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 2gqc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSAVQVLKFP LSVDLAGFVG LLRRLNVPHR VSEESGQQVL WVPDERLAEQ DATA SEQUENCE VRELYRRYPE GDPQATLEAA 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 M HA 0.000 4.501 4.480 0.034 0.000 0.000 1 M C 0.000 176.326 176.300 0.043 0.000 0.000 1 M CA 0.000 55.320 55.300 0.033 0.000 0.000 1 M CB 0.000 32.610 32.600 0.017 0.000 0.000 2 S N 0.085 115.819 115.700 0.056 0.000 3.587 2 S HA -0.335 4.176 4.470 0.067 0.000 0.337 2 S C -1.140 173.525 174.600 0.108 0.000 1.119 2 S CA 1.181 59.423 58.200 0.071 0.000 0.976 2 S CB -0.406 62.829 63.200 0.058 0.000 0.922 2 S HN 0.506 8.847 8.310 0.051 0.000 0.503 3 A N -2.565 120.340 122.820 0.141 0.000 2.745 3 A HA 0.276 4.945 4.320 0.305 -0.166 0.301 3 A C -1.638 176.193 177.584 0.411 0.000 1.188 3 A CA -0.143 52.050 52.037 0.261 0.000 0.746 3 A CB 1.443 20.514 19.000 0.118 0.000 1.207 3 A HN -0.425 7.770 8.150 0.120 0.027 0.432 4 V N 2.417 122.524 119.914 0.321 0.000 2.444 4 V HA 0.016 4.252 4.120 0.194 0.000 0.294 4 V C -0.800 175.173 176.094 -0.201 0.000 1.022 4 V CA -1.714 60.659 62.300 0.122 0.000 0.850 4 V CB 2.443 34.270 31.823 0.007 0.000 0.992 4 V HN -0.143 8.205 8.190 0.263 0.000 0.426 5 Q N 7.977 127.310 119.800 -0.778 0.000 2.244 5 Q HA -0.215 2.977 4.340 -1.912 0.000 0.276 5 Q C -1.216 174.387 176.000 -0.661 0.000 1.122 5 Q CA 1.632 56.600 55.803 -1.391 0.000 0.920 5 Q CB -1.190 26.533 28.738 -1.692 0.000 1.186 5 Q HN 0.542 8.427 8.270 -0.640 0.000 0.393 6 V N 4.521 124.111 119.914 -0.539 0.000 3.119 6 V HA 0.180 4.118 4.120 -0.304 0.000 0.245 6 V C -1.697 174.204 176.094 -0.321 0.000 1.598 6 V CA -0.120 61.976 62.300 -0.340 0.000 1.116 6 V CB 2.493 34.169 31.823 -0.244 0.000 0.981 6 V HN -0.229 7.589 8.190 -0.621 0.000 0.430 7 L N -0.630 120.355 121.223 -0.397 0.000 2.333 7 L HA 0.349 4.491 4.340 -0.331 0.000 0.269 7 L C -2.542 173.984 176.870 -0.573 0.000 1.010 7 L CA -1.195 53.383 54.840 -0.435 0.000 0.818 7 L CB 2.676 44.458 42.059 -0.461 0.000 1.306 7 L HN -0.336 7.624 8.230 -0.450 0.000 0.430 8 K N 0.017 120.052 120.400 -0.609 0.000 2.546 8 K HA 0.188 4.074 4.320 -0.940 -0.130 0.264 8 K C -1.974 174.259 176.600 -0.611 0.000 0.937 8 K CA -1.120 54.775 56.287 -0.653 0.000 0.833 8 K CB 3.363 35.690 32.500 -0.288 0.000 1.378 8 K HN -0.072 7.874 8.250 -0.507 0.000 0.432 9 F N -1.916 117.953 119.950 -0.136 0.000 