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 1cds_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQcYNcPNPT ADcKTAVNcS SDFDAcLITK AGLQVYNKcW KFEHcNFNDV DATA SEQUENCE TTRLRENELT YYccKKDLcN FNEQLEN 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 4.365 4.340 0.041 0.000 0.000 1 L C 0.000 176.904 176.870 0.057 0.000 0.000 1 L CA 0.000 54.874 54.840 0.057 0.000 0.000 1 L CB 0.000 42.110 42.059 0.085 0.000 0.000 2 Q N 0.481 120.312 119.800 0.052 0.000 2.417 2 Q HA -0.049 4.320 4.340 0.048 0.000 0.241 2 Q C -1.187 174.860 176.000 0.077 0.000 1.008 2 Q CA 1.025 56.866 55.803 0.062 0.000 0.901 2 Q CB 1.056 29.841 28.738 0.079 0.000 1.259 2 Q HN 0.299 8.597 8.270 0.047 0.000 0.489 3 c N -1.632 117.031 118.600 0.104 0.000 3.239 3 c HA 0.394 5.046 4.570 0.136 0.000 0.329 3 c C -1.289 172.978 174.090 0.295 0.000 1.252 3 c CA 0.022 56.436 56.329 0.141 0.000 1.323 3 c CB 3.909 46.434 42.510 0.025 0.000 1.663 3 c HN 0.103 8.388 8.230 0.090 0.000 0.487 4 Y N 0.407 120.714 120.300 0.011 0.000 2.304 4 Y HA 0.115 4.789 4.550 0.012 -0.117 0.327 4 Y C -1.049 174.853 175.900 0.004 0.000 1.209 4 Y CA -1.244 56.866 58.100 0.017 0.000 1.299 4 Y CB 1.300 39.785 38.460 0.042 0.000 1.249 4 Y HN 0.612 9.079 8.280 0.312 0.000 0.519 5 N N 0.673 119.432 118.700 0.099 0.000 2.629 5 N HA 0.416 5.462 4.740 0.092 -0.251 0.277 5 N C -1.362 174.166 175.510 0.030 0.000 1.188 5 N CA -0.282 52.802 53.050 0.057 0.000 0.835 5 N CB 1.799 40.289 38.487 0.004 0.000 1.420 5 N HN -0.358 8.029 8.380 0.012 0.000 0.542 6 c N 4.445 123.078 118.600 0.055 0.000 2.335 6 c HA 0.438 5.011 4.570 0.006 0.000 0.363 6 c C -1.796 172.320 174.090 0.044 0.000 1.198 6 c CA -3.168 53.181 56.329 0.032 0.000 2.279 6 c CB 0.866 43.397 42.510 0.035 0.000 2.334 6 c HN 0.225 8.508 8.230 0.089 0.000 0.559 7 P HA 0.107 4.551 4.420 0.041 0.000 0.241 7 P C -2.006 175.322 177.300 0.048 0.000 1.191 7 P CA 0.985 64.106 63.100 0.036 0.000 0.771 7 P CB 0.170 31.881 31.700 0.020 0.000 0.929 8 N N -2.020 116.707 118.700 0.044 0.000 2.484 8 N HA 0.153 4.933 4.740 0.066 0.000 0.269 8 N C -2.922 172.589 175.510 0.002 0.000 1.237 8 N CA -2.577 50.496 53.050 0.038 0.000 0.838 8 N CB -0.423 38.074 38.487 0.016 0.000 1.593 8 N HN -0.334 7.997 8.380 0.037 0.071 0.485 9 P HA 0.155 4.555 4.420 -0.267 -0.140 0.252 9 P C -1.121 176.059 177.300 -0.199 0.000 1.727 9 P CA -0.318 62.618 63.100 -0.274 0.000 1.134 9 P CB -1.330 29.987 31.700 -0.639 0.000 1.876 10 T N 2.044 116.531 114.554 -0.113 0.000 2.940 10 T HA 0.125 4.425 4.350 -0.083 0.000 0.288 10 T C -0.807 173.858 174.700 -0.058 0.000 1.045 10 T CA -2.824 59.233 62.100 -0.073 0.000 1.018 10 T CB 2.254 71.102 68.868 -0.033 0.000 1.151 10 T HN -0.378 7.790 8.240 -0.080 0.023 0.529 11 A N 1.988 124.785 122.820 -0.039 0.000 3.159 11 A HA 0.222 4.528 4.320 -0.023 0.000 0.301 11 A C -0.949 176.639 177.584 0.005 0.000 1.271 11 A CA 0.232 52.256 52.037 -0.021 0.000 0.998 11 A CB 0.037 19.022 19.000 -0.026 0.000 1.101 11 A HN 0.358 8.487 8.150 -0.036 0.000 0.610 12 D N -2.448 117.962 120.400 0.017 0.000 3.091 12 D HA 0.048 4.715 4.640 0.045 0.000 0.306 12 D C -1.858 174.468 176.300 0.044 0.000 1.660 12 D CA 0.136 54.156 54.000 0.033 0.000 0.795 12 D CB 0.664 41.475 40.800 0.018 0.000 1.331 12 D HN -0.271 8.034 8.370 0.012 0.072 0.490 13 c N 2.322 120.959 118.600 0.061 0.000 2.464 13 c HA -0.029 4.559 4.570 0.029 0.000 0.370 13 c C -0.690 173.467 174.090 0.111 0.000 1.267 13 c CA -0.457 55.910 56.329 0.064 0.000 1.781 13 c CB -1.110 41.445 42.510 0.074 0.000 2.431 13 c HN 0.006 8.273 8.230 0.062 0.000 0.556 14 K N 6.426 126.848 120.400 