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 1erg_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQcYNcPNPT ADcKTAVNcS SDFDAcLITK AGLQVYNKcW KFEHcNFNDV DATA SEQUENCE TTRLRENELT YYccKKDLcN 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 L HA 0.000 4.371 4.340 0.052 0.000 0.000 1 L C 0.000 176.897 176.870 0.046 0.000 0.000 1 L CA 0.000 54.865 54.840 0.041 0.000 0.000 1 L CB 0.000 42.082 42.059 0.039 0.000 0.000 2 Q N 0.255 120.085 119.800 0.049 0.000 2.386 2 Q HA 0.547 4.999 4.340 0.026 -0.097 0.172 2 Q C -0.848 175.187 176.000 0.059 0.000 1.009 2 Q CA -0.912 54.912 55.803 0.035 0.000 1.039 2 Q CB 2.153 30.896 28.738 0.008 0.000 1.544 2 Q HN -0.407 8.126 8.270 0.056 -0.229 0.515 3 c N -2.348 116.271 118.600 0.031 0.000 2.947 3 c HA 0.172 4.818 4.570 0.125 0.000 0.401 3 c C -1.605 172.504 174.090 0.032 0.000 1.019 3 c CA 0.435 56.810 56.329 0.076 0.000 1.230 3 c CB 2.630 45.192 42.510 0.086 0.000 1.644 3 c HN 0.371 8.582 8.230 -0.030 0.000 0.523 4 Y N 7.504 127.843 120.300 0.065 0.000 2.636 4 Y HA 0.238 5.046 4.550 0.050 -0.228 0.341 4 Y C -1.565 174.370 175.900 0.057 0.000 1.169 4 Y CA 0.740 58.875 58.100 0.057 0.000 1.498 4 Y CB -0.584 37.910 38.460 0.057 0.000 1.362 4 Y HN 0.018 8.477 8.280 0.298 0.000 0.494 5 N N -0.765 118.013 118.700 0.130 0.000 3.344 5 N HA 0.196 5.019 4.740 0.138 0.000 0.296 5 N C -2.186 173.369 175.510 0.075 0.000 1.571 5 N CA -1.277 51.842 53.050 0.115 0.000 0.844 5 N CB 2.621 41.169 38.487 0.102 0.000 1.718 5 N HN -0.023 8.378 8.380 0.035 0.000 0.589 6 c N 0.235 118.877 118.600 0.070 0.000 2.686 6 c HA 0.526 5.122 4.570 0.043 0.000 0.318 6 c C -1.674 172.454 174.090 0.063 0.000 1.160 6 c CA -2.920 53.441 56.329 0.054 0.000 1.396 6 c CB 1.833 44.372 42.510 0.048 0.000 1.924 6 c HN 0.393 8.669 8.230 0.077 0.000 0.471 7 P HA -0.084 4.377 4.420 0.068 0.000 0.213 7 P C -0.799 176.557 177.300 0.093 0.000 1.170 7 P CA 1.316 64.454 63.100 0.064 0.000 0.898 7 P CB 0.695 32.420 31.700 0.041 0.000 0.787 8 N N -2.917 115.831 118.700 0.079 0.000 2.413 8 N HA 0.229 5.061 4.740 0.154 0.000 0.266 8 N C -2.150 173.410 175.510 0.084 0.000 1.238 8 N CA -2.241 50.872 53.050 0.105 0.000 0.972 8 N CB -0.216 38.312 38.487 0.069 0.000 1.210 8 N HN 0.176 8.590 8.380 0.057 0.000 0.547 9 P HA -0.089 4.196 4.420 -0.225 0.000 0.257 9 P C -1.221 176.041 177.300 -0.064 0.000 1.359 9 P CA 0.268 63.305 63.100 -0.105 0.000 1.239 9 P CB -1.039 30.568 31.700 -0.154 0.000 1.549 10 