2.359 9 F HA 0.418 4.901 4.527 -0.074 0.000 0.370 9 F C -2.460 173.342 175.800 0.003 0.000 1.077 9 F CA -4.365 53.583 58.000 -0.087 0.000 1.136 9 F CB -0.868 38.066 39.000 -0.110 0.000 1.387 9 F HN 0.812 8.676 8.300 -0.530 0.118 0.468 10 P HA -0.204 4.283 4.420 0.110 0.000 0.231 10 P C 0.333 177.717 177.300 0.141 0.000 1.048 10 P CA 0.271 63.458 63.100 0.145 0.000 0.925 10 P CB -0.836 30.945 31.700 0.134 0.000 0.852 11 L N -1.414 119.888 121.223 0.132 0.000 2.456 11 L HA -0.098 4.298 4.340 0.094 0.000 0.224 11 L C 0.756 177.667 176.870 0.068 0.000 1.148 11 L CA 2.220 57.119 54.840 0.098 0.000 0.825 11 L CB -0.601 41.516 42.059 0.096 0.000 0.937 11 L HN 0.173 8.483 8.230 0.133 0.000 0.450 12 S N -2.002 113.738 115.700 0.068 0.000 2.556 12 S HA 0.070 4.566 4.470 0.044 0.000 0.216 12 S C -0.366 174.264 174.600 0.050 0.000 0.970 12 S CA -0.170 58.060 58.200 0.051 0.000 0.912 12 S CB 0.033 63.260 63.200 0.046 0.000 0.790 12 S HN -0.259 8.011 8.310 0.078 0.086 0.504 13 V N -1.107 118.844 119.914 0.062 0.000 3.105 13 V HA 0.514 4.662 4.120 0.047 0.000 0.311 13 V C -1.185 174.946 176.094 0.062 0.000 1.287 13 V CA -2.016 60.319 62.300 0.059 0.000 1.066 13 V CB 2.534 34.396 31.823 0.066 0.000 1.105 13 V HN -0.477 7.592 8.190 0.074 0.166 0.462 14 D N 1.528 121.963 120.400 0.058 0.000 2.767 14 D HA 0.186 4.856 4.640 0.050 0.000 0.231 14 D C 0.650 177.000 176.300 0.084 0.000 1.105 14 D CA -0.054 53.981 54.000 0.058 0.000 1.024 14 D CB -1.863 38.964 40.800 0.045 0.000 1.123 14 D HN 0.292 8.694 8.370 0.053 0.000 0.470 15 L N 0.027 121.312 121.223 0.104 0.000 2.447 15 L HA -0.265 4.196 4.340 0.201 0.000 0.225 15 L C 1.156 178.117 176.870 0.152 0.000 1.148 15 L CA 1.557 56.492 54.840 0.159 0.000 0.808 15 L CB -1.506 40.653 42.059 0.167 0.000 0.928 15 L HN 0.017 8.217 8.230 0.089 0.084 0.448 16 A N -0.277 122.601 122.820 0.095 0.000 2.084 16 A HA -0.378 3.982 4.320 0.067 0.000 0.221 16 A C 1.999 179.649 177.584 0.111 0.000 1.161 16 A CA 2.705 54.790 52.037 0.080 0.000 0.653 16 A CB -1.340 17.691 19.000 0.051 0.000 0.802 16 A HN 0.019 8.139 8.150 0.076 0.076 0.457 17 G N -2.489 106.387 108.800 0.126 0.000 2.394 17 G HA2 -0.200 3.819 3.960 0.100 0.000 0.215 17 G HA3 -0.200 3.818 3.960 0.098 0.000 0.215 17 G C 0.662 175.701 174.900 0.231 0.000 1.165 17 G CA 1.503 46.681 45.100 0.129 0.000 0.784 17 G HN -0.441 7.880 8.290 0.117 0.039 0.535 18 F N 1.653 121.655 119.950 0.087 