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 1y7n_1_A DATA FIRST_RESID 7 DATA SEQUENCE ETMGNVTTVL IRRPDLRYQL GFSVQNGIIC SLMRGGIAER GGVRVGHRII DATA SEQUENCE EINGQSVVAT PHEKIVHILS NAVGEIHMKT MPAA 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 7 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 7 E C 0.000 176.596 176.600 -0.007 0.000 1.382 7 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 7 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 8 T N 0.445 114.996 114.554 -0.006 0.000 3.173 8 T HA -0.368 3.977 4.350 -0.007 0.000 0.441 8 T C -0.950 173.744 174.700 -0.010 0.000 0.771 8 T CA 1.011 63.107 62.100 -0.008 0.000 2.303 8 T CB -0.500 68.363 68.868 -0.009 0.000 1.682 8 T HN 0.133 8.371 8.240 -0.005 0.000 0.651 9 M N 3.685 123.279 119.600 -0.011 0.000 2.456 9 M HA 0.123 4.597 4.480 -0.011 0.000 0.324 9 M C 0.284 176.575 176.300 -0.015 0.000 1.124 9 M CA -0.186 55.107 55.300 -0.011 0.000 0.959 9 M CB 2.025 34.619 32.600 -0.010 0.000 1.692 9 M HN -0.248 8.035 8.290 -0.010 0.000 0.444 10 G N 3.578 112.369 108.800 -0.015 0.000 2.662 10 G HA2 -0.306 3.644 3.960 -0.016 0.000 0.236 10 G HA3 -0.306 3.641 3.960 -0.021 0.000 0.236 10 G C -0.241 174.646 174.900 -0.023 0.000 1.212 10 G CA -0.178 44.910 45.100 -0.019 0.000 0.968 10 G HN 0.378 8.660 8.290 -0.013 0.000 0.576 11 N N 6.241 124.921 118.700 -0.033 0.000 2.645 11 N HA 0.170 4.892 4.740 -0.031 0.000 0.233 11 N C -1.960 173.519 175.510 -0.052 0.000 1.058 11 N CA -0.164 52.860 53.050 -0.043 0.000 0.942 11 N CB -0.582 37.869 38.487 -0.060 0.000 1.210 11 N HN 0.101 8.460 8.380 -0.035 0.000 0.512 12 V N 3.973 123.869 119.914 -0.030 0.000 2.531 12 V HA 0.384 4.660 4.120 -0.034 -0.176 0.301 12 V C -0.708 175.388 176.094 0.004 0.000 1.034 12 V CA -1.121 61.167 62.300 -0.019 0.000 0.865 12 V CB 3.167 34.983 31.823 -0.012 0.000 0.995 12 V HN -0.339 7.839 8.190 -0.020 0.000 0.424 13 T N 11.417 125.986 114.554 0.026 0.000 2.842 13 T HA 0.321 4.696 4.350 0.043 0.000 0.308 13 T C -1.281 173.451 174.700 0.053 0.000 1.041 13 T CA -0.827 61.309 62.100 0.060 0.000 0.964 13 T CB 1.079 70.039 68.868 0.153 0.000 0.972 13 T HN 1.242 9.377 8.240 0.019 0.116 0.460 14 T N 9.110 123.685 114.554 0.034 0.000 2.907 14 T HA 0.298 4.842 4.350 0.039 -0.171 0.298 14 T C -0.522 174.196 174.700 0.031 0.000 1.017 14 T CA 0.934 63.055 62.100 0.035 0.000 1.118 14 T CB 0.729 69.615 68.868 0.031 0.000 0.948 14 T HN 0.388 8.645 8.240 0.027 0.000 0.531 15 V N 6.150 126.083 119.914 0.033 0.000 2.604 15 V HA 0.138 4.363 4.120 -0.002 -0.106 0.305 15 V C -2.103 174.013 176.094 0.036 0.000 1.043 15 V CA -0.905 61.401 62.300 0.010 0.000 0.888 15 V CB 3.588 35.389 31.823 -0.037 0.000 0.995 15 V HN 1.102 9.203 8.190 0.047 0.117 0.429 16 L N 7.687 128.924 121.223 0.023 0.000 2.319 16 L HA 0.941 5.543 4.340 0.009 -0.257 0.281 16 L C -1.996 174.867 176.870 -0.012 0.000 1.005 16 L CA -1.483 53.364 54.840 0.013 0.000 0.828 16 L CB 2.949 45.026 42.059 