T N 0.549 115.077 114.554 -0.042 0.000 2.770 10 T HA 0.145 4.485 4.350 -0.018 0.000 0.283 10 T C -0.100 174.584 174.700 -0.027 0.000 0.988 10 T CA -2.127 59.962 62.100 -0.019 0.000 0.957 10 T CB 1.581 70.455 68.868 0.010 0.000 0.930 10 T HN -0.203 8.009 8.240 -0.037 0.005 0.443 11 A N 5.548 128.352 122.820 -0.028 0.000 2.147 11 A HA 0.118 4.420 4.320 -0.031 0.000 0.211 11 A C -0.608 176.972 177.584 -0.007 0.000 1.160 11 A CA 1.057 53.079 52.037 -0.026 0.000 0.781 11 A CB 0.471 19.451 19.000 -0.032 0.000 0.842 11 A HN 0.389 8.523 8.150 -0.026 0.000 0.475 12 D N -2.241 118.160 120.400 0.002 0.000 3.010 12 D HA 0.136 4.784 4.640 0.013 0.000 0.347 12 D C -1.533 174.782 176.300 0.026 0.000 1.340 12 D CA -0.229 53.779 54.000 0.012 0.000 0.858 12 D CB -0.698 40.107 40.800 0.008 0.000 1.111 12 D HN -0.299 8.031 8.370 -0.001 0.039 0.482 13 c N -0.567 118.055 118.600 0.036 0.000 3.094 13 c HA 0.172 4.778 4.570 0.060 0.000 0.414 13 c C -2.053 172.083 174.090 0.076 0.000 0.993 13 c CA -1.201 55.159 56.329 0.052 0.000 1.217 13 c CB 1.939 44.471 42.510 0.036 0.000 1.603 13 c HN -0.119 8.131 8.230 0.032 0.000 0.564 14 K N 3.074 123.544 120.400 0.117 0.000 2.972 14 K HA 0.165 4.612 4.320 0.126 -0.052 0.187 14 K C -0.646 176.045 176.600 0.152 0.000 1.122 14 K CA -1.037 55.355 56.287 0.174 0.000 1.080 14 K CB -0.287 32.371 32.500 0.264 0.000 0.720 14 K HN 0.179 8.500 8.250 0.119 0.000 0.429 15 T N 1.827 116.409 114.554 0.046 0.000 2.870 15 T HA -0.340 3.971 4.350 -0.064 0.000 0.311 15 T C -0.696 173.838 174.700 -0.276 0.000 1.052 15 T CA 1.414 63.467 62.100 -0.077 0.000 1.131 15 T CB 0.219 69.061 68.868 -0.043 0.000 1.082 15 T HN -0.593 7.680 8.240 0.056 0.000 0.511 16 A N 3.906 126.432 122.820 -0.490 0.000 2.320 16 A HA 0.381 4.528 4.320 -0.662 -0.225 0.287 16 A C -0.469 176.968 177.584 -0.246 0.000 1.181 16 A CA -0.745 50.933 52.037 -0.598 0.000 0.831 16 A CB 0.771 19.308 19.000 -0.773 0.000 1.102 16 A HN 0.206 8.117 8.150 -0.397 0.000 0.513 17 V N -0.025 119.798 119.914 -0.152 0.000 3.087 17 V HA 0.542 4.624 4.120 -0.062 0.000 0.311 17 V C -2.194 173.887 176.094 -0.022 0.000 1.333 17 V CA -3.239 59.024 62.300 -0.062 0.000 1.054 17 V CB 2.839 34.647 31.823 -0.026 0.000 1.123 17 V HN 0.278 8.271 8.190 -0.153 0.105 0.473 18 N N -1.020 117.687 118.700 0.011 0.000 2.549 18 N HA 0.221 5.098 4.740 0.038 -0.114 0.290 18 N C -1.140 174.408 175.510 0.063 0.000 1.122 18 N CA -0.469 52.599 53.050 0.031 0.000 0.885 18 