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 2jvu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGSGWNADNV DPSQCIKQSG VQYTYNSGVS VCMQGLNEGK VRGVSVSGVF DATA SEQUENCE YYNDGTTSNF KGVVTPSTPV NTNQDINKTN KVGVQKYRAL TEWVGSRS 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 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.888 174.900 -0.021 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 G N -0.125 108.662 108.800 -0.021 0.000 2.406 2 G HA2 0.056 3.990 3.960 -0.043 0.000 0.251 2 G HA3 0.056 3.999 3.960 -0.029 0.000 0.251 2 G C 0.084 174.974 174.900 -0.018 0.000 1.271 2 G CA -0.404 44.678 45.100 -0.029 0.000 0.859 2 G HN -0.181 8.099 8.290 -0.017 0.000 0.540 3 S N 2.547 118.233 115.700 -0.023 0.000 2.575 3 S HA -0.018 4.459 4.470 0.010 0.000 0.215 3 S C 1.281 175.900 174.600 0.032 0.000 0.966 3 S CA -0.615 57.589 58.200 0.005 0.000 0.911 3 S CB 0.472 63.676 63.200 0.005 0.000 0.780 3 S HN 0.603 8.885 8.310 -0.046 0.000 0.514 4 G N 1.173 109.983 108.800 0.017 0.000 3.050 4 G HA2 -0.214 3.768 3.960 0.037 0.000 0.234 4 G HA3 -0.214 3.798 3.960 0.087 0.000 0.234 4 G C -1.204 173.738 174.900 0.070 0.000 1.521 4 G CA -0.530 44.603 45.100 0.055 0.000 1.090 4 G HN -0.349 7.869 8.290 -0.014 0.064 0.556 5 W N 6.134 127.411 121.300 -0.039 0.000 2.223 5 W HA -0.135 4.498 4.660 -0.044 0.000 0.334 5 W C -1.456 175.017 176.519 -0.076 0.000 1.334 5 W CA 0.454 57.767 57.345 -0.053 0.000 1.246 5 W CB 0.371 29.797 29.460 -0.056 0.000 1.184 5 W HN -0.006 8.353 8.180 0.297 0.000 0.563 6 N N 5.580 123.624 118.700 -1.093 0.000 2.410 6 N HA 0.202 4.127 4.740 -1.359 0.000 0.287 6 N C -0.194 174.476 175.510 -1.400 0.000 1.044 6 N CA -0.783 51.541 53.050 -1.211 0.000 0.881 6 N CB 3.008 41.167 38.487 -0.547 0.000 1.405 6 N HN 0.062 7.995 8.380 -0.746 0.000 0.490 7 A N 1.617 123.474 122.820 -1.605 0.000 2.272 7 A HA -0.363 3.575 4.320 -0.637 0.000 0.213 7 A C -0.498 176.753 177.584 -0.556 0.000 1.183 7 A CA 2.073 53.499 52.037 -1.018 0.000 0.719 7 A CB -0.102 18.154 19.000 -1.240 0.000 0.771 7 A HN 0.606 7.666 8.150 -1.817 0.000 0.484 8 D N -4.668 115.477 120.400 -0.425 0.000 2.277 8 D HA -0.170 4.439 4.640 -0.052 0.000 0.208 8 D C 0.918 177.186 176.300 -0.053 0.000 0.962 8 D CA 1.508 55.415 54.000 -0.156 0.000 0.865 8 D CB -0.279 40.424 40.800 -0.162 0.000 0.939 8 D HN 0.181 8.081 8.370 -0.573 0.126 0.510 9 N N -2.512 116.135 118.700 -0.089 0.000 2.398 9 N HA 0.044 4.793 4.740 0.015 0.000 0.188 9 N C -0.796 174.778 175.510 0.107 0.000 1.122 9 N CA 0.839 53.894 53.050 0.008 0.000 0.866 9 N CB 1.045 39.527 38.487 -0.007 0.000 0.970 9 N HN -0.108 7.999 8.380 -0.219 0.142 0.462 10 V N -0.057 119.970 119.914 0.188 0.000 2.417 10 V HA 0.072 4.341 4.120 0.249 0.000 0.291 10 V C -1.397 174.944 176.094 0.411 0.000 1.024 10 V CA -1.602 60.898 62.300 0.334 0.000 0.861 10 V CB 1.506 33.633 31.823 0.508 0.000 0.985 10 V HN -0.874 7.213 8.190 0.132 0.183 0.436 11 D N 7.485 128.029 120.400 0.241 0.000 2.351 11 D HA 0.208 4.940 4.640 0.153 0.000 0.251 11 D C -0.389 175.924 176.300 0.021 0.000 1.137 11 D CA -2.660 51.421 54.000 0.135 0.000 0.879 11 D CB 2.185 43.022 40.800 0.061 0.000 1.181 11 D HN 0.534 9.016 8.370 0.187 0.000 0.448 12 P HA 0.043 3.979 4.420 -0.806 0.000 0.233 12 P C 0.480 177.583 177.300 -0.328 0.000 1.167 12 P CA 0.874 63.627 63.100 -0.579 0.000 0.770 12 P CB 0.481 31.664 31.700 -0.861 0.000 0.837 13 S N -0.327 115.269 115.700 -0.172 0.000 