0.029 0.000 1.227 16 L HN -0.210 8.026 8.230 0.010 0.000 0.415 17 I N 7.299 127.856 120.570 -0.022 0.000 2.353 17 I HA 0.212 4.384 4.170 0.002 0.000 0.293 17 I C -1.473 174.619 176.117 -0.043 0.000 0.992 17 I CA -1.661 59.634 61.300 -0.008 0.000 1.268 17 I CB 1.654 39.676 38.000 0.037 0.000 1.387 17 I HN 0.838 8.923 8.210 -0.035 0.104 0.478 18 R N 7.586 128.062 120.500 -0.040 0.000 2.310 18 R HA 0.514 5.086 4.340 -0.076 -0.278 0.316 18 R C -1.450 174.805 176.300 -0.076 0.000 1.004 18 R CA -1.609 54.452 56.100 -0.065 0.000 0.900 18 R CB 0.686 30.947 30.300 -0.065 0.000 1.152 18 R HN 0.378 8.633 8.270 -0.026 0.000 0.513 19 R N 5.939 126.394 120.500 -0.075 0.000 2.229 19 R HA 0.433 4.720 4.340 -0.089 0.000 0.332 19 R C -1.097 175.121 176.300 -0.137 0.000 0.989 19 R CA -2.828 53.222 56.100 -0.082 0.000 0.842 19 R CB 1.703 31.988 30.300 -0.025 0.000 1.119 19 R HN 0.220 8.346 8.270 -0.069 0.102 0.456 20 P HA -0.143 4.141 4.420 -0.227 0.000 0.215 20 P C -1.562 175.664 177.300 -0.123 0.000 1.157 20 P CA 1.727 64.644 63.100 -0.306 0.000 0.868 20 P CB 0.210 31.464 31.700 -0.744 0.000 0.788 21 D N -9.308 111.084 120.400 -0.014 0.000 2.792 21 D HA -0.023 4.630 4.640 0.022 0.000 0.335 21 D C -0.682 175.692 176.300 0.122 0.000 1.353 21 D CA -1.061 52.983 54.000 0.073 0.000 0.839 21 D CB 1.255 42.117 40.800 0.102 0.000 1.396 21 D HN -0.913 7.454 8.370 -0.005 0.000 0.479 22 L N -2.931 118.336 121.223 0.073 0.000 2.465 22 L HA -0.172 4.184 4.340 0.028 0.000 0.224 22 L C 1.613 178.504 176.870 0.036 0.000 1.145 22 L CA 2.095 56.957 54.840 0.037 0.000 0.834 22 L CB -0.238 41.820 42.059 -0.001 0.000 0.944 22 L HN 0.221 8.485 8.230 0.056 0.000 0.451 23 R N -1.801 118.736 120.500 0.062 0.000 2.276 23 R HA -0.108 4.203 4.340 -0.049 0.000 0.196 23 R C 0.382 176.616 176.300 -0.111 0.000 0.961 23 R CA 1.233 57.310 56.100 -0.038 0.000 1.024 23 R CB 0.487 30.736 30.300 -0.084 0.000 0.940 23 R HN 0.095 8.769 8.270 0.123 -0.330 0.480 24 Y N 0.544 120.827 120.300 -0.028 0.000 2.751 24 Y HA 0.015 4.552 4.550 -0.022 0.000 0.333 24 Y C -1.365 174.515 175.900 -0.033 0.000 1.122 24 Y CA -0.796 57.289 58.100 -0.025 0.000 1.367 24 Y CB -1.567 36.882 38.460 -0.018 0.000 1.242 24 Y HN -0.626 7.669 8.280 0.300 0.165 0.505 25 Q N 2.883 122.710 119.800 0.045 0.000 2.382 25 Q HA -0.047 4.291 4.340 -0.003 0.000 0.229 25 Q C 0.796 176.798 176.000 0.004 0.000 1.006 25 Q CA -0.342 55.458 55.803 -0.005 0.000 0.916 25 Q CB 1.103 29.806 28.738 -0.058 0.000 1.235 25 Q HN -0.489 7.773 8.270 -0.014 0.000 0.512 26 L N -0.128 121.058 121.223 -0.061 0.000 2.021 26 L HA -0.335 4.043 4.340 0.064 0.000 0.215 26 L C 1.910 178.818 176.870 0.062 0.000 1.074 26 L CA 2.354 57.173 54.840 -0.035 0.000 0.760 26 L CB -1.054 40.792 42.059 -0.354 0.000 0.889 26 L HN 0.450 8.610 8.230 -0.116 0.000 0.433 27 G N -7.039 101.749 108.800 -0.021 0.000 2.144 27 G HA2 -0.300 3.671 3.960 0.018 0.000 0.218 27 G HA3 -0.300 3.720 3.960 0.101 0.000 