0.000 2.343 18 F HA 0.272 4.856 4.527 0.095 0.000 0.286 18 F C 1.085 176.989 175.800 0.173 0.000 1.057 18 F CA -0.802 57.265 58.000 0.113 0.000 1.365 18 F CB 1.505 40.568 39.000 0.104 0.000 1.114 18 F HN -0.420 7.974 8.300 0.340 0.110 0.545 19 V N 0.246 120.355 119.914 0.324 0.000 2.407 19 V HA -0.395 3.957 4.120 0.387 0.000 0.248 19 V C 1.928 178.120 176.094 0.162 0.000 1.055 19 V CA 2.948 65.380 62.300 0.221 0.000 1.049 19 V CB -0.214 31.595 31.823 -0.024 0.000 0.662 19 V HN 0.526 8.802 8.190 0.327 0.110 0.455 20 G N -1.608 107.288 108.800 0.160 0.000 2.408 20 G HA2 -0.343 3.674 3.960 0.095 0.000 0.217 20 G HA3 -0.343 3.870 3.960 0.113 -0.185 0.217 20 G C 0.873 175.875 174.900 0.169 0.000 1.150 20 G CA 2.193 47.372 45.100 0.131 0.000 0.776 20 G HN -0.680 7.621 8.290 0.176 0.095 0.542 21 L N 0.329 121.702 121.223 0.249 0.000 1.990 21 L HA -0.265 4.186 4.340 0.186 0.000 0.213 21 L C 1.008 178.022 176.870 0.241 0.000 1.072 21 L CA 2.704 57.705 54.840 0.268 0.000 0.755 21 L CB 0.308 42.624 42.059 0.428 0.000 0.889 21 L HN -0.846 7.423 8.230 0.307 0.146 0.432 22 L N -9.673 111.708 121.223 0.264 0.000 2.416 22 L HA 0.151 4.612 4.340 0.200 0.000 0.216 22 L C 1.836 178.852 176.870 0.244 0.000 1.098 22 L CA 1.284 56.266 54.840 0.237 0.000 0.840 22 L CB -1.135 41.067 42.059 0.238 0.000 0.981 22 L HN -0.637 7.756 8.230 0.272 0.000 0.462 23 R N 0.923 121.576 120.500 0.255 0.000 2.193 23 R HA -0.303 4.182 4.340 0.241 0.000 0.229 23 R C 1.697 178.059 176.300 0.104 0.000 1.110 23 R CA 2.923 59.142 56.100 0.198 0.000 0.988 23 R CB -0.511 29.877 30.300 0.146 0.000 0.871 23 R HN -0.368 8.048 8.270 0.243 0.000 0.458 24 R N -4.299 116.262 120.500 0.102 0.000 2.161 24 R HA -0.091 4.277 4.340 0.047 0.000 0.213 24 R C 1.743 178.066 176.300 0.039 0.000 1.055 24 R CA 0.248 56.386 56.100 0.063 0.000 0.996 24 R CB -0.176 30.166 30.300 0.070 0.000 0.901 24 R HN -0.096 8.106 8.270 0.134 0.149 0.456 25 L N -1.595 119.653 121.223 0.041 0.000 2.095 25 L HA -0.100 4.223 4.340 -0.028 0.000 0.204 25 L C 0.434 177.277 176.870 -0.044 0.000 1.080 25 L CA 2.142 56.967 54.840 -0.025 0.000 0.759 25 L CB 0.914 42.922 42.059 -0.085 0.000 0.914 25 L HN -0.238 7.826 8.230 0.084 0.216 0.439 26 N N -8.130 110.564 118.700 -0.010 0.000 2.031 26 N HA -0.128 4.601 4.740 -0.018 0.000 0.268 26 N C -0.460 175.044 175.510 -0.010 0.000 1.408 26 N CA 0.346 53.385 53.050 -0.017 0.000 1.088 26 N CB 0.067 38.529 