2.423 13 S HA -0.330 4.073 4.470 -0.112 0.000 0.231 13 S C 1.049 175.602 174.600 -0.079 0.000 1.014 13 S CA 3.643 61.782 58.200 -0.103 0.000 0.965 13 S CB -0.456 62.714 63.200 -0.049 0.000 0.785 13 S HN 0.653 9.370 8.310 -0.128 -0.484 0.495 14 Q N -0.127 119.628 119.800 -0.074 0.000 2.402 14 Q HA 0.006 4.324 4.340 -0.037 0.000 0.206 14 Q C 1.082 177.025 176.000 -0.095 0.000 0.919 14 Q CA 1.493 57.266 55.803 -0.050 0.000 0.923 14 Q CB 0.488 29.221 28.738 -0.010 0.000 1.048 14 Q HN -0.764 7.443 8.270 -0.071 0.022 0.515 15 C N -1.490 117.709 119.300 -0.168 0.000 2.435 15 C HA -0.110 4.226 4.460 -0.206 0.000 0.279 15 C C -0.606 174.179 174.990 -0.343 0.000 1.321 15 C CA 0.792 59.644 59.018 -0.277 0.000 1.752 15 C CB 0.310 27.793 27.740 -0.428 0.000 1.959 15 C HN -0.430 7.542 8.230 -0.189 0.144 0.500 16 I N -7.036 113.395 120.570 -0.233 0.000 2.433 16 I HA 0.556 4.849 4.170 -0.150 -0.213 0.292 16 I C -1.518 174.604 176.117 0.009 0.000 1.001 16 I CA -1.579 59.651 61.300 -0.117 0.000 1.119 16 I CB 2.016 39.968 38.000 -0.079 0.000 1.289 16 I HN -0.983 7.086 8.210 -0.209 0.016 0.438 17 K N 4.938 125.363 120.400 0.043 0.000 2.207 17 K HA 0.449 4.798 4.320 0.049 0.000 0.255 17 K C -0.766 175.861 176.600 0.044 0.000 0.941 17 K CA -1.814 54.499 56.287 0.043 0.000 0.825 17 K CB 3.309 35.807 32.500 -0.002 0.000 1.119 17 K HN -0.366 7.941 8.250 0.027 -0.041 0.430 18 Q N 3.178 122.956 119.800 -0.037 0.000 2.278 18 Q HA 0.505 4.734 4.340 -0.446 -0.156 0.257 18 Q C -0.467 175.411 176.000 -0.203 0.000 0.928 18 Q CA -0.875 54.753 55.803 -0.292 0.000 0.932 18 Q CB 0.998 29.479 28.738 -0.429 0.000 1.221 18 Q HN 0.309 8.577 8.270 -0.004 0.000 0.434 19 S N 5.794 121.373 115.700 -0.202 0.000 2.498 19 S HA 0.274 4.680 4.470 -0.107 0.000 0.317 19 S C 0.192 174.709 174.600 -0.139 0.000 1.090 19 S CA -0.227 57.897 58.200 -0.127 0.000 1.089 19 S CB 1.591 64.744 63.200 -0.078 0.000 0.997 19 S HN 0.443 8.603 8.310 -0.250 0.000 0.470 20 G N 7.462 116.191 108.800 -0.118 0.000 2.774 20 G HA2 -0.361 3.543 3.960 -0.095 0.000 0.342 20 G HA3 -0.361 3.548 3.960 -0.086 0.000 0.342 20 G C -0.449 174.369 174.900 -0.137 0.000 1.185 20 G CA 2.091 47.127 45.100 -0.106 0.000 0.956 20 G HN 0.774 9.001 8.290 -0.105 0.000 0.561 21 V N -1.463 118.377 119.914 -0.122 0.000 2.909 21 V HA 0.320 4.356 4.120 -0.141 0.000 0.362 21 V C -2.186 173.830 176.094 -0.129 0.000 1.356 21 V CA -0.870 61.361 62.300 -0.115 0.000 1.195 21 V CB 0.470 32.261 31.823 -0.054 0.000 1.256 21 V HN -0.242 7.888 8.190 -0.099 0.000 0.567 22 Q N 0.514 120.201 119.800 -0.189 0.000 2.413 22 Q HA 0.611 5.052 4.340 -0.052 -0.132 0.276 22 Q C -2.084 173.773 176.000 -0.238 0.000 1.099 22 Q CA -1.757 53.969 55.803 -0.128 0.000 0.814 22 Q CB 5.150 33.857 28.738 -0.051 0.000 1.379 22 Q HN 0.185 8.156 8.270 -0.211 0.173 0.436 23 Y N 1.378 121.697 120.300 0.033 0.000 2.377 23 Y HA 0.449 5.013 4.550 0.023 0.000 0.339 23 Y C 0.008 175.935 175.900 0.045 0.000 1.011 23 Y CA -1.421 56.700 58.100 0.035 0.000 1.093 23 Y CB 3.226 41.715 38.460 0.049 0.000 1.201 23 Y HN -0.046 8.333 8.280 0.166 0.000 0.455 24 T N -0.585 114.095 114.554 0.210 0.000 2.909 24 T HA 0.363 4.818 4.350 0.176 0.000 0.299 24 T C -2.002 172.797 174.700 0.165 0.000 1.073 24 T CA -2.209 59.988 62.100 0.162 0.000 0.999 24 T CB 3.003 71.931 68.868 0.099 0.000 1.098 24 T HN -0.061 8.304 8.240 0.209 0.000 0.477 25 Y N 3.976 124.315 120.300 0.065 0.000 2.393 25 Y HA -0.050 4.525 