0.218 27 G C -1.681 173.304 174.900 0.142 0.000 0.988 27 G CA 0.561 45.696 45.100 0.059 0.000 0.659 27 G HN -0.018 8.195 8.290 -0.127 0.000 0.522 28 F N -3.913 116.032 119.950 -0.007 0.000 2.588 28 F HA 0.852 5.460 4.527 -0.010 -0.087 0.310 28 F C -2.332 173.461 175.800 -0.012 0.000 1.082 28 F CA -3.419 54.574 58.000 -0.011 0.000 0.929 28 F CB 3.075 42.066 39.000 -0.016 0.000 1.254 28 F HN -0.768 7.331 8.300 -0.266 0.041 0.455 29 S N 3.044 118.814 115.700 0.117 0.000 2.438 29 S HA 0.271 4.684 4.470 -0.095 0.000 0.293 29 S C -1.853 172.817 174.600 0.116 0.000 1.141 29 S CA 0.005 58.218 58.200 0.022 0.000 1.080 29 S CB 0.930 64.153 63.200 0.038 0.000 0.978 29 S HN 0.743 9.060 8.310 0.209 0.118 0.479 30 V N 4.852 124.775 119.914 0.015 0.000 2.680 30 V HA 0.398 4.781 4.120 0.170 -0.161 0.309 30 V C -1.187 174.880 176.094 -0.044 0.000 1.052 30 V CA -2.189 60.160 62.300 0.082 0.000 0.908 30 V CB 4.155 36.072 31.823 0.155 0.000 1.001 30 V HN 0.498 8.623 8.190 -0.110 0.000 0.431 31 Q N 7.275 127.067 119.800 -0.014 0.000 2.303 31 Q HA 0.327 4.542 4.340 -0.208 0.000 0.267 31 Q C -0.113 175.877 176.000 -0.017 0.000 1.011 31 Q CA -1.260 54.515 55.803 -0.047 0.000 0.740 31 Q CB 1.604 30.375 28.738 0.056 0.000 1.250 31 Q HN 1.016 9.200 8.270 0.042 0.112 0.458 32 N N 3.821 122.471 118.700 -0.082 0.000 2.778 32 N HA -0.327 4.440 4.740 0.045 0.000 0.249 32 N C -0.450 175.072 175.510 0.020 0.000 1.069 32 N CA 1.354 54.420 53.050 0.027 0.000 0.831 32 N CB -1.084 37.459 38.487 0.093 0.000 1.142 32 N HN 0.731 8.904 8.380 -0.345 0.000 0.573 33 G N -8.375 100.429 108.800 0.007 0.000 2.184 33 G HA2 -0.356 3.641 3.960 0.063 0.000 0.206 33 G HA3 -0.356 3.630 3.960 0.044 0.000 0.206 33 G C -1.937 173.004 174.900 0.069 0.000 0.995 33 G CA -0.137 44.991 45.100 0.047 0.000 0.651 33 G HN -0.072 8.131 8.290 -0.033 0.067 0.511 34 I N 2.185 122.793 120.570 0.063 0.000 2.339 34 I HA 0.505 4.908 4.170 0.071 -0.191 0.290 34 I C -0.509 175.667 176.117 0.099 0.000 0.994 34 I CA -1.528 59.815 61.300 0.070 0.000 1.191 34 I CB 1.234 39.265 38.000 0.052 0.000 1.343 34 I HN -0.150 7.903 8.210 0.046 0.185 0.458 35 I N 6.873 127.507 120.570 0.107 0.000 2.581 35 I HA -0.093 4.380 4.170 0.254 -0.151 0.285 35 I C 0.348 176.524 176.117 0.099 0.000 1.129 35 I CA 1.678 63.057 61.300 0.133 0.000 1.397 35 I CB -0.816 37.186 38.000 0.002 0.000 1.399 35 I HN 0.995 9.255 8.210 0.083 0.000 0.537 36 C N 9.417 128.784 119.300 0.111 0.000 2.558 36 C HA 0.020 4.518 4.460 0.063 0.000 0.288 36 C C -0.483 174.548 174.990 0.069 0.000 1.338 36 C CA -0.319 58.745 59.018 0.076 0.000 1.760 36 C CB 1.244 29.023 27.740 0.066 0.000 2.159 36 C HN 0.990 9.200 8.230 0.149 0.109 0.518 37 S N -2.582 113.173 115.700 0.092 0.000 2.547 37 S HA 0.200 4.702 4.470 0.053 0.000 0.270 37 S C -2.494 172.171 174.600 0.109 0.000 1.150 37 S CA 0.003 58.248 58.200 0.075 0.000 0.850 37 S CB 1.555 64.788 63.200 0.056 0.000 1.118 37 S HN -0.639 7.751 8.310 0.134 