38.487 -0.041 0.000 1.411 26 N HN -0.488 7.911 8.380 0.032 0.000 0.738 27 V N 2.263 122.193 119.914 0.028 0.000 5.678 27 V HA -0.159 3.956 4.120 -0.008 0.000 0.205 27 V C -2.221 173.725 176.094 -0.246 0.000 0.703 27 V CA 0.937 63.173 62.300 -0.106 0.000 0.545 27 V CB 0.051 31.810 31.823 -0.106 0.000 0.202 27 V HN -0.425 7.817 8.190 0.087 0.000 0.481 28 P HA 0.283 4.663 4.420 -0.066 0.000 0.266 28 P C -2.086 175.222 177.300 0.013 0.000 1.561 28 P CA -0.069 63.008 63.100 -0.037 0.000 1.089 28 P CB 0.355 32.095 31.700 0.066 0.000 1.534 29 H N -3.311 115.825 119.070 0.111 0.000 2.754 29 H HA 0.256 4.887 4.556 0.124 0.000 0.352 29 H C -0.990 174.407 175.328 0.115 0.000 1.213 29 H CA -2.198 53.931 56.048 0.134 0.000 1.244 29 H CB 2.014 31.885 29.762 0.182 0.000 1.843 29 H HN -0.759 7.020 8.280 -0.723 0.068 0.587 30 R N 0.792 121.487 120.500 0.327 0.000 2.254 30 R HA 0.180 4.580 4.340 0.101 0.000 0.318 30 R C -1.589 174.909 176.300 0.330 0.000 1.031 30 R CA -0.722 55.481 56.100 0.171 0.000 0.905 30 R CB 0.918 31.172 30.300 -0.077 0.000 1.050 30 R HN -0.167 8.312 8.270 0.349 0.000 0.456 31 V N 8.511 128.603 119.914 0.295 0.000 2.370 31 V HA 0.792 5.525 4.120 0.636 -0.232 0.279 31 V C -0.371 175.835 176.094 0.187 0.000 1.029 31 V CA -0.607 61.931 62.300 0.396 0.000 0.870 31 V CB 1.230 33.234 31.823 0.303 0.000 0.984 31 V HN 0.379 8.679 8.190 0.184 0.000 0.451 32 S N 7.962 123.818 115.700 0.261 0.000 2.572 32 S HA 0.219 4.742 4.470 0.088 0.000 0.274 32 S C -1.525 173.237 174.600 0.269 0.000 1.150 32 S CA -0.736 57.558 58.200 0.157 0.000 0.944 32 S CB 3.026 66.189 63.200 -0.061 0.000 1.071 32 S HN 0.906 9.363 8.310 0.448 0.121 0.479 33 E N 4.864 125.172 120.200 0.179 0.000 2.003 33 E HA -0.100 4.531 4.350 0.199 -0.161 0.279 33 E C -0.595 176.096 176.600 0.152 0.000 1.132 33 E CA 0.243 56.742 56.400 0.166 0.000 0.888 33 E CB 0.367 30.134 29.700 0.112 0.000 1.056 33 E HN 0.438 8.871 8.360 0.122 0.000 0.399 34 E N 6.054 126.354 120.200 0.167 0.000 2.092 34 E HA 0.243 4.681 4.350 0.147 0.000 0.271 34 E C 0.077 176.723 176.600 0.078 0.000 0.919 34 E CA -1.334 55.152 56.400 0.142 0.000 0.760 34 E CB 0.551 30.352 29.700 0.168 0.000 1.106 34 E HN 0.274 8.737 8.360 0.172 0.000 0.408 35 S N 4.721 120.460 115.700 0.065 0.000 1.998 35 S HA -0.373 4.120 4.470 0.039 0.000 0.225 35 S C 0.369 174.992 174.600 0.039 0.000 1.062 35 S CA 2.553 60.778 58.200 0.042 0.000 1.630 35 S CB -0.328 