4.550 0.042 0.000 0.338 25 Y C -0.851 175.076 175.900 0.045 0.000 1.029 25 Y CA 0.639 58.769 58.100 0.049 0.000 1.239 25 Y CB 0.838 39.326 38.460 0.047 0.000 1.170 25 Y HN 0.400 8.854 8.280 0.292 0.000 0.515 26 N N 9.153 127.679 118.700 -0.289 0.000 2.605 26 N HA 0.019 4.762 4.740 0.006 0.000 0.258 26 N C 0.264 175.760 175.510 -0.024 0.000 1.156 26 N CA 0.480 53.463 53.050 -0.111 0.000 1.008 26 N CB -0.598 37.804 38.487 -0.142 0.000 1.354 26 N HN 0.139 8.181 8.380 -0.562 0.000 0.509 27 S N 2.984 118.815 115.700 0.218 0.000 2.522 27 S HA -0.056 4.650 4.470 0.395 0.000 0.227 27 S C 0.975 175.649 174.600 0.124 0.000 0.986 27 S CA 1.442 59.806 58.200 0.273 0.000 0.929 27 S CB 0.295 63.647 63.200 0.253 0.000 0.769 27 S HN -0.458 7.993 8.310 0.236 0.000 0.529 28 G N 0.090 108.936 108.800 0.076 0.000 2.708 28 G HA2 -0.074 3.913 3.960 0.045 0.000 0.210 28 G HA3 -0.074 3.907 3.960 0.034 0.000 0.210 28 G C -0.646 174.273 174.900 0.033 0.000 1.141 28 G CA -0.205 44.922 45.100 0.045 0.000 0.788 28 G HN 0.167 8.452 8.290 0.074 0.049 0.531 29 V N 2.203 122.139 119.914 0.035 0.000 2.394 29 V HA 0.195 4.327 4.120 0.020 0.000 0.282 29 V C 0.478 176.592 176.094 0.035 0.000 1.031 29 V CA -2.588 59.728 62.300 0.026 0.000 0.881 29 V CB 0.343 32.175 31.823 0.015 0.000 0.982 29 V HN -0.954 7.163 8.190 0.046 0.101 0.451 30 S N 8.568 124.276 115.700 0.013 0.000 2.370 30 S HA -0.328 4.135 4.470 -0.011 0.000 0.226 30 S C 1.282 175.857 174.600 -0.043 0.000 1.033 30 S CA 3.389 61.580 58.200 -0.016 0.000 1.011 30 S CB -0.240 62.941 63.200 -0.032 0.000 0.852 30 S HN 0.645 8.961 8.310 0.011 0.000 0.457 31 V N -1.298 118.606 119.914 -0.017 0.000 2.343 31 V HA -0.255 3.917 4.120 -0.184 -0.162 0.247 31 V C 2.059 178.185 176.094 0.053 0.000 1.051 31 V CA 2.895 65.178 62.300 -0.029 0.000 1.036 31 V CB -1.434 30.447 31.823 0.097 0.000 0.654 31 V HN -0.297 7.899 8.190 0.010 0.000 0.451 32 C N -0.106 119.286 119.300 0.154 0.000 2.429 32 C HA -0.267 4.502 4.460 0.516 0.000 0.277 32 C C 2.631 177.823 174.990 0.336 0.000 1.262 32 C CA 3.595 62.798 59.018 0.309 0.000 1.733 32 C CB -1.739 26.062 27.740 0.102 0.000 2.010 32 C HN -0.004 8.291 8.230 0.109 0.000 0.483 33 M N -2.362 117.350 119.600 0.187 0.000 2.558 33 M HA -0.034 4.538 4.480 0.154 0.000 0.255 33 M C 2.208 178.475 176.300 -0.055 0.000 1.113 33 M CA -0.074 55.288 55.300 0.103 0.000 1.097 33 M CB -1.817 30.827 32.600 0.072 0.000 1.426 33 M HN -0.487 7.883 8.290 0.133 0.000 0.488 34 Q N 2.387 122.083 119.800 -0.173 0.000 2.050 34 Q HA -0.343 3.800 4.340 -0.328 0.000 0.202 34 Q C 2.385 178.053 176.000 -0.554 0.000 0.980 34 Q CA 3.782 59.325 55.803 -0.433 0.000 0.840 34 Q CB -0.240 28.071 28.738 -0.711 0.000 0.898 34 Q HN 0.265 8.289 8.270 -0.117 0.176 0.424 35 G N -1.780 106.717 108.800 -0.505 0.000 2.395 35 G HA2 -0.229 3.498 3.960 -0.388 0.000 0.214 35 G HA3 -0.229 3.723 3.960 -0.013 0.000 0.214 35 G C 0.797 175.682 174.900 -0.025 0.000 1.177 35 G CA 1.361 46.312 45.100 -0.248 0.000 0.794 35 G HN -0.646 7.427 8.290 -0.361 0.000 0.532 36 L N 1.735 122.981 121.223 0.037 0.000 2.046 36 L HA -0.257 4.116 4.340 0.055 0.000 0.208 36 L C 2.608 179.468 176.870 -0.016 0.000 1.077 36 L CA 2.859 57.719 54.840 0.033 0.000 0.747 36 L CB 0.164 42.232 42.059 0.014 0.000 0.896 36 L HN -0.685 7.593 8.230 0.080 0.000 0.432 37 N N -0.776 117.896 118.700 -0.047 0.000 2.188 37 N HA -0.239 4.479 4.740 -0.038 0.000 0.184 37 N C 1.261 176.743 