0.000 0.461 38 L N 4.388 125.657 121.223 0.076 0.000 2.410 38 L HA 0.505 5.053 4.340 0.161 -0.112 0.270 38 L C -1.946 174.960 176.870 0.061 0.000 0.983 38 L CA -0.423 54.471 54.840 0.089 0.000 0.822 38 L CB 3.927 46.007 42.059 0.034 0.000 1.285 38 L HN 0.181 8.441 8.230 0.050 0.000 0.409 39 M N 6.889 126.531 119.600 0.070 0.000 2.143 39 M HA 0.169 4.669 4.480 0.034 0.000 0.348 39 M C -1.034 175.289 176.300 0.038 0.000 1.375 39 M CA -1.333 53.994 55.300 0.045 0.000 1.124 39 M CB 0.636 33.260 32.600 0.039 0.000 1.669 39 M HN 1.011 9.256 8.290 0.103 0.107 0.469 40 R N 6.919 127.434 120.500 0.025 0.000 2.442 40 R HA -0.311 4.114 4.340 0.017 -0.076 0.291 40 R C 0.854 177.167 176.300 0.021 0.000 1.069 40 R CA 0.859 56.969 56.100 0.018 0.000 1.022 40 R CB 0.043 30.349 30.300 0.011 0.000 0.976 40 R HN 0.527 8.810 8.270 0.021 0.000 0.443 41 G N 5.045 113.858 108.800 0.021 0.000 2.175 41 G HA2 -0.343 3.631 3.960 0.022 0.000 0.244 41 G HA3 -0.343 3.631 3.960 0.023 0.000 0.244 41 G C -1.101 173.822 174.900 0.039 0.000 0.982 41 G CA -0.176 44.940 45.100 0.026 0.000 0.641 41 G HN 0.939 9.684 8.290 0.018 -0.445 0.527 42 G N -0.741 108.087 108.800 0.046 0.000 2.502 42 G HA2 0.498 4.502 3.960 0.073 0.000 0.305 42 G HA3 0.498 4.500 3.960 0.070 0.000 0.305 42 G C 0.351 175.293 174.900 0.070 0.000 1.190 42 G CA -2.075 43.064 45.100 0.066 0.000 0.933 42 G HN -0.677 7.563 8.290 0.041 0.075 0.503 43 I N -2.091 118.532 120.570 0.089 0.000 2.264 43 I HA -0.457 3.742 4.170 0.049 0.000 0.248 43 I C 1.326 177.487 176.117 0.072 0.000 1.111 43 I CA 3.236 64.579 61.300 0.073 0.000 1.382 43 I CB -0.668 37.376 38.000 0.074 0.000 1.060 43 I HN 0.594 8.869 8.210 0.109 0.000 0.418 44 A N -0.720 122.172 122.820 0.119 0.000 1.933 44 A HA -0.367 4.017 4.320 0.107 0.000 0.218 44 A C 1.662 179.257 177.584 0.018 0.000 1.175 44 A CA 3.304 55.414 52.037 0.121 0.000 0.628 44 A CB -1.322 17.863 19.000 0.309 0.000 0.814 44 A HN -0.023 8.203 8.150 0.144 0.011 0.444 45 E N -1.208 119.007 120.200 0.024 0.000 2.072 45 E HA -0.280 4.049 4.350 -0.035 0.000 0.191 45 E C 2.699 179.290 176.600 -0.016 0.000 0.985 45 E CA 2.629 59.024 56.400 -0.009 0.000 0.801 45 E CB -0.065 29.638 29.700 0.005 0.000 0.750 45 E HN -0.527 7.754 8.360 0.052 0.110 0.452 46 R N -3.077 117.423 120.500 0.000 0.000 2.115 46 R HA -0.172 4.164 4.340 -0.008 0.000 0.230 46 R C 2.098 178.390 176.300 -0.013 0.000 1.111 46 R CA 1.994 58.092 56.100 -0.004 0.000 0.976 46 R CB 0.004 30.306 30.300 0.003 0.000 0.870 46 R HN -0.625 7.569 8.270 0.016 0.086 0.445 47 G N -5.290 103.503 108.800 -0.013 0.000 2.448 47 G HA2 -0.018 4.141 3.960 -0.014 0.000 0.218 47 G HA3 -0.018 3.908 3.960 -0.016 0.025 0.218 47 G C -0.575 174.299 174.900 -0.044 0.000 1.135 47 G CA 0.283 45.370 45.100 -0.021 0.000 0.784 47 G HN -0.035 8.032 8.290 -0.001 0.222 0.543 48 G N -1.609 107.151 108.800 -0.067 0.000 2.135 48 G HA2 -0.269 3.641 3.960 -0.083 0.000 0.183 48 G HA3 -0.269 3.649 3.960 -0.070 0.000 0.183 48 G C -0.269 174.530 174.900 -0.167 0.000 1.004 48 G CA -0.521 44.524 45.100 -0.091 0.000 0.677 48 G HN -0.658 7.451 8.290 -0.060 0.144 0.512 49 V N 1.497 121.289 119.914 -0.202 0.000 2.614 49 V HA -0.109 3.784 4.120 -0.377 0.000 0.291 49 V C -0.913 174.982 176.094 -0.332 0.000 1.049 49 V CA 0.191 62.289 62.300 -0.336 0.000 1.038 49 V CB 0.113 31.667 31.823 -0.449 0.000 0.980 49 V HN 0.005 8.105 8.190 -0.150 0.000 0.481 50 R N 5.899 126.114 120.500 -0.474 0.000 2.725 50 R HA 0.211 4.408 4.340 -0.239 0.000 0.277 50 R C -1.426 174.693 176.300 -0.302 0.000 0.987 50 R CA -2.483 53.380 56.100 -0.395 0.000 0.901 50 R CB 3.187 33.207 30.300 -0.468 0.000 1.207 50 R HN 0.324 8.228 8.270 -0.611 0.000 0.463 51 V N 0.761 120.598 119.914 -0.129 0.000 2.740 51 V HA -0.308 3.801 4.120 -0.019 0.000 0.303 51 V C 0.758 176.883 176.094 0.051 0.000 1.054 51 V CA 1.233 63.518 62.300 -0.025 0.000 1.106 51 V CB -0.073 31.750 31.823 0.001 0.000 0.957 51 V HN 0.047 8.170 8.190 -0.112 0.000 0.486 52 G N 6.403 115.255 108.800 0.088 0.000 2.142 52 G HA2 -0.295 3.710 3.960 0.075 0.000 0.225 52 G HA3 -0.295 3.733 3.960 0.114 0.000 0.225 52 G C -1.723 173.292 174.900 0.192 0.000 1.015 52 G CA 0.178 45.348 45.100 0.117 0.000 0.716 52 G HN 0.517 8.847 8.290 0.067 0.000 0.508 53 H N -1.322 117.725 119.070 -0.039 0.000 2.524 53 H HA 0.499 5.199 4.556 -0.037 -0.166 0.353 53 H C -1.943 173.361 175.328 -0.039 0.000 1.136 53 H CA -1.417 54.600 56.048 -0.051 0.000 1.193 53 H CB 3.731 33.440 29.762 -0.089 0.000 1.558 53 H HN -0.745 7.605 8.280 0.169 0.032 0.515 54 R N 3.545 124.063 120.500 0.030 0.000 2.295 54 R HA 0.627 5.180 4.340 0.043 -0.187 0.324 54 R C -0.757 175.558 176.300 0.026 0.000 0.968 54 R CA -1.870 54.244 56.100 0.023 0.000 0.837 54 R CB 1.866 32.164 30.300 -0.005 0.000 1.133 54 R HN 0.895 9.019 8.270 -0.054 0.113 0.450 55 I N 7.119 127.715 120.570 0.044 0.000 2.505 55 I HA -0.133 4.185 4.170 0.038 -0.126 0.287 55 I C 0.021 176.161 176.117 0.040 0.000 1.104 55 I CA -0.043 61.286 61.300 0.048 0.000 1.387 55 I CB -1.795 36.258 38.000 0.088 0.000 1.404 55 I HN 1.047 9.178 8.210 0.058 0.113 0.528 56 I N 2.088 122.677 120.570 0.030 0.000 3.854 56 I HA 0.293 4.478 4.170 0.026 0.000 0.312 56 I C -1.034 175.102 176.117 0.031 0.000 1.273 56 I CA -0.549 60.765 61.300 0.024 0.000 1.298 56 I CB 1.876 39.881 38.000 0.009 0.000 1.071 56 I HN 0.970 9.080 8.210 0.028 0.117 0.428 57 E N -1.524 118.700 120.200 0.040 0.000 2.372 57 E HA 0.478 5.097 4.350 0.043 -0.243 0.279 57 E C -2.175 174.462 176.600 0.061 0.000 0.946 57 E CA -1.035 55.392 56.400 0.045 0.000 0.769 57 E CB 4.074 33.797 29.700 0.038 0.000 1.230 57 E HN -0.778 7.608 8.360 0.043 0.000 0.442 58 I N 2.414 123.023 120.570 0.065 0.000 2.500 58 I HA 0.398 4.762 4.170 0.084 -0.144 0.286 58 I C -0.492 175.670 176.117 0.075 0.000 1.063 58 I CA -0.847 60.498 61.300 0.075 0.000 1.062 58 I CB 3.203 41.246 38.000 0.071 0.000 1.223 58 I HN 