.028 8.305 8.270 0.011 0.000 0.423 50 V N 0.922 120.925 119.914 0.147 0.000 2.380 50 V HA 0.180 4.391 4.120 0.151 0.000 0.286 50 V C -1.239 174.992 176.094 0.228 0.000 1.015 50 V CA -1.253 61.159 62.300 0.186 0.000 0.834 50 V CB 0.620 32.567 31.823 0.207 0.000 1.009 50 V HN 0.137 8.392 8.190 0.168 0.035 0.428 51 c N 8.487 127.218 118.600 0.218 0.000 2.536 51 c HA 0.135 4.975 4.570 0.222 -0.137 0.396 51 c C -1.291 173.026 174.090 0.378 0.000 1.279 51 c CA 0.267 56.761 56.329 0.276 0.000 2.148 51 c CB 0.314 42.981 42.510 0.263 0.000 2.584 51 c HN 0.931 9.272 8.230 0.184 0.000 0.579 52 A N 2.404 125.419 122.820 0.326 0.000 2.455 52 A HA 0.339 4.871 4.320 0.354 0.000 0.300 52 A C -2.434 175.182 177.584 0.052 0.000 1.040 52 A CA -1.155 51.045 52.037 0.272 0.000 0.697 52 A CB 3.517 22.665 19.000 0.247 0.000 1.265 52 A HN 0.468 8.771 8.150 0.254 0.000 0.407 53 D N 4.898 125.207 120.400 -0.152 0.000 2.402 53 D HA 0.061 4.359 4.640 -0.569 0.000 0.268 53 D C -0.193 176.078 176.300 -0.048 0.000 1.294 53 D CA -0.623 53.184 54.000 -0.321 0.000 0.945 53 D CB -0.286 40.313 40.800 -0.334 0.000 1.112 53 D HN 0.519 8.855 8.370 -0.056 0.000 0.517 54 P HA -0.158 4.254 4.420 -0.013 0.000 0.221 54 P C 0.355 177.659 177.300 0.007 0.000 1.145 54 P CA 1.355 64.445 63.100 -0.016 0.000 0.795 54 P CB 0.114 31.799 31.700 -0.025 0.000 0.775 55 S N -3.168 112.530 115.700 -0.004 0.000 2.383 55 S HA -0.177 4.298 4.470 0.008 0.000 0.229 55 S C 0.688 175.317 174.600 0.049 0.000 1.030 55 S CA 1.811 60.017 58.200 0.010 0.000 1.002 55 S CB -0.226 62.968 63.200 -0.010 0.000 0.829 55 S HN 0.270 8.508 8.310 -0.041 0.047 0.467 56 E N 0.413 120.677 120.200 0.107 0.000 2.425 56 E HA -0.073 4.345 4.350 0.113 0.000 0.258 56 E C 0.322 177.047 176.600 0.209 0.000 1.151 56 E CA 0.429 56.949 56.400 0.200 0.000 0.958 56 E CB 0.539 30.496 29.700 0.428 0.000 0.968 56 E HN -0.667 7.642 8.360 0.102 0.113 0.451 57 S N 0.138 115.965 115.700 0.212 0.000 2.427 57 S HA -0.009 4.509 4.470 0.079 0.000 0.224 57 S C 1.480 176.168 174.600 0.146 0.000 1.047 57 S CA 2.281 60.558 58.200 0.129 0.000 0.953 57 S CB 0.235 63.474 63.200 0.064 0.000 0.824 57 S HN 0.536 8.962 8.310 0.192 0.000 0.502 58 W N 1.013 122.236 121.300 -0.128 0.000 2.341 58 W HA -0.269 4.305 4.660 -0.361 -0.131 0.283 58 W C 0.793 177.146 176.519 -0.277 0.000 1.215 58 W CA 1.973 59.158 57.345 -0.267 0.000 1.211 58 W CB -1.453 27.889 29.460 -0.197 0.000 1.131 58 W HN 0.077 8.559 8.180 0.503 0.000 0.552 59 V N 2.194 121.848 119.914 -0.433 0.000 2.237 59 V HA -0.551 3.246 4.120 -0.538 0.000 0.245 59 V C 2.281 178.301 176.094 -0.123 0.000 1.046 59 V CA 3.927 66.000 62.300 -0.379 0.000 1.007 59 V CB -0.636 31.078 31.823 -0.182 0.000 0.638 59 V HN -0.425 7.723 8.190 -0.011 0.035 0.445 60 Q N -0.725 119.037 119.800 -0.064 0.000 2.170 60 Q HA -0.391 3.943 4.340 -0.009 0.000 0.203 60 Q C 2.471 178.475 176.000 0.006 0.000 0.976 60 Q CA 3.276 59.073 55.803 -0.010 0.000 0.858 60 Q CB -0.462 28.286 28.738 0.016 0.000 0.907 60 Q HN -0.267 7.979 8.270 -0.041 0.000 0.433 61 E N -0.149 119.995 120.200 -0.094 0.000 2.031 61 E HA -0.350 3.973 4.350 -0.045 0.000 0.193 61 E C 2.571 179.141 176.600 -0.050 0.000 0.994 61 E CA 3.475 59.799 56.400 -0.127 0.000 0.800 61 E CB -0.024 29.502 29.700 -0.289 0.000 0.752 61 E HN -0.508 7.658 8.360 -0.137 0.112 0.447 62 Y N -1.643 118.641 120.300 -0.027 0.000 2.224 62 Y HA -0.288 4.237 4.550 -0.042 0.000 0.289 62 Y C 2.503 178.412 175.900 0.014 0.000 1.146 62 Y CA 2.074 60.137 58.100 -0.061 0.000 1.182 62 Y CB -0.584 37.717 38.460 -0.266 0.000 0.983 62 Y HN -0.508 7.523 8.280 -0.416 0.000 0.524 63 V N -0.953 119.062 119.914 0.169 0.000 2.490 63 V HA -0.502 3.591 4.120 -0.044 0.000 0.250 63 V C 2.026 178.127 176.094 0.011 0.000 1.061 63 V CA 4.523 66.829 62.300 0.011 0.000 1.064 63 V CB -0.697 31.062 31.823 -0.105 0.000 0.670 63 V HN -0.272 7.991 8.190 0.139 0.011 0.461 64 Y N 0.475 120.770 120.300 -0.008 0.000 2.347 64 Y HA -0.277 4.269 4.550 -0.007 0.000 0.294 64 Y C 1.498 177.413 175.900 0.026 0.000 1.117 64 Y CA 3.040 61.140 58.100 -0.001 0.000 1.184 64 Y CB 0.330 38.782 38.460 -0.012 0.000 1.047 64 Y HN -0.455 7.817 8.280 0.206 0.131 0.546 65 D N -0.401 120.157 120.400 0.262 0.000 2.178 65 D HA -0.292 4.464 4.640 0.193 0.000 0.202 65 D C 1.382 177.772 176.300 0.150 0.000 0.974 65 D CA 3.174 57.289 54.000 0.192 0.000 0.841 65 D CB -0.392 40.515 40.800 0.179 0.000 0.953 65 D HN -0.205 8.229 8.370 0.237 0.078 0.478 66 L N -2.504 118.804 121.223 0.141 0.000 2.046 66 L HA -0.273 4.137 4.340 0.116 0.000 0.208 66 L C 2.159 179.093 176.870 0.106 0.000 1.077 66 L CA 2.606 57.523 54.840 0.129 0.000 0.747 66 L CB 0.069 42.234 42.059 0.177 0.000 0.896 66 L HN -0.194 8.109 8.230 0.153 0.019 0.432 67 E N -2.837 117.409 120.200 0.077 0.000 2.152 67 E HA -0.210 4.172 4.350 0.053 0.000 0.192 67 E C 0.119 176.759 176.600 0.067 0.000 0.983 67 E CA 1.409 57.834 56.400 0.042 0.000 0.818 67 E CB 0.264 29.928 29.700 -0.059 0.000 0.758 67 E HN -0.295 8.104 8.360 0.065 0.000 0.467 68 L N -0.695 120.595 121.223 0.112 0.000 2.397 68 L HA -0.092 4.309 4.340 0.102 0.000 0.271 68 L C -1.392 175.525 176.870 0.078 0.000 1.148 68 L CA 0.165 55.072 54.840 0.113 0.000 0.825 68 L CB 0.513 42.663 42.059 0.151 0.000 1.117 68 L HN -0.727 7.470 8.230 0.141 0.117 0.456 69 N N 0.000 118.736 118.700 0.060 0.000 1.763 69 N HA 0.000 4.765 4.740 0.042 0.000 0.220 69 N CA 0.000 53.076 53.050 0.043 0.000 0.885 69 N CB 0.000 38.509 38.487 0.037 0.000 1.341 69 N HN 0.000 8.416 8.380 0.061 0.000 0.667