175.510 -0.047 0.000 1.018 37 N CA 2.419 55.438 53.050 -0.052 0.000 0.858 37 N CB 0.178 38.621 38.487 -0.072 0.000 0.989 37 N HN 0.477 8.690 8.380 -0.062 0.131 0.426 38 E N -2.231 117.931 120.200 -0.063 0.000 2.482 38 E HA -0.040 4.295 4.350 -0.024 0.000 0.196 38 E C 0.236 176.844 176.600 0.013 0.000 1.047 38 E CA 0.122 56.508 56.400 -0.025 0.000 0.869 38 E CB 0.009 29.698 29.700 -0.018 0.000 0.836 38 E HN -0.546 7.672 8.360 -0.107 0.078 0.520 39 G N -1.390 107.419 108.800 0.014 0.000 2.176 39 G HA2 -0.370 3.605 3.960 0.024 0.000 0.252 39 G HA3 -0.370 3.602 3.960 0.020 0.000 0.252 39 G C 0.372 175.303 174.900 0.052 0.000 1.024 39 G CA 0.855 45.971 45.100 0.028 0.000 0.755 39 G HN -0.455 7.635 8.290 0.001 0.201 0.507 40 K N -2.325 118.124 120.400 0.082 0.000 2.353 40 K HA 0.187 4.551 4.320 0.074 0.000 0.195 40 K C -1.166 175.500 176.600 0.110 0.000 1.031 40 K CA -0.251 56.099 56.287 0.106 0.000 1.079 40 K CB 1.242 33.856 32.500 0.190 0.000 0.857 40 K HN -0.225 8.049 8.250 0.081 0.024 0.535 41 V N -1.698 118.290 119.914 0.122 0.000 3.040 41 V HA 0.379 4.713 4.120 0.177 -0.108 0.312 41 V C -1.369 174.804 176.094 0.133 0.000 1.115 41 V CA -1.541 60.862 62.300 0.171 0.000 0.998 41 V CB 3.977 35.956 31.823 0.261 0.000 1.042 41 V HN -0.872 7.315 8.190 0.102 0.064 0.433 42 R N -0.937 119.651 120.500 0.148 0.000 2.487 42 R HA 0.197 4.565 4.340 0.046 0.000 0.272 42 R C -0.398 175.947 176.300 0.075 0.000 0.928 42 R CA -0.842 55.307 56.100 0.081 0.000 1.077 42 R CB 2.382 32.723 30.300 0.068 0.000 1.265 42 R HN 0.833 9.135 8.270 0.204 0.091 0.537 43 G N -3.244 105.658 108.800 0.171 0.000 2.302 43 G HA2 -0.099 3.992 3.960 0.219 0.000 0.276 43 G HA3 -0.099 3.916 3.960 0.093 0.000 0.276 43 G C -3.200 171.859 174.900 0.266 0.000 1.316 43 G CA -0.244 44.972 45.100 0.194 0.000 0.988 43 G HN -0.789 7.658 8.290 0.263 0.000 0.479 44 V N -0.851 119.178 119.914 0.192 0.000 2.487 44 V HA 0.455 4.674 4.120 -0.018 -0.110 0.298 44 V C -1.270 174.806 176.094 -0.030 0.000 1.028 44 V CA -1.373 60.926 62.300 -0.003 0.000 0.860 44 V CB 3.010 34.728 31.823 -0.175 0.000 0.991 44 V HN -0.467 7.869 8.190 0.242 0.000 0.427 45 S N 6.345 122.014 115.700 -0.051 0.000 2.523 45 S HA 0.185 4.632 4.470 -0.039 0.000 0.275 45 S C -1.642 172.881 174.600 -0.128 0.000 1.281 45 S CA -0.118 58.046 58.200 -0.060 0.000 1.050 45 S CB 0.864 64.043 63.200 -0.035 0.000 0.937 45 S HN -0.002 8.280 8.310 -0.046 0.000 0.492 46 V N 7.030 126.852 119.914 -0.154 0.000 2.588 46 V HA 0.884 5.088 4.120 -0.240 -0.229 0.304 46 V C -2.384 173.606 176.094 -0.173 0.000 1.042 46 V CA -2.309 59.837 62.300 -0.256 0.000 0.877 46 V CB 4.182 35.687 31.823 -0.530 0.000 0.996 46 V HN -0.107 8.017 8.190 -0.110 0.000 0.425 47 S N 7.175 122.784 115.700 -0.150 0.000 2.536 47 S HA 0.759 5.353 4.470 -0.022 -0.138 0.298 47 S C -1.258 173.280 174.600 -0.103 0.000 1.083 47 S CA -1.911 56.240 58.200 -0.082 0.000 0.995 47 S CB 2.827 65.979 63.200 -0.080 0.000 1.058 47 S HN -0.020 8.187 8.310 -0.171 0.000 0.488 48 G N 0.513 109.272 108.800 -0.069 0.000 2.638 48 G HA2 0.687 4.592 3.960 -0.386 0.000 0.302 48 G HA3 0.687 4.559 3.960 -0.146 0.000 0.302 48 G C -3.313 171.409 174.900 -0.297 0.000 1.365 48 G CA -0.308 44.650 45.100 -0.237 0.000 0.987 48 G HN 0.038 8.340 8.290 0.019 0.000 0.495 49 V N 2.672 122.275 119.914 -0.518 0.000 2.531 49 V HA 0.838 5.048 4.120 -0.205 -0.213 0.301 49 V C -1.452 174.359 176.094 -0.472 0.000 1.034 49 V