62.887 63.200 0.025 0.000 2.147 35 S HN 0.907 9.261 8.310 0.074 0.000 0.569 36 G N -0.336 108.491 108.800 0.045 0.000 4.511 36 G HA2 -0.035 3.953 3.960 0.046 0.000 0.220 36 G HA3 -0.035 3.946 3.960 0.035 0.000 0.220 36 G C -2.029 172.904 174.900 0.054 0.000 0.733 36 G CA 0.092 45.218 45.100 0.044 0.000 0.897 36 G HN 0.213 8.398 8.290 0.053 0.136 0.691 37 Q N -0.053 119.784 119.800 0.062 0.000 2.372 37 Q HA 0.309 4.704 4.340 0.092 0.000 0.273 37 Q C -1.406 174.672 176.000 0.130 0.000 1.078 37 Q CA -1.524 54.328 55.803 0.081 0.000 0.806 37 Q CB 3.415 32.176 28.738 0.039 0.000 1.332 37 Q HN -0.301 8.004 8.270 0.059 0.000 0.435 38 Q N 2.145 122.074 119.800 0.215 0.000 2.337 38 Q HA 0.071 4.586 4.340 0.292 0.000 0.270 38 Q C -1.123 175.070 176.000 0.322 0.000 1.002 38 Q CA 0.920 56.944 55.803 0.368 0.000 0.888 38 Q CB 0.806 29.833 28.738 0.482 0.000 1.222 38 Q HN 0.464 8.942 8.270 0.211 -0.082 0.400 39 V N 2.493 122.589 119.914 0.302 0.000 2.735 39 V HA 0.206 4.168 4.120 -0.391 -0.076 0.310 39 V C -2.220 173.942 176.094 0.112 0.000 1.061 39 V CA -1.579 60.718 62.300 -0.005 0.000 0.913 39 V CB 3.576 35.462 31.823 0.104 0.000 1.005 39 V HN 0.525 8.859 8.190 0.438 0.119 0.428 40 L N 5.482 126.503 121.223 -0.338 0.000 2.333 40 L HA 1.054 5.926 4.340 0.284 -0.361 0.280 40 L C -2.167 174.748 176.870 0.074 0.000 1.004 40 L CA -2.135 52.617 54.840 -0.146 0.000 0.820 40 L CB 3.304 44.815 42.059 -0.913 0.000 1.247 40 L HN 0.927 8.670 8.230 -0.587 0.134 0.416 41 W N 4.720 125.971 121.300 -0.082 0.000 2.453 41 W HA 0.478 5.234 4.660 -0.097 -0.154 0.310 41 W C -0.957 175.569 176.519 0.011 0.000 1.000 41 W CA -2.542 54.773 57.345 -0.050 0.000 1.367 41 W CB 0.198 29.646 29.460 -0.020 0.000 1.269 41 W HN 0.506 9.038 8.180 0.587 0.000 0.418 42 V N -3.176 116.839 119.914 0.168 0.000 3.329 42 V HA 0.616 5.037 4.120 0.172 -0.198 0.317 42 V C -1.399 174.733 176.094 0.062 0.000 1.495 42 V CA -2.669 59.717 62.300 0.145 0.000 1.105 42 V CB 0.440 32.379 31.823 0.193 0.000 0.985 42 V HN 0.074 8.303 8.190 0.065 0.000 0.475 43 P HA 0.280 4.677 4.420 -0.038 0.000 0.340 43 P C -1.781 175.521 177.300 0.003 0.000 1.327 43 P CA -0.223 62.860 63.100 -0.028 0.000 0.823 43 P CB 1.594 33.243 31.700 -0.084 0.000 1.953 44 D N -4.752 115.637 120.400 -0.017 0.000 2.900 44 D HA -0.014 4.634 4.640 0.013 0.000 0.175 44 D C 0.193 176.482 176.300 -0.019 0.000 1.476 44 D CA 0.733 54.730 54.000 -0.005 0.000 