0.935 9.072 8.210 0.058 0.108 0.435 59 N N 8.104 126.862 118.700 0.097 0.000 2.696 59 N HA -0.404 4.447 4.740 0.186 0.000 0.249 59 N C -0.058 175.513 175.510 0.101 0.000 1.090 59 N CA 1.463 54.581 53.050 0.113 0.000 0.716 59 N CB -1.418 37.107 38.487 0.064 0.000 1.020 59 N HN 1.238 9.577 8.380 0.110 0.107 0.548 60 G N -5.396 103.455 108.800 0.086 0.000 2.179 60 G HA2 -0.414 3.570 3.960 0.041 0.000 0.220 60 G HA3 -0.414 3.579 3.960 0.054 0.000 0.220 60 G C -1.674 173.250 174.900 0.041 0.000 0.990 60 G CA -0.158 44.975 45.100 0.054 0.000 0.646 60 G HN 0.538 8.844 8.290 0.090 0.038 0.517 61 Q N -0.107 119.720 119.800 0.045 0.000 2.331 61 Q HA 0.344 4.702 4.340 0.031 0.000 0.267 61 Q C -0.893 175.129 176.000 0.037 0.000 1.006 61 Q CA -2.299 53.526 55.803 0.037 0.000 0.818 61 Q CB 1.986 30.747 28.738 0.038 0.000 1.276 61 Q HN -0.205 7.928 8.270 0.054 0.170 0.450 62 S N 5.755 121.473 115.700 0.029 0.000 2.466 62 S HA 0.042 4.676 4.470 0.030 -0.146 0.286 62 S C 0.432 175.051 174.600 0.031 0.000 1.221 62 S CA 1.265 59.481 58.200 0.028 0.000 1.091 62 S CB 0.204 63.416 63.200 0.020 0.000 0.956 62 S HN 0.634 8.959 8.310 0.025 0.000 0.501 63 V N 3.170 123.105 119.914 0.036 0.000 3.444 63 V HA 0.311 4.454 4.120 0.037 0.000 0.308 63 V C 0.458 176.573 176.094 0.036 0.000 1.371 63 V CA -0.331 61.992 62.300 0.039 0.000 1.141 63 V CB 0.127 31.979 31.823 0.049 0.000 1.037 63 V HN 0.319 8.437 8.190 0.038 0.096 0.433 64 V N 2.844 122.776 119.914 0.030 0.000 2.970 64 V HA -0.141 3.996 4.120 0.029 0.000 0.260 64 V C -0.179 175.930 176.094 0.025 0.000 1.100 64 V CA 1.703 64.018 62.300 0.026 0.000 1.122 64 V CB 0.129 31.963 31.823 0.018 0.000 0.721 64 V HN -0.579 7.531 8.190 0.028 0.096 0.483 65 A N -2.519 120.316 122.820 0.025 0.000 2.538 65 A HA 0.284 4.618 4.320 0.023 0.000 0.269 65 A C -0.704 176.897 177.584 0.028 0.000 1.231 65 A CA -0.150 51.901 52.037 0.024 0.000 0.948 65 A CB 0.341 19.352 19.000 0.018 0.000 1.110 65 A HN -0.148 7.971 8.150 0.025 0.046 0.529 66 T N 3.740 118.314 114.554 0.033 0.000 2.882 66 T HA 0.289 4.658 4.350 0.033 0.000 0.287 66 T C -2.361 172.367 174.700 0.048 0.000 0.992 66 T CA -1.556 60.566 62.100 0.038 0.000 1.076 66 T CB 0.762 69.655 68.868 0.041 0.000 0.961 66 T HN -0.590 7.474 8.240 0.034 0.197 0.490 67 P HA 0.079 4.546 4.420 0.077 0.000 0.274 67 P C 0.267 177.637 177.300 0.116 0.000 1.246 67 P CA -0.879 62.267 63.100 0.076 0.000 0.795 67 P CB 1.450 33.185 31.700 0.059 0.000 1.006 68 H N 2.663 121.748 119.070 0.025 0.000 2.267 68 H HA -0.594 3.983 4.556 0.035 0.000 0.291 68 H C 1.902 177.249 175.328 0.032 0.000 1.094 68 H CA 5.127 61.192 56.048 0.029 0.000 1.227 68 H CB 0.449 30.224 29.762 0.022 0.000 1.351 68 H HN 0.633 9.038 8.280 0.208 0.000 0.483 69 E N -1.609 118.770 120.200 0.298 0.000 2.038 69 E HA -0.373 4.159 4.350 0.304 0.000 0.195 69 E C 2.548 179.233 176.600 0.142 0.000 1.000 69 E CA 3.640 60.168 56.400 0.213 0.000 0.803 69 E CB -0.363 29.397 