CA -1.726 60.359 62.300 -0.358 0.000 0.865 49 V CB 3.259 34.944 31.823 -0.230 0.000 0.995 49 V HN -0.334 7.399 8.190 -0.762 0.000 0.424 50 F N 6.370 126.252 119.950 -0.114 0.000 2.385 50 F HA 0.246 4.774 4.527 0.002 0.000 0.360 50 F C -0.873 174.677 175.800 -0.417 0.000 1.122 50 F CA -1.175 56.725 58.000 -0.167 0.000 1.090 50 F CB 1.373 40.273 39.000 -0.167 0.000 1.150 50 F HN -0.132 8.186 8.300 0.030 0.000 0.472 51 Y N 3.984 124.187 120.300 -0.161 0.000 2.350 51 Y HA 0.086 4.620 4.550 -0.027 0.000 0.340 51 Y C -0.782 174.961 175.900 -0.262 0.000 1.006 51 Y CA -0.203 57.819 58.100 -0.129 0.000 1.166 51 Y CB 0.578 39.009 38.460 -0.049 0.000 1.168 51 Y HN -0.030 8.427 8.280 0.294 0.000 0.502 52 Y N 3.004 123.415 120.300 0.185 0.000 2.342 52 Y HA 0.272 4.908 4.550 0.143 0.000 0.334 52 Y C 1.030 177.001 175.900 0.119 0.000 1.067 52 Y CA -1.038 57.142 58.100 0.133 0.000 1.128 52 Y CB 1.231 39.737 38.460 0.077 0.000 1.200 52 Y HN 0.281 8.698 8.280 0.228 0.000 0.464 53 N N 3.140 121.983 118.700 0.237 0.000 2.513 53 N HA -0.262 4.563 4.740 0.142 0.000 0.187 53 N C 0.417 176.013 175.510 0.143 0.000 1.056 53 N CA 2.264 55.409 53.050 0.157 0.000 0.907 53 N CB -0.119 38.439 38.487 0.118 0.000 0.954 53 N HN 0.612 9.133 8.380 0.236 0.000 0.445 54 D N -2.430 118.073 120.400 0.171 0.000 2.378 54 D HA -0.064 4.624 4.640 0.080 0.000 0.227 54 D C 1.072 177.433 176.300 0.102 0.000 1.012 54 D CA 0.056 54.121 54.000 0.107 0.000 0.905 54 D CB -0.006 40.837 40.800 0.072 0.000 0.895 54 D HN -0.189 8.242 8.370 0.248 0.087 0.532 55 G N 0.788 109.668 108.800 0.134 0.000 2.147 55 G HA2 -0.363 3.675 3.960 0.129 0.000 0.244 55 G HA3 -0.363 3.648 3.960 0.085 0.000 0.244 55 G C -0.838 174.125 174.900 0.106 0.000 1.005 55 G CA 0.608 45.776 45.100 0.114 0.000 0.713 55 G HN 0.077 8.265 8.290 0.167 0.203 0.515 56 T N -1.346 113.294 114.554 0.143 0.000 2.887 56 T HA 0.323 4.712 4.350 0.066 0.000 0.288 56 T C -1.493 173.304 174.700 0.162 0.000 1.021 56 T CA -1.646 60.522 62.100 0.114 0.000 1.000 56 T CB 2.244 71.151 68.868 0.065 0.000 1.034 56 T HN -0.680 7.649 8.240 0.202 0.033 0.467 57 T N -0.313 114.269 114.554 0.047 0.000 2.893 57 T HA 0.750 5.254 4.350 -0.056 -0.188 0.293 57 T C -0.935 173.777 174.700 0.019 0.000 1.027 57 T CA -2.163 59.888 62.100 -0.082 0.000 0.988 57 T CB 2.500 71.142 68.868 -0.378 0.000 1.043 57 T HN 0.072 8.326 8.240 0.024 0.000 0.461 58 S N 3.148 118.906 115.700 0.096 0.000 2.503 58 S HA 0.194 4.726 4.470 0.102 0.000 0.301 58 S C -1.676 172.981 174.600 0.095 0.000 1.087 58 S CA -1.228 57.062 58.200 0.151 0.000 1.042 58 S CB 1.096 64.480 63.200 0.307 0.000 1.043 58 S HN -0.058 8.309 8.310 0.094 0.000 0.489 59 N N 5.660 124.411 118.700 0.085 0.000 2.448 59 N HA 0.429 5.352 4.740 0.031 -0.165 0.279 59 N C -1.479 174.103 175.510 0.119 0.000 1.025 59 N CA -0.558 52.524 53.050 0.052 0.000 0.898 59 N CB 2.311 40.785 38.487 -0.021 0.000 1.303 59 N HN 0.214 8.646 8.380 0.087 0.000 0.495 60 F N 6.643 126.608 119.950 0.024 0.000 2.449 60 F HA 0.272 4.821 4.527 0.038 0.000 0.342 60 F C -2.231 173.575 175.800 0.010 0.000 1.127 60 F CA -0.894 57.132 58.000 0.043 0.000 0.975 60 F CB 3.107 42.167 39.000 0.101 0.000 1.146 60 F HN 0.105 8.549 8.300 0.239 0.000 0.444 61 K N 7.213 127.442 120.400 -0.286 0.000 2.203 61 K HA 0.439 4.761 4.320 0.004 0.000 0.251 61 K C -1.013 175.502 176.600 -0.141 0.000 0.944 61 K CA -1.227 54.984 56.287 -0.126 0.000 0.829 61 K CB 2.368 