1.488 44 D CB 2.266 43.063 40.800 -0.005 0.000 1.426 44 D HN -0.125 8.299 8.370 -0.042 -0.079 0.295 45 E N -2.919 117.261 120.200 -0.034 0.000 2.241 45 E HA -0.027 4.293 4.350 -0.049 0.000 0.264 45 E C 0.488 177.059 176.600 -0.048 0.000 1.091 45 E CA 0.711 57.087 56.400 -0.040 0.000 1.872 45 E CB 0.979 30.663 29.700 -0.027 0.000 3.264 45 E HN -0.265 8.153 8.360 -0.036 -0.080 1.030 46 R N -1.238 119.238 120.500 -0.040 0.000 2.127 46 R HA 0.011 4.322 4.340 -0.048 0.000 0.217 46 R C 1.542 177.808 176.300 -0.057 0.000 1.074 46 R CA 2.170 58.243 56.100 -0.045 0.000 0.991 46 R CB -0.131 30.149 30.300 -0.033 0.000 0.895 46 R HN -0.393 8.011 8.270 -0.032 -0.152 0.450 47 L N -0.364 120.827 121.223 -0.054 0.000 2.131 47 L HA -0.185 4.114 4.340 -0.069 0.000 0.210 47 L C 1.241 178.044 176.870 -0.112 0.000 1.092 47 L CA 1.638 56.435 54.840 -0.071 0.000 0.759 47 L CB -0.442 41.589 42.059 -0.048 0.000 0.903 47 L HN -0.131 8.074 8.230 -0.042 0.000 0.435 48 A N -2.679 120.080 122.820 -0.102 0.000 1.915 48 A HA -0.452 3.785 4.320 -0.140 0.000 0.220 48 A C 1.826 179.323 177.584 -0.145 0.000 1.198 48 A CA 3.177 55.138 52.037 -0.127 0.000 0.647 48 A CB -0.809 18.124 19.000 -0.111 0.000 0.825 48 A HN 0.350 8.321 8.150 -0.080 0.131 0.456 49 E N -3.523 116.604 120.200 -0.121 0.000 2.072 49 E HA -0.391 3.895 4.350 -0.107 0.000 0.190 49 E C 2.356 178.874 176.600 -0.137 0.000 0.982 49 E CA 2.633 58.965 56.400 -0.113 0.000 0.803 49 E CB -0.247 29.398 29.700 -0.091 0.000 0.755 49 E HN -0.508 7.770 8.360 -0.104 0.019 0.453 50 Q N 0.217 119.929 119.800 -0.148 0.000 2.170 50 Q HA -0.205 4.051 4.340 -0.141 0.000 0.203 50 Q C 2.336 178.154 176.000 -0.303 0.000 0.976 50 Q CA 2.822 58.526 55.803 -0.164 0.000 0.858 50 Q CB -1.046 27.623 28.738 -0.115 0.000 0.907 50 Q HN -0.651 7.467 8.270 -0.129 0.074 0.433 51 V N 1.257 120.926 119.914 -0.407 0.000 2.255 51 V HA -0.349 2.888 4.120 -1.472 0.000 0.243 51 V C 1.540 177.249 176.094 -0.642 0.000 1.038 51 V CA 3.233 65.051 62.300 -0.804 0.000 1.008 51 V CB -0.106 31.413 31.823 -0.507 0.000 0.645 51 V HN 0.074 7.933 8.190 -0.282 0.161 0.449 52 R N -2.105 118.229 120.500 -0.276 0.000 2.100 52 R HA -0.138 4.186 4.340 -0.026 0.000 0.220 52 R C 2.106 178.449 176.300 0.071 0.000 1.091 52 R CA 3.244 59.305 56.100 -0.064 0.000 0.986 52 R CB -0.135 30.133 30.300 -0.054 0.000 0.888 52 R HN -0.617 7.507 8.270 -0.244 0.000 0.444 53 E N -1.795 118.398 120.200 -0.013 0.000 2.299 53 E HA -0.168 4.216 4.350 0.057 0.000 0.193 53 E C 0.852 177.476 176.600 0.041 0.000 0.998 53 E CA 1.842 58.252 56.400 0.016 0.000 0.851 53 E CB -0.111 29.565 29.700 -0.039 0.000 0.795 53 E HN -0.290 8.017 8.360 -0.088 0.000 0.492 54 L N -4.380 116.861 121.223 0.031 0.000 2.470 54 L HA 0.051 4.459 4.340 0.113 0.000 0.219 54 L C 1.725 178.805 176.870 0.351 0.000 1.071 54 L CA 1.226 56.136 54.840 0.116 0.000 0.850 54 L CB 0.743 42.799 42.059 -0.005 0.000 1.040 54 L HN -0.694 7.490 8.230 -0.043 0.020 0.475 55 Y N -0.533 119.840 120.300 0.122 0.000 2.352 55 Y HA -0.284 4.349 4.550 0.137 0.000 0.292 55 Y C 1.932 177.945 175.900 0.187 0.000 1.136 55 Y CA 1.233 59.422 58.100 0.148 0.000 1.227 55 Y CB -0.958 37.583 38.460 0.135 0.000 0.991 55 Y HN -0.596 7.819 8.280 0.225 0.000 0.545 56 R N -4.246 116.475 120.500 0.367 0.000 2.307 56 R HA -0.253 4.262 4.340 0.291 0.000 0.199 56 R C -0.282 176.112 176.300 0.156 0.000 1.000 56 R CA 2.076 58.324 56.100 0.245 0.000 1.023 56 R CB 0.058 30.434 30.300 0.126 0.000 0.908 56 R HN -0.500 7.952 8.270 0.341 0.023 0.473 57 R N -7.519 113.122 120.500 0.234 0.000 2.658 57 R HA 0.151 4.542 4.340 0.085 0.000 0.223 57 R C 1.244 177.657 176.300 0.188 0.000 0.985 57 R CA 0.485 56.705 56.100 0.200 0.000 1.290 57 R CB 1.633 32.088 30.300 0.258 0.000 1.723 57 R HN -0.278 7.984 8.270 0.305 0.190 0.527 58 Y N 0.734 121.081 120.300 0.079 0.000 2.687 58 Y HA 0.328 4.905 4.550 0.046 0.000 0.246 58 Y C -2.336 173.602 175.900 0.064 0.000 1.061 58 Y CA 1.921 60.061 58.100 0.067 0.000 1.400 58 Y CB -2.155 36.347 38.460 0.070 0.000 1.325 58 Y HN 0.379 8.833 8.280 0.494 0.122 0.498 59 P HA -0.270 4.197 4.420 0.079 0.000 0.220 59 P C 0.295 177.618 177.300 0.038 0.000 1.155 59 P CA 2.529 65.691 63.100 0.104 0.000 0.880 59 P CB 0.185 31.920 31.700 0.058 0.000 0.790 60 E N -4.276 115.968 120.200 0.074 0.000 2.307 60 E HA -0.021 4.339 4.350 0.016 0.000 0.195 60 E C 1.037 177.659 176.600 0.038 0.000 0.975 60 E CA 0.989 57.418 56.400 0.048 0.000 0.878 60 E CB -0.012 29.737 29.700 0.082 0.000 0.845 60 E HN -0.507 7.926 8.360 0.144 0.013 0.488 61 G N -1.957 106.869 108.800 0.044 0.000 3.234 61 G HA2 -0.164 4.060 3.960 -0.021 0.000 0.221 61 G HA3 -0.164 3.972 3.960 -0.054 -0.209 0.221 61 G C -0.349 174.520 174.900 -0.051 0.000 1.229 61 G CA -0.259 44.828 45.100 -0.022 0.000 0.909 61 G HN 0.059 8.357 8.290 0.093 0.048 0.510 62 D N 0.705 