N CB 1.277 39.772 38.487 0.013 0.000 1.455 18 N HN -0.008 8.381 8.380 0.014 0.000 0.521 19 c N 2.061 120.727 118.600 0.109 0.000 3.287 19 c HA 0.458 5.125 4.570 0.162 0.000 0.260 19 c C -0.528 173.686 174.090 0.207 0.000 1.133 19 c CA -1.841 54.617 56.329 0.215 0.000 1.402 19 c CB -0.666 42.023 42.510 0.299 0.000 1.832 19 c HN 0.395 8.690 8.230 0.109 0.000 0.509 20 S N 3.534 119.154 115.700 -0.134 0.000 3.152 20 S HA 0.327 4.790 4.470 -0.352 -0.204 0.173 20 S C 0.070 174.077 174.600 -0.990 0.000 0.751 20 S CA 0.349 58.297 58.200 -0.421 0.000 0.933 20 S CB 1.165 64.306 63.200 -0.098 0.000 0.877 20 S HN -0.523 7.722 8.310 -0.109 0.000 0.766 21 S N 0.480 115.906 115.700 -0.456 0.000 4.112 21 S HA -0.261 4.091 4.470 -0.197 0.000 0.265 21 S C -0.501 173.941 174.600 -0.263 0.000 1.845 21 S CA 2.794 60.775 58.200 -0.366 0.000 4.199 21 S CB -0.879 62.063 63.200 -0.431 0.000 0.291 21 S HN 0.188 8.350 8.310 -0.246 0.000 0.455 22 D N 0.207 120.304 120.400 -0.505 0.000 2.500 22 D HA 0.281 5.137 4.640 0.360 0.000 0.217 22 D C -1.150 175.020 176.300 -0.216 0.000 1.159 22 D CA 0.430 54.427 54.000 -0.004 0.000 0.828 22 D CB 1.907 42.747 40.800 0.066 0.000 1.039 22 D HN 0.020 7.622 8.370 -1.218 0.037 0.512 23 F N -4.029 115.857 119.950 -0.106 0.000 3.050 23 F HA 0.328 4.160 4.527 -1.161 -0.002 0.382 23 F C -1.573 174.220 175.800 -0.012 0.000 1.246 23 F CA -1.344 56.402 58.000 -0.424 0.000 1.217 23 F CB 0.836 39.610 39.000 -0.377 0.000 1.795 23 F HN -0.596 6.739 8.300 -1.266 0.206 0.622 24 D N 1.765 122.360 120.400 0.326 0.000 2.342 24 D HA -0.011 4.747 4.640 0.197 0.000 0.221 24 D C -0.383 176.097 176.300 0.301 0.000 1.101 24 D CA -0.167 54.008 54.000 0.291 0.000 0.837 24 D CB -0.588 40.361 40.800 0.250 0.000 0.938 24 D HN 0.073 8.872 8.370 0.714 0.000 0.508 25 A N 0.447 123.453 122.820 0.311 0.000 2.539 25 A HA 0.086 4.675 4.320 0.219 -0.138 0.306 25 A C -1.478 176.234 177.584 0.214 0.000 1.392 25 A CA -0.791 51.398 52.037 0.253 0.000 1.060 25 A CB -0.607 18.558 19.000 0.275 0.000 1.134 25 A HN -0.123 8.092 8.150 0.248 0.083 0.542 26 c N 6.893 125.577 118.600 0.140 0.000 2.383 26 c HA 0.073 4.742 4.570 0.165 0.000 0.350 26 c C -0.992 173.111 174.090 0.022 0.000 1.173 26 c CA -0.475 55.922 56.329 0.112 0.000 1.645 26 c CB -1.516 41.054 42.510 0.100 0.000 2.221 26 c HN 0.173 8.474 8.230 0.120 0.000 0.528 27 L N 7.708 128.943 121.223 0.019 0.000 2.326 27 L HA 0.446 4.696 4.340 -0.151 0.000 0.278 27 L C -2.406 