29.700 0.100 0.000 0.750 69 E HN 0.460 8.966 8.360 0.244 0.000 0.448 70 K N -1.049 119.409 120.400 0.097 0.000 2.009 70 K HA -0.273 4.097 4.320 0.083 0.000 0.210 70 K C 2.556 179.217 176.600 0.101 0.000 1.049 70 K CA 3.057 59.394 56.287 0.084 0.000 0.929 70 K CB -0.678 31.853 32.500 0.051 0.000 0.714 70 K HN -0.613 7.691 8.250 0.090 0.000 0.440 71 I N -0.629 119.984 120.570 0.071 0.000 2.151 71 I HA -0.521 3.682 4.170 0.056 0.000 0.243 71 I C 2.028 178.163 176.117 0.030 0.000 1.080 71 I CA 4.014 65.343 61.300 0.047 0.000 1.339 71 I CB -0.192 37.822 38.000 0.024 0.000 1.039 71 I HN 0.092 8.344 8.210 0.071 0.000 0.409 72 V N -0.461 119.462 119.914 0.014 0.000 2.453 72 V HA -0.509 3.570 4.120 -0.069 0.000 0.247 72 V C 1.636 177.749 176.094 0.032 0.000 1.048 72 V CA 4.792 67.083 62.300 -0.015 0.000 1.049 72 V CB -0.472 31.335 31.823 -0.026 0.000 0.672 72 V HN 0.001 8.201 8.190 0.027 0.006 0.457 73 H N 1.062 120.132 119.070 0.000 0.000 2.389 73 H HA -0.245 4.311 4.556 -0.001 0.000 0.299 73 H C 2.514 177.842 175.328 0.001 0.000 1.081 73 H CA 4.144 60.195 56.048 0.004 0.000 1.345 73 H CB 0.303 30.075 29.762 0.016 0.000 1.393 73 H HN 0.007 8.207 8.280 0.194 0.196 0.520 74 I N -0.407 120.224 120.570 0.102 0.000 2.202 74 I HA -0.564 3.641 4.170 0.058 0.000 0.242 74 I C 1.628 177.741 176.117 -0.007 0.000 1.091 74 I CA 4.360 65.691 61.300 0.051 0.000 1.368 74 I CB 0.043 38.087 38.000 0.074 0.000 1.058 74 I HN 0.248 8.546 8.210 0.147 0.000 0.410 75 L N -1.795 119.423 121.223 -0.008 0.000 2.046 75 L HA -0.466 3.873 4.340 -0.001 0.000 0.208 75 L C 2.637 179.465 176.870 -0.070 0.000 1.077 75 L CA 3.195 58.018 54.840 -0.029 0.000 0.747 75 L CB -0.457 41.572 42.059 -0.049 0.000 0.896 75 L HN -0.306 7.929 8.230 0.009 0.000 0.432 76 S N -2.975 112.664 115.700 -0.101 0.000 2.419 76 S HA -0.287 4.119 4.470 -0.106 0.000 0.233 76 S C 0.964 175.487 174.600 -0.128 0.000 1.016 76 S CA 3.104 61.230 58.200 -0.123 0.000 0.974 76 S CB -0.206 62.907 63.200 -0.145 0.000 0.786 76 S HN 0.348 8.496 8.310 -0.091 0.108 0.492 77 N N -1.596 117.017 118.700 -0.144 0.000 2.220 77 N HA 0.014 4.688 4.740 -0.110 0.000 0.195 77 N C -1.129 174.344 175.510 -0.062 0.000 1.123 77 N CA 0.211 53.187 53.050 -0.122 0.000 0.874 77 N CB 1.767 40.148 38.487 -0.177 0.000 0.995 77 N HN -0.627 7.521 8.380 -0.140 0.148 0.498 78 A N 0.447 123.240 122.820 -0.045 0.000 2.309 78 A HA 0.293 4.599 4.320 -0.023 0.000 0.298 78 A C -2.109 175.460 177.584 -0.025 0.000 1.165 78 A CA -0.419 51.603 52.037 -0.026 0.000 0.821 78 A CB 1.265 20.258 19.000 -0.012 0.000 1.102 78 A HN -0.523 7.597 8.150 -0.051 0.000 0.500 79 V N -0.241 119.657 119.914 -0.027 0.000 3.156 79 V HA 0.186 4.290 4.120 -0.027 0.000 0.311 79 V C -0.991 175.075 176.094 -0.048 0.000 1.208 79 V CA -2.505 59.776 62.300 -0.031 0.000 1.063 79 V CB 3.239 35.047 31.823 -0.024 0.000 1.098 79 V HN 0.023 8.197 8.190 -0.027 0.000 0.452 80 G N -0.526 108.238 108.800 -0.060 0.000 2.527 