121.099 120.400 -0.009 0.000 2.411 62 D HA 0.128 4.742 4.640 -0.020 0.015 0.251 62 D C -0.380 175.909 176.300 -0.018 0.000 1.201 62 D CA -1.412 52.583 54.000 -0.009 0.000 0.996 62 D CB 1.204 42.012 40.800 0.014 0.000 1.101 62 D HN -0.691 7.515 8.370 0.011 0.171 0.504 63 P HA -0.197 4.213 4.420 -0.017 0.000 0.225 63 P C -0.113 177.182 177.300 -0.008 0.000 1.141 63 P CA 1.515 64.607 63.100 -0.012 0.000 0.774 63 P CB -0.026 31.670 31.700 -0.007 0.000 0.760 64 Q N -2.397 117.399 119.800 -0.006 0.000 1.965 64 Q HA -0.216 4.122 4.340 -0.004 0.000 0.200 64 Q C -0.480 175.518 176.000 -0.003 0.000 0.981 64 Q CA 2.177 57.977 55.803 -0.004 0.000 0.834 64 Q CB 0.533 29.269 28.738 -0.004 0.000 0.900 64 Q HN -0.033 8.117 8.270 -0.005 0.117 0.426 65 A N -4.721 118.098 122.820 -0.002 0.000 1.587 65 A HA 0.173 4.493 4.320 -0.000 0.000 0.144 65 A C -0.116 177.468 177.584 -0.001 0.000 1.543 65 A CA 0.110 52.147 52.037 0.001 0.000 2.098 65 A CB 0.813 19.818 19.000 0.009 0.000 2.085 65 A HN -0.582 7.566 8.150 -0.003 0.000 1.270 66 T N 1.282 115.839 114.554 0.006 0.000 2.802 66 T HA 0.044 4.394 4.350 0.001 0.000 0.305 66 T C -0.761 173.929 174.700 -0.017 0.000 1.053 66 T CA 1.708 63.810 62.100 0.003 0.000 1.058 66 T CB 0.947 69.829 68.868 0.023 0.000 0.988 66 T HN -0.071 8.358 8.240 0.014 -0.181 0.539 67 L N 1.633 122.839 121.223 -0.027 0.000 3.992 67 L HA 0.074 4.374 4.340 -0.066 0.000 0.266 67 L C -1.260 175.581 176.870 -0.048 0.000 1.014 67 L CA 1.380 56.188 54.840 -0.054 0.000 1.217 67 L CB 0.904 42.921 42.059 -0.071 0.000 1.997 67 L HN 0.268 8.486 8.230 -0.020 0.000 0.604 68 E N 1.418 121.588 120.200 -0.050 0.000 3.170 68 E HA -0.415 3.913 4.350 -0.037 0.000 0.284 68 E C -0.723 175.858 176.600 -0.032 0.000 0.967 68 E CA 1.446 57.822 56.400 -0.039 0.000 0.919 68 E CB -1.267 28.410 29.700 -0.039 0.000 1.469 68 E HN 0.820 9.147 8.360 -0.056 0.000 0.444 69 A N -3.138 119.664 122.820 -0.030 0.000 2.469 69 A HA 0.047 4.352 4.320 -0.025 0.000 0.245 69 A C -0.349 177.215 177.584 -0.033 0.000 1.221 69 A CA -0.201 51.821 52.037 -0.025 0.000 0.946 69 A CB 0.269 19.260 19.000 -0.015 0.000 1.049 69 A HN -0.026 8.035 8.150 -0.030 0.071 0.529 70 A N 0.000 122.791 122.820 -0.048 0.000 2.254 70 A HA 0.000 4.276 4.320 -0.073 0.000 0.244 70 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 70 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 70 A HN 0.000 8.062 8.150 -0.042 0.062 0.486