174.430 176.870 -0.056 0.000 1.092 27 L CA -0.678 54.088 54.840 -0.122 0.000 0.810 27 L CB 1.795 43.620 42.059 -0.390 0.000 1.153 27 L HN -0.207 8.089 8.230 0.109 0.000 0.439 28 I N 4.776 125.337 120.570 -0.016 0.000 2.405 28 I HA 0.215 4.553 4.170 0.060 -0.132 0.280 28 I C -1.264 174.905 176.117 0.086 0.000 1.027 28 I CA -0.898 60.444 61.300 0.069 0.000 1.161 28 I CB 0.695 38.791 38.000 0.159 0.000 1.300 28 I HN 0.072 8.264 8.210 -0.030 0.000 0.463 29 T N 9.094 123.680 114.554 0.052 0.000 2.889 29 T HA 0.080 4.518 4.350 0.147 0.000 0.291 29 T C -1.224 173.513 174.700 0.062 0.000 0.995 29 T CA -0.284 61.865 62.100 0.082 0.000 1.092 29 T CB 0.979 69.891 68.868 0.073 0.000 0.954 29 T HN -0.174 7.990 8.240 0.036 0.098 0.506 30 K N 5.258 125.694 120.400 0.059 0.000 2.679 30 K HA 0.103 4.408 4.320 -0.025 0.000 0.188 30 K C -2.000 174.599 176.600 -0.001 0.000 1.055 30 K CA -0.932 55.359 56.287 0.006 0.000 1.006 30 K CB 0.650 33.154 32.500 0.007 0.000 1.317 30 K HN 0.362 8.669 8.250 0.095 0.000 0.584 31 A N 2.969 125.780 122.820 -0.015 0.000 2.309 31 A HA 0.199 4.533 4.320 0.023 0.000 0.290 31 A C -0.115 177.450 177.584 -0.031 0.000 1.206 31 A CA -0.185 51.855 52.037 0.005 0.000 0.850 31 A CB 0.811 19.850 19.000 0.065 0.000 1.118 31 A HN -0.436 7.682 8.150 -0.052 0.000 0.523 32 G N 5.562 114.353 108.800 -0.014 0.000 3.284 32 G HA2 -0.377 3.576 3.960 -0.013 0.000 0.351 32 G HA3 -0.377 3.571 3.960 -0.020 0.000 0.351 32 G C -0.069 174.809 174.900 -0.037 0.000 1.232 32 G CA 2.128 47.216 45.100 -0.021 0.000 1.001 32 G HN 0.375 8.664 8.290 -0.002 0.000 0.639 33 L N 1.251 122.440 121.223 -0.058 0.000 2.758 33 L HA 0.203 4.512 4.340 -0.051 0.000 0.234 33 L C 0.128 176.937 176.870 -0.102 0.000 1.049 33 L CA 0.080 54.881 54.840 -0.064 0.000 0.908 33 L CB 1.435 43.463 42.059 -0.051 0.000 1.362 33 L HN -0.264 7.926 8.230 -0.066 0.000 0.499 34 Q N 0.846 120.552 119.800 -0.157 0.000 2.286 34 Q HA -0.052 4.168 4.340 -0.201 0.000 0.267 34 Q C -1.286 174.514 176.000 -0.332 0.000 1.028 34 Q CA -0.162 55.482 55.803 -0.266 0.000 0.901 34 Q CB 0.676 29.181 28.738 -0.388 0.000 1.183 34 Q HN -0.419 7.767 8.270 -0.141 0.000 0.392 35 V N 4.638 124.407 119.914 -0.242 0.000 2.408 35 V HA -0.007 4.091 4.120 -0.123 -0.052 0.267 35 V C -0.433 175.550 176.094 -0.184 0.000 1.047 35 V CA -0.514 61.692 62.300 -0.156 0.000 0.937 35 V CB 0.942 32.735 31.823 -0.049 0.000 0.999 35 V HN 0.355 8.433 8.190 -0.186 0.000 0.472 36 Y N 