80 G HA2 -0.247 3.700 3.960 -0.074 0.000 0.227 80 G HA3 -0.247 3.673 3.960 -0.066 0.000 0.227 80 G C -1.328 173.514 174.900 -0.097 0.000 1.291 80 G CA -0.187 44.869 45.100 -0.073 0.000 0.904 80 G HN 0.419 8.546 8.290 -0.062 0.126 0.577 81 E N 3.134 123.260 120.200 -0.123 0.000 2.104 81 E HA 0.213 4.628 4.350 -0.162 -0.162 0.278 81 E C -0.539 175.863 176.600 -0.329 0.000 1.127 81 E CA 0.468 56.747 56.400 -0.201 0.000 0.897 81 E CB -0.649 28.937 29.700 -0.190 0.000 1.043 81 E HN 0.136 8.435 8.360 -0.102 0.000 0.410 82 I N 6.253 126.662 120.570 -0.270 0.000 2.355 82 I HA 0.219 4.507 4.170 -0.234 -0.258 0.288 82 I C -0.798 175.195 176.117 -0.206 0.000 0.999 82 I CA -1.186 59.985 61.300 -0.216 0.000 1.163 82 I CB 2.044 40.004 38.000 -0.067 0.000 1.316 82 I HN 1.070 9.056 8.210 -0.187 0.112 0.454 83 H N 8.248 127.330 119.070 0.019 0.000 2.594 83 H HA 0.617 5.352 4.556 0.012 -0.173 0.304 83 H C -0.489 174.852 175.328 0.022 0.000 1.068 83 H CA -1.256 54.802 56.048 0.016 0.000 1.308 83 H CB 0.970 30.739 29.762 0.011 0.000 1.409 83 H HN 0.845 9.379 8.280 -0.163 -0.352 0.460 84 M N 3.902 123.576 119.600 0.124 0.000 2.662 84 M HA 0.771 5.507 4.480 0.090 -0.202 0.310 84 M C -1.145 175.195 176.300 0.066 0.000 1.204 84 M CA -1.106 54.244 55.300 0.084 0.000 0.891 84 M CB 4.609 37.246 32.600 0.061 0.000 1.732 84 M HN 0.988 9.238 8.290 0.110 0.106 0.467 85 K N 0.420 120.850 120.400 0.051 0.000 2.413 85 K HA 0.609 5.061 4.320 0.038 -0.109 0.257 85 K C -0.965 175.654 176.600 0.033 0.000 0.946 85 K CA -1.574 54.735 56.287 0.037 0.000 0.823 85 K CB 2.274 34.790 32.500 0.026 0.000 1.109 85 K HN 0.496 8.777 8.250 0.052 0.000 0.427 86 T N 1.695 116.275 114.554 0.044 0.000 2.887 86 T HA 0.995 5.578 4.350 0.031 -0.213 0.288 86 T C -0.811 173.884 174.700 -0.009 0.000 1.021 86 T CA -2.232 59.903 62.100 0.058 0.000 1.000 86 T CB 2.914 71.882 68.868 0.166 0.000 1.034 86 T HN 1.067 9.212 8.240 0.051 0.126 0.467 87 M N 0.327 119.862 119.600 -0.108 0.000 2.716 87 M HA 0.795 5.280 4.480 -0.207 -0.129 0.307 87 M C -1.974 174.034 176.300 -0.487 0.000 1.223 87 M CA -2.698 52.468 55.300 -0.223 0.000 0.871 87 M CB 2.342 34.870 32.600 -0.120 0.000 1.739 87 M HN 0.904 9.042 8.290 -0.071 0.110 0.475 88 P HA 0.002 4.005 4.420 -0.831 -0.081 0.269 88 P C -1.133 176.043 177.300 -0.207 0.000 1.461 88 P CA 0.019 62.833 63.100 -0.478 0.000 0.809 88 P CB -1.316 30.230 31.700 -0.256 0.000 1.503 89 A N -3.548 119.174 122.820 -0.163 0.000 2.945 89 A HA -0.455 3.834 4.320 -0.051 0.000 0.263 89 A C -1.139 176.417 177.584 -0.047 0.000 1.293 89 A CA 1.122 53.120 52.037 -0.065 0.000 0.944 89 A CB -1.442 17.544 19.000 -0.023 0.000 1.093 89 A HN -0.003 7.840 8.150 -0.218 0.176 0.786 90 A N 0.000 122.783 122.820 -0.062 0.000 2.254 90 A HA 0.000 4.303 4.320 -0.029 0.000 0.244 90 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 90 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 90 A HN 0.000 8.015 8.150 -0.093 0.079 0.486