34.779 32.500 -0.149 0.000 1.125 61 K HN 0.335 8.187 8.250 -0.663 0.000 0.430 62 G N 2.123 110.936 108.800 0.021 0.000 2.623 62 G HA2 0.290 4.259 3.960 0.014 0.000 0.290 62 G HA3 0.290 4.384 3.960 0.223 0.000 0.290 62 G C -3.107 171.817 174.900 0.040 0.000 1.437 62 G CA 0.093 45.239 45.100 0.077 0.000 0.798 62 G HN -0.098 8.201 8.290 0.014 0.000 0.488 63 V N 0.891 120.834 119.914 0.049 0.000 2.417 63 V HA 0.160 4.287 4.120 0.012 0.000 0.291 63 V C -0.789 175.340 176.094 0.058 0.000 1.024 63 V CA -0.924 61.396 62.300 0.035 0.000 0.861 63 V CB 1.951 33.794 31.823 0.032 0.000 0.985 63 V HN 0.016 8.245 8.190 0.066 0.000 0.436 64 V N 8.317 128.265 119.914 0.057 0.000 2.408 64 V HA 0.206 4.547 4.120 0.112 -0.154 0.267 64 V C -0.675 175.499 176.094 0.134 0.000 1.047 64 V CA -0.059 62.306 62.300 0.108 0.000 0.937 64 V CB 0.294 32.183 31.823 0.110 0.000 0.999 64 V HN 0.227 8.434 8.190 0.029 0.000 0.472 65 T N 3.554 118.161 114.554 0.088 0.000 2.893 65 T HA 0.624 4.910 4.350 -0.106 0.000 0.291 65 T C -0.445 174.257 174.700 0.003 0.000 1.028 65 T CA -3.758 58.333 62.100 -0.015 0.000 0.995 65 T CB 1.721 70.571 68.868 -0.030 0.000 1.051 65 T HN 0.492 8.787 8.240 0.091 0.000 0.470 66 P HA -0.127 4.358 4.420 0.108 0.000 0.222 66 P C -0.354 176.957 177.300 0.018 0.000 1.142 66 P CA 1.829 64.932 63.100 0.004 0.000 0.788 66 P CB -0.073 31.587 31.700 -0.066 0.000 0.767 67 S N -5.221 110.480 115.700 0.001 0.000 2.512 67 S HA 0.052 4.534 4.470 0.019 0.000 0.216 67 S C -0.005 174.613 174.600 0.030 0.000 1.006 67 S CA 0.127 58.335 58.200 0.013 0.000 0.915 67 S CB 1.274 64.474 63.200 -0.000 0.000 0.824 67 S HN -0.333 7.891 8.310 -0.023 0.073 0.497 68 T N 5.920 120.499 114.554 0.041 0.000 2.930 68 T HA 0.478 4.861 4.350 0.055 0.000 0.313 68 T C -2.704 172.047 174.700 0.085 0.000 1.019 68 T CA -2.528 59.607 62.100 0.058 0.000 1.004 68 T CB 1.205 70.105 68.868 0.054 0.000 0.987 68 T HN -0.216 7.905 8.240 0.036 0.141 0.456 69 P HA 0.336 4.843 4.420 0.144 0.000 0.281 69 P C -1.616 175.764 177.300 0.134 0.000 1.264 69 P CA -1.321 61.851 63.100 0.120 0.000 0.824 69 P CB 1.186 32.944 31.700 0.098 0.000 1.092 70 V N 0.796 120.822 119.914 0.186 0.000 2.487 70 V HA 0.204 4.413 4.120 0.150 0.000 0.298 70 V C -1.629 174.579 176.094 0.189 0.000 1.028 70 V CA -1.258 61.158 62.300 0.195 0.000 0.860 70 V CB 2.417 34.381 31.823 0.236 0.000 0.991 70 V HN -0.200 8.131 8.190 0.235 0.000 0.427 71 N N 4.622 123.354 118.700 0.053 0.000 2.419 71 N HA 0.381 5.296 4.740 0.047 -0.147 0.277 71 N C 0.442 175.951 175.510 -0.001 0.000 1.006 71 N CA -1.154 51.906 53.050 0.016 0.000 0.923 71 N CB 1.460 39.924 38.487 -0.037 0.000 1.140 71 N HN 0.292 8.663 8.380 -0.016 0.000 0.488 72 T N -3.047 111.574 114.554 0.112 0.000 3.107 72 T HA -0.139 4.363 4.350 0.252 0.000 0.249 72 T C 0.869 175.692 174.700 0.204 0.000 1.096 72 T CA 0.496 62.764 62.100 0.280 0.000 1.012 72 T CB 0.533 69.684 68.868 0.471 0.000 0.977 72 T HN 0.083 8.376 8.240 0.089 0.000 0.527 73 N N 3.256 121.978 118.700 0.036 0.000 3.059 73 N HA -0.167 4.533 4.740 -0.066 0.000 0.321 73 N C -0.015 175.451 175.510 -0.075 0.000 1.224 73 N CA 0.068 53.093 53.050 -0.042 0.000 1.197 73 N CB -1.062 37.397 38.487 -0.047 0.000 1.453 73 N HN -0.097 8.211 8.380 0.015 0.081 0.544 74 Q N 1.424 121.176 119.800 -0.080 0.000 1.143 74 Q HA -0.183 4.115 4.340 -0.070 0.000 0.739 74 Q C 0.282 176.232 176.000 -0.084 0.000 0.893 74 Q CA 2.347 58.110 55.803 -0.066 