8.801 129.092 120.300 -0.015 0.000 2.636 36 Y HA -0.017 4.525 4.550 -0.014 0.000 0.334 36 Y C -1.024 174.852 175.900 -0.039 0.000 1.286 36 Y CA -1.150 56.932 58.100 -0.029 0.000 1.688 36 Y CB -1.384 37.043 38.460 -0.054 0.000 1.662 36 Y HN 0.478 8.673 8.280 -0.001 0.085 0.465 37 N N 4.506 123.285 118.700 0.132 0.000 2.444 37 N HA 0.173 5.094 4.740 0.056 -0.147 0.271 37 N C -1.632 173.937 175.510 0.099 0.000 1.069 37 N CA 0.500 53.603 53.050 0.088 0.000 0.965 37 N CB 1.814 40.352 38.487 0.085 0.000 1.092 37 N HN -0.402 8.011 8.380 0.110 0.033 0.476 38 K N 4.532 124.986 120.400 0.088 0.000 2.428 38 K HA 0.456 4.839 4.320 0.104 0.000 0.279 38 K C -2.333 174.369 176.600 0.171 0.000 1.041 38 K CA -1.555 54.807 56.287 0.126 0.000 0.887 38 K CB 4.124 36.722 32.500 0.164 0.000 1.535 38 K HN -0.019 8.261 8.250 0.050 0.000 0.417 39 c N -1.732 116.971 118.600 0.171 0.000 2.443 39 c HA 0.104 4.818 4.570 0.239 0.000 0.369 39 c C -0.894 173.382 174.090 0.310 0.000 1.241 39 c CA -0.405 56.060 56.329 0.226 0.000 2.413 39 c CB 0.091 42.755 42.510 0.256 0.000 2.451 39 c HN 0.159 8.450 8.230 0.102 0.000 0.595 40 W N 0.752 122.048 121.300 -0.007 0.000 3.075 40 W HA 0.130 4.657 4.660 -0.223 0.000 0.334 40 W C -2.433 174.018 176.519 -0.114 0.000 1.243 40 W CA -1.000 56.277 57.345 -0.113 0.000 1.170 40 W CB 4.420 33.817 29.460 -0.105 0.000 1.452 40 W HN 0.602 8.928 8.180 0.367 0.074 0.572 41 K N 2.250 122.403 120.400 -0.411 0.000 2.250 41 K HA 0.183 4.002 4.320 -1.028 -0.116 0.285 41 K C 1.547 177.935 176.600 -0.354 0.000 1.097 41 K CA -0.492 55.414 56.287 -0.636 0.000 0.913 41 K CB -0.585 31.593 32.500 -0.538 0.000 1.179 41 K HN 0.213 7.887 8.250 -0.960 0.000 0.462 42 F N 3.314 123.408 119.950 0.240 0.000 2.065 42 F HA -0.559 4.075 4.527 0.179 0.000 0.286 42 F C 1.270 177.176 175.800 0.177 0.000 1.072 42 F CA 2.927 61.036 58.000 0.183 0.000 1.288 42 F CB -1.129 37.936 39.000 0.109 0.000 0.963 42 F HN -0.114 7.452 8.300 -1.222 0.000 0.496 43 E N -0.606 119.830 120.200 0.394 0.000 2.379 43 E HA -0.107 4.335 4.350 0.153 0.000 0.209 43 E C -0.858 175.645 176.600 -0.163 0.000 1.284 43 E CA 0.071 56.559 56.400 0.147 0.000 1.333 43 E CB -1.380 28.392 29.700 0.120 0.000 1.307 43 E HN 0.184 8.826 8.360 0.483 0.008 0.441 44 H N -4.365 114.797 119.070 0.154 0.000 3.480 44 H HA 0.145 4.788 4.556 0.145 0.000 0.257 44 H C -0.874 174.607 175.328 0.255 0.000 1.196 44 H CA 0.161 56.332 56.048 0.205 0.000 1.100 44 H CB 1.904 31.766 29.762 0.168 0.000 1.683 44 H HN -0.310 8.041 8.280 0.300 0.109 0.702 45 c N 2.367 121.120 118.600 0.255 0.000 2.687 45 c HA 0.091 4.619 4.570 -0.070 0.000 0.465 45 c C -0.367 173.790 174.090 0.112 0.000 1.304 45 c CA -1.300 55.081 56.329 0.087 0.000 1.620 45 c CB -3.099 39.461 42.510 0.083 0.000 2.212 45 c HN -0.381 7.996 8.230 0.245 0.000 0.616 46 N N 2.959 121.732 118.700 0.123 0.000 2.158 46 N HA -0.058 4.781 4.740 0.165 0.000 0.190 46 N C 0.395 176.086 175.510 0.303 0.000 1.060 46 N CA 2.622 55.778 53.050 0.176 0.000 0.872 46 N CB 0.265 38.845 38.487 0.155 0.000 1.055 46 N HN -0.206 8.162 8.380 0.123 0.086 0.452 47 F N -1.149 118.858 119.950 0.095 0.000 2.060 47 F HA 0.466 5.195 4.527 0.337 0.000 0.218 47 F C 0.761 176.614 175.800 0.088 0.000 1.186 47 F CA 0.425 58.536 58.000 0.185 0.000 1.281 47 F CB 1.101 40.178 39.000 0.128 0.000 1.741 47 F HN -0.157 8.301 8.300 0.265 0.000 0.359 48 N N -0.825 117.582 118.700 -0.488 0.000 2.336 48 N HA -0.130 4.188 4.740 -0.703 0.000 0.189 48 N C 0.012 175.350 175.510 -0.288 0.000 1.113 48 N CA 0.918 53.630 53.050 -0.563 0.000 0.858 48 N CB 0.471 38.687 38.487 -0.452 0.000 0.970 48 N HN 0.005 8.372 8.380 -0.022 0.000 0.471 49 D N -1.893 118.440 120.400 -0.111 0.000 2.311 49 D HA -0.291 4.419 4.640 0.117 0.000 0.212 49 D C 1.106 177.459 176.300 0.089 0.000 0.972 49 D CA 2.685 56.732 54.000 0.079 0.000 0.887 49 D CB -0.851 40.069 40.800 0.200 0.000 0.915 49 D HN 0.001 8.279 8.370 -0.042 0.067 0.497 50 V N -1.674 117.967 119.914 -0.456 0.000 2.300 50 V HA -0.158 2.850 4.120 -1.853 0.000 0.241 50 V C 1.337 176.722 176.094 -1.182 0.000 1.034 50 V CA 3.444 64.986 62.300 -1.263 0.000 1.021 50 V CB -0.086 30.860 31.823 -1.463 0.000 0.662 50 V HN -0.836 6.938 8.190 -0.592 0.060 0.458 51 T N -3.401 110.697 114.554 -0.760 0.000 3.219 51 T HA 0.029 4.090 4.350 -0.481 0.000 0.249 51 T C 0.948 175.511 174.700 -0.227 0.000 1.099 51 T CA 0.663 62.500 62.100 -0.438 0.000 0.988 51 T CB -0.516 68.192 68.868 -0.266 0.000 0.999 51 T HN 0.015 7.760 8.240 -0.825 0.000 0.550 52 T N 3.426 117.891 114.554 -0.147 0.000 2.622 52 T HA -0.304 4.147 4.350 -0.064 -0.140 0.266 52 T C 1.233 175.932 174.700 -0.001 0.000 1.047 52 T CA 4.635 66.714 62.100 -0.034 0.000 1.159 52 T CB -0.059 68.836 68.868 0.045 0.000 0.863 52 T HN -0.176 7.827 8.240 -0.183 0.127 0.422 53 R N -0.801 119.759 120.500 0.100 0.000 2.323 53 R HA -0.085 4.251 4.340 -0.007 0.000 0.198 53 R C 0.175 176.453 176.300 -0.035 0.000 0.988 53 R CA 2.038 58.171 56.100 0.055 0.000 1.041 53 R CB -0.266 30.097 30.300 0.105 0.000 0.926 53 R HN 0.010 8.433 8.270 0.254 0.000 0.476 54 L N -1.805 119.356 121.223 -0.104 0.000 3.141 54 L HA 0.195 4.278 4.340 -0.428 0.000 0.267 54 L C -1.514 175.159 176.870 -0.327 0.000 1.281 54 L CA -0.767 53.881 54.840 -0.320 0.000 1.037 54 L CB -1.238 40.648 42.059 -0.289 0.000 1.407 54 L HN -0.697 7.339 8.230 -0.081 0.145 0.566 55 R N -1.387 119.000 120.500 -0.190 0.000 1.523 55 R HA -0.385 3.916 4.340 -0.066 0.000 0.408 55 R C -1.947 174.324 176.300 -0.049 0.000 1.263 55 R CA 0.898 56.947 56.100 -0.086 0.000 0.934 55 R CB -1.000 29.286 30.300 -0.023 0.000 2.954 55 R HN -0.718 7.393 8.270 -0.154 0.067 0.496 56 E N 2.944 123.114 120.200 -0.050 0.000 2.316 56 E HA 0.124 4.426 4.350 -0.080 0.000 0.258 56 E C -2.106 174.478 176.600 -0.028 0.000 0.952 56 E CA -1.270 55.088 56.400 -0.070 0.000 0.818 56 E CB 2.869 32.500 29.700 -0.116 0.000 1.260 56 E HN 0.001 8.336 8.360 -0.041 0.000 0.416 57 N N -0.947 117.733 118.700 -0.035 0.000 2.640 57 N HA -0.109 4.661 4.740 0.050 0.000 0.385 57 N C -1.866 173.677 175.510 0.054 0.000 0.628 57 N CA 0.415 53.481 53.050 0.026 0.000 2.003 57 N CB 0.030 38.537 38.487 0.033 0.000 1.024 57 N HN -0.045 8.277 8.380 -0.097 0.000 1.991 58 E N 1.800 122.032 120.200 0.053 0.000 3.858 58 E HA 0.265 4.694 4.350 0.133 0.000 0.208 58 E C -0.284 176.341 176.600 0.042 0.000 1.041 58 E CA -0.822 55.625 56.400 0.079 0.000 1.368 58 E CB 0.198 29.944 29.700 0.077 0.000 1.176 58 E HN 0.048 8.433 8.360 0.041 0.000 0.448 59 L N -4.279 116.958 121.223 0.024 0.000 2.636 59 L HA 0.253 4.604 4.340 0.018 0.000 0.163 59 L C -0.023 176.829 176.870 -0.030 0.000 1.052 59 L CA 0.814 55.667 54.840 0.022 0.000 1.170 59 L CB 0.689 42.788 42.059 0.066 0.000 1.864 59 L HN -0.537 7.700 8.230 0.011 0.000 0.472 60 T N -2.047 112.473 114.554 -0.057 0.000 3.588 60 T HA 0.120 4.274 4.350 -0.327 0.000 0.253 60 T C -1.737 172.863 174.700 -0.168 0.000 0.887 60 T CA 0.143 62.133 62.100 -0.184 0.000 1.582 60 T CB 0.227 69.038 68.868 -0.095 0.000 0.810 60 T HN -0.087 8.160 8.240 0.012 0.000 0.598 61 Y N 1.326 121.614 120.300 -0.019 0.000 2.301 61 Y HA 0.342 5.053 4.550 -0.001 -0.161 0.325 61 Y C -1.848 174.091 175.900 0.065 0.000 1.203 61 Y CA -2.805 55.283 58.100 -0.020 0.000 1.255 61 Y CB 1.144 39.526 38.460 -0.130 0.000 1.232 61 Y HN -0.689 7.094 8.280 -0.828 0.000 0.501 62 Y N 4.166 124.548 