0.000 0.896 74 Q CB 0.860 29.610 28.738 0.019 0.000 1.022 74 Q HN 0.175 8.328 8.270 -0.062 0.080 0.286 75 D N -1.224 119.122 120.400 -0.090 0.000 2.485 75 D HA 0.179 4.777 4.640 -0.069 0.000 0.221 75 D C 0.257 176.496 176.300 -0.101 0.000 1.112 75 D CA -1.201 52.751 54.000 -0.081 0.000 0.911 75 D CB -0.735 40.019 40.800 -0.076 0.000 1.019 75 D HN 0.149 8.469 8.370 -0.082 0.000 0.516 76 I N 4.471 124.981 120.570 -0.101 0.000 2.546 76 I HA -0.449 3.646 4.170 -0.125 0.000 0.255 76 I C 0.872 176.958 176.117 -0.052 0.000 1.163 76 I CA 2.387 63.631 61.300 -0.093 0.000 1.457 76 I CB 0.291 38.240 38.000 -0.085 0.000 1.092 76 I HN -0.064 8.093 8.210 -0.089 0.000 0.434 77 N N 0.424 119.095 118.700 -0.049 0.000 2.104 77 N HA -0.355 4.367 4.740 -0.029 0.000 0.190 77 N C 1.879 177.369 175.510 -0.033 0.000 1.024 77 N CA 3.456 56.483 53.050 -0.037 0.000 0.853 77 N CB -0.667 37.796 38.487 -0.039 0.000 1.008 77 N HN -0.111 8.283 8.380 -0.055 -0.046 0.424 78 K N 0.182 120.550 120.400 -0.053 0.000 2.057 78 K HA -0.258 4.017 4.320 -0.076 0.000 0.206 78 K C 2.109 178.732 176.600 0.038 0.000 1.050 78 K CA 3.438 59.680 56.287 -0.074 0.000 0.935 78 K CB -0.050 32.318 32.500 -0.221 0.000 0.715 78 K HN -0.039 8.551 8.250 -0.066 -0.380 0.439 79 T N 0.501 115.120 114.554 0.108 0.000 2.777 79 T HA -0.278 4.274 4.350 0.336 0.000 0.266 79 T C 2.156 176.899 174.700 0.072 0.000 1.040 79 T CA 4.732 66.935 62.100 0.171 0.000 1.141 79 T CB -0.113 68.783 68.868 0.047 0.000 0.868 79 T HN -0.546 7.648 8.240 0.046 0.074 0.444 80 N N 0.874 119.588 118.700 0.023 0.000 2.223 80 N HA -0.186 4.561 4.740 0.011 0.000 0.185 80 N C 1.466 176.988 175.510 0.021 0.000 1.016 80 N CA 2.542 55.599 53.050 0.011 0.000 0.863 80 N CB 0.120 38.603 38.487 -0.007 0.000 0.983 80 N HN 0.406 8.666 8.380 0.005 0.124 0.429 81 K N -1.776 118.637 120.400 0.022 0.000 2.025 81 K HA -0.181 4.147 4.320 0.012 0.000 0.207 81 K C 1.028 177.652 176.600 0.039 0.000 1.049 81 K CA 2.641 58.939 56.287 0.019 0.000 0.933 81 K CB 0.672 33.175 32.500 0.005 0.000 0.714 81 K HN -0.500 7.657 8.250 0.018 0.104 0.438 82 V N -4.370 115.587 119.914 0.071 0.000 3.455 82 V HA 0.074 4.236 4.120 0.069 0.000 0.250 82 V C -0.897 175.264 176.094 0.111 0.000 1.230 82 V CA -0.507 61.850 62.300 0.096 0.000 1.105 82 V CB 2.394 34.294 31.823 0.129 0.000 0.850 82 V HN -0.533 7.708 8.190 0.084 0.000 0.461 83 G N -0.756 108.118 108.800 0.124 0.000 2.746 83 G HA2 -0.295 3.778 3.960 0.069 0.000 0.685 83 G HA3 -0.295 3.707 3.960 0.070 0.000 0.685 83 G C -2.872 172.086 174.900 0.096 0.000 1.350 83 G CA -0.565 44.589 45.100 0.091 0.000 0.837 83 G HN -0.189 8.058 8.290 0.137 0.124 0.564 84 V N -0.941 119.007 119.914 0.058 0.000 2.448 84 V HA 0.562 4.855 4.120 -0.029 -0.190 0.295 84 V C -0.055 176.084 176.094 0.074 0.000 1.025 84 V CA -1.150 61.175 62.300 0.042 0.000 0.859 84 V CB 2.164 34.055 31.823 0.114 0.000 0.988 84 V HN 0.170 8.394 8.190 0.057 0.000 0.431 85 Q N 8.337 128.183 119.800 0.077 0.000 1.990 85 Q HA -0.235 4.132 4.340 0.044 0.000 0.195 85 Q C -0.991 175.027 176.000 0.031 0.000 0.977 85 Q CA 1.472 57.306 55.803 0.051 0.000 0.828 85 Q CB 0.861 29.626 28.738 0.045 0.000 0.896 85 Q HN 0.062 8.385 8.270 0.087 0.000 0.447 86 K N -3.068 117.331 120.400 -0.003 0.000 2.259 86 K HA 0.137 4.447 4.320 -0.018 0.000 0.252 86 K C -2.010 174.614 176.600 0.040 0.000 0.936 86 K CA -1.330 54.913 56.287 -0.073 0.000 0.810 86 K CB 1.693 34.007 32.500 -0.309 0.000 1.143 86 K HN -0.471 7.790 8.250 0.017 0.000 0.427 87 Y N 4.021 124.286 120.300 -0.058 0.000 2.364 87 Y HA 0.428 4.973 4.550 -0.009 0.000 0.340 87 Y C -0.729 175.134 175.900 -0.060 0.000 0.975 87 Y CA -0.772 57.302 58.100 -0.043 0.000 1.089 87 Y CB 2.136 40.571 38.460 -0.042 0.000 1.192 87 Y HN 0.199 8.553 8.280 0.125 0.000 0.454 88 R N 7.624 127.750 120.500 -0.623 0.000 2.575 88 R HA 0.403 4.641 4.340 -0.171 0.000 0.293 88 R C -2.228 173.786 176.300 -0.476 0.000 0.983 88 R CA -0.852 55.034 56.100 -0.356 0.000 0.887 88 R CB 3.713 33.903 30.300 -0.183 0.000 1.184 88 R HN 0.106 7.843 8.270 -0.887 0.000 0.445 89 A N 3.577 126.271 122.820 -0.210 0.000 2.355 89 A HA 0.865 5.271 4.320 -0.203 -0.208 0.317 89 A C -1.728 175.803 177.584 -0.088 0.000 1.094 89 A CA -1.463 50.500 52.037 -0.123 0.000 0.764 89 A CB 2.505 21.562 19.000 0.096 0.000 1.230 89 A HN 0.230 8.323 8.150 -0.095 0.000 0.448 90 L N 2.813 123.970 121.223 -0.109 0.000 2.341 90 L HA 0.490 4.783 4.340 -0.078 0.000 0.278 90 L C -1.728 175.069 176.870 -0.122 0.000 1.005 90 L CA -0.368 54.415 54.840 -0.096 0.000 0.818 90 L CB 3.356 45.364 42.059 -0.084 0.000 1.259 90 L HN 0.038 8.190 8.230 -0.130 0.000 0.418 91 T N 3.295 117.776 114.554 -0.122 0.000 2.840 91 T HA 0.635 5.091 4.350 -0.186 -0.218 0.287 91 T C -0.702 173.893 174.700 -0.175 0.000 0.991 91 T CA -1.642 60.355 62.100 -0.173 0.000 0.964 91 T CB 1.881 70.630 68.868 -0.198 0.000 0.954 91 T HN 0.147 8.328 8.240 -0.099 0.000 0.438 92 E N 4.198 124.296 120.200 -0.169 0.000 2.343 92 E HA 0.212 4.494 4.350 -0.114 0.000 0.270 92 E C -1.355 175.177 176.600 -0.113 0.000 0.895 92 E CA -1.766 54.567 56.400 -0.112 0.000 0.767 92 E CB 4.144 33.831 29.700 -0.022 0.000 1.248 92 E HN -0.167 8.096 8.360 -0.161 0.000 0.440 93 W N 0.233 121.548 121.300 0.024 0.000 2.216 93 W HA -0.195 4.508 4.660 0.073 0.000 0.326 93 W C 0.129 176.673 176.519 0.042 0.000 1.319 93 W CA 1.083 58.458 57.345 0.050 0.000 1.213 93 W CB 0.724 30.216 29.460 0.053 0.000 1.171 93 W HN 0.300 8.597 8.180 0.194 0.000 0.557 94 V N 3.841 123.959 119.914 0.339 0.000 2.384 94 V HA 0.186 4.397 4.120 0.151 0.000 0.287 94 V C -0.720 175.491 176.094 0.196 0.000 1.020 94 V CA -0.769 61.649 62.300 0.197 0.000 0.850 94 V CB 0.616 32.519 31.823 0.132 0.000 0.987 94 V HN 0.015 8.465 8.190 0.434 0.000 0.436 95 G N 5.531 114.412 108.800 0.136 0.000 2.272 95 G HA2 -0.163 3.845 3.960 0.079 0.000 0.068 95 G HA3 -0.163 3.868 3.960 0.118 0.000 0.068 95 G C -1.629 173.312 174.900 0.068 0.000 1.073 95 G CA -0.118 45.042 45.100 0.100 0.000 1.154 95 G HN -0.112 8.247 8.290 0.116 0.000 0.429 96 S N 1.554 117.284 115.700 0.049 0.000 2.560 96 S HA -0.095 4.384 4.470 0.015 0.000 0.284 96 S C 0.880 175.486 174.600 0.009 0.000 1.327 96 S CA 0.215 58.424 58.200 0.015 0.000 1.055 96 S CB 0.781 63.974 63.200 -0.013 0.000 0.868 96 S HN -0.359 7.986 8.310 0.058 0.000 0.506 97 R N 7.431 127.933 120.500 0.002 0.000 2.570 97 R HA -0.088 4.265 4.340 0.022 0.000 0.277 97 R C -0.144 176.144 176.300 -0.020 0.000 1.039 97 R CA 0.980 57.082 56.100 0.003 0.000 1.065 97 R CB 0.258 30.557 30.300 -0.002 0.000 0.964 97 R HN 0.276 8.546 8.270 0.000 0.000 0.428 98 S N 0.000 115.695 115.700 -0.008 0.000 2.498 98 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 98 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 98 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 98 S HN 0.000 8.322 8.310 0.020 0.000 0.517