120.300 0.137 0.000 2.376 62 Y HA 0.381 4.981 4.550 0.083 0.000 0.326 62 Y C -1.697 174.283 175.900 0.135 0.000 0.970 62 Y CA -1.456 56.703 58.100 0.099 0.000 1.248 62 Y CB 1.909 40.387 38.460 0.030 0.000 1.117 62 Y HN 0.184 8.643 8.280 0.299 0.000 0.476 63 c N 5.364 123.750 118.600 -0.357 0.000 2.255 63 c HA 0.742 5.287 4.570 -0.338 -0.178 0.326 63 c C 0.051 173.821 174.090 -0.534 0.000 1.258 63 c CA -3.695 52.409 56.329 -0.375 0.000 1.676 63 c CB -1.219 41.214 42.510 -0.130 0.000 2.314 63 c HN 0.219 8.404 8.230 -0.074 0.000 0.509 64 c N 4.465 122.762 118.600 -0.505 0.000 2.325 64 c HA 0.231 4.654 4.570 -0.244 0.000 0.370 64 c C -1.282 172.787 174.090 -0.036 0.000 1.217 64 c CA -1.609 54.567 56.329 -0.256 0.000 2.254 64 c CB 2.505 44.948 42.510 -0.110 0.000 2.282 64 c HN 0.478 8.460 8.230 -0.413 0.000 0.564 65 K N -0.027 120.395 120.400 0.036 0.000 3.394 65 K HA 0.209 4.782 4.320 0.117 -0.183 0.166 65 K C -1.074 175.574 176.600 0.081 0.000 1.063 65 K CA 0.345 56.687 56.287 0.092 0.000 0.764 65 K CB -0.110 32.463 32.500 0.121 0.000 0.870 65 K HN 0.356 8.630 8.250 0.040 0.000 0.556 66 K N -0.338 120.109 120.400 0.077 0.000 2.770 66 K HA 0.140 4.493 4.320 0.055 0.000 0.195 66 K C -1.624 175.017 176.600 0.069 0.000 1.515 66 K CA 0.316 56.643 56.287 0.067 0.000 1.199 66 K CB 1.750 34.291 32.500 0.069 0.000 1.681 66 K HN 0.218 8.516 8.250 0.081 0.000 0.586 67 D N -4.611 115.840 120.400 0.084 0.000 3.213 67 D HA 0.056 4.742 4.640 0.077 0.000 0.357 67 D C 0.267 176.636 176.300 0.114 0.000 1.446 67 D CA -0.288 53.765 54.000 0.088 0.000 0.893 67 D CB 1.195 42.044 40.800 0.081 0.000 1.466 67 D HN -0.803 7.622 8.370 0.091 0.000 0.541 68 L N -3.399 117.903 121.223 0.131 0.000 2.211 68 L HA -0.235 4.334 4.340 0.158 -0.135 0.216 68 L C 0.179 177.181 176.870 0.219 0.000 1.092 68 L CA 2.377 57.334 54.840 0.194 0.000 0.767 68 L CB -0.994 41.234 42.059 0.282 0.000 0.894 68 L HN 0.136 8.434 8.230 0.114 0.000 0.437 69 c N -8.366 110.341 118.600 0.178 0.000 4.056 69 c HA -0.282 4.379 4.570 0.151 0.000 0.298 69 c C -1.072 173.129 174.090 0.186 0.000 1.456 69 c CA 0.117 56.551 56.329 0.176 0.000 2.037 69 c CB -2.944 39.672 42.510 0.177 0.000 1.295 69 c HN 0.207 8.487 8.230 0.155 0.043 0.733 70 N N 0.000 118.792 118.700 0.153 0.000 1.763 70 N HA 0.000 4.750 4.740 0.017 0.000 0.220 70 N CA 0.000 53.057 53.050 0.012 0.000 0.885 70 N CB 0.000 38.536 38.487 0.081 0.000 1.341 70 N HN 0.000 8.472 8.380 0.192 0.023 0.667