0.036 0.000 3.045 14 K HA 0.238 4.682 4.320 0.207 0.000 0.211 14 K C -1.219 175.257 176.600 -0.208 0.000 1.141 14 K CA -1.535 54.772 56.287 0.032 0.000 1.036 14 K CB -0.508 32.028 32.500 0.060 0.000 0.851 14 K HN 0.184 8.435 8.250 0.000 0.000 0.462 15 T N 1.798 116.116 114.554 -0.393 0.000 2.809 15 T HA 0.081 4.218 4.350 -0.355 0.000 0.296 15 T C -1.875 172.324 174.700 -0.836 0.000 1.015 15 T CA -0.921 60.910 62.100 -0.449 0.000 0.954 15 T CB 1.521 70.255 68.868 -0.223 0.000 0.950 15 T HN -0.681 7.318 8.240 -0.306 0.057 0.450 16 A N 6.499 128.810 122.820 -0.849 0.000 2.286 16 A HA 0.100 3.864 4.320 -0.926 0.000 0.286 16 A C -1.757 175.706 177.584 -0.203 0.000 1.097 16 A CA -0.718 50.925 52.037 -0.657 0.000 0.821 16 A CB 0.965 19.865 19.000 -0.168 0.000 1.076 16 A HN 0.342 8.148 8.150 -0.573 0.000 0.490 17 V N 0.112 119.998 119.914 -0.046 0.000 3.036 17 V HA 0.029 4.131 4.120 -0.031 0.000 0.280 17 V C -1.959 174.137 176.094 0.003 0.000 1.497 17 V CA -1.533 60.749 62.300 -0.029 0.000 0.982 17 V CB 3.208 35.000 31.823 -0.053 0.000 1.171 17 V HN -0.030 8.195 8.190 0.058 0.000 0.444 18 N N 6.347 125.048 118.700 0.001 0.000 2.458 18 N HA -0.097 4.654 4.740 0.019 0.000 0.258 18 N C -1.154 174.340 175.510 -0.027 0.000 1.219 18 N CA 1.709 54.762 53.050 0.006 0.000 0.902 18 N CB 0.327 38.824 38.487 0.016 0.000 1.076 18 N HN 0.312 8.691 8.380 -0.002 0.000 0.455 19 c N 6.414 124.978 118.600 -0.060 0.000 2.306 19 c HA 0.134 4.588 4.570 -0.194 0.000 0.341 19 c C -0.314 173.772 174.090 -0.007 0.000 1.381 19 c CA -1.028 55.178 56.329 -0.204 0.000 1.784 19 c CB -2.193 39.988 42.510 -0.548 0.000 2.555 19 c HN 0.487 8.701 8.230 -0.027 0.000 0.565 20 S N -0.585 115.162 115.700 0.079 0.000 3.085 20 S HA -0.262 4.268 4.470 0.099 0.000 0.635 20 S C -1.140 173.620 174.600 0.267 0.000 2.922 20 S CA 1.106 59.400 58.200 0.157 0.000 3.129 20 S CB 0.037 63.341 63.200 0.173 0.000 0.332 20 S HN -0.283 7.959 8.310 0.035 0.089 1.789 21 S N 0.671 116.482 115.700 0.184 0.000 2.652 21 S HA -0.015 4.531 4.470 0.127 0.000 0.267 21 S C 0.018 174.593 174.600 -0.041 0.000 1.201 21 S CA 0.456 58.717 58.200 0.102 0.000 0.996 21 S CB 0.713 63.920 63.200 0.012 0.000 1.054 21 S HN -0.063 8.324 8.310 0.128 0.000 0.561 22 D N -2.214 118.033 120.400 -0.255 0.000 2.873 22 D HA -0.203 4.160 4.640 -0.461 0.000 0.228 22 D C -2.179 173.363 176.300 -1.264 0.000 1.122 22 D CA 1.376 54.962 54.000 -0.689 0.000 0.758 22 D CB -0.075 40.234 40.800 -0.819 0.000 1.094 22 D HN 0.330 8.616 8.370 -0.140 0.000 0.434 23 F N -4.156 115.761 119.950 -0.055 0.000 2.651 23 F HA 0.071 4.561 4.527 -0.061 0.000 0.329 23 F C -1.869 173.925 175.800 -0.010 0.000 1.186 23 F CA -0.667 57.310 58.000 -0.039 0.000 1.046 23 F CB 2.034 41.021 39.000 -0.021 0.000 1.296 23 F HN -0.651 7.594 8.300 -0.091 0.000 0.497 24 D N 1.840 122.337 120.400 0.161 0.000 2.582 24 D HA 0.170 4.858 4.640 0.080 0.000 0.246 24 D C -1.508 174.849 176.300 0.096 0.000 1.334 24 D CA -0.559 53.498 54.000 0.094 0.000 0.805 24 D CB 2.459 43.287 40.800 0.046 0.000 1.087 24 D HN 0.184 8.654 8.370 0.168 0.000 0.499 25 A N -1.797 121.128 122.820 0.174 0.000 2.604 25 A HA 0.543 5.140 4.320 0.045 -0.249 0.285 25 A C -1.684 176.003 177.584 0.173 0.000 1.095 25 A CA -0.960 51.172 52.037 0.159 0.000 0.842 25 A CB 0.938 20.135 19.000 0.328 0.000 1.385 25 A HN -0.474 7.819 8.150 0.239 0.000 0.404 26 c N 4.071 122.712 118.600 0.069 0.000 2.702 26 c HA 0.009 4.632 4.570 0.089 0.000 0.411 26 c C -0.744 173.379 174.090 0.056 0.000 1.286 26 c CA 2.108 58.469 56.329 0.053 0.000 1.979 26 c CB -0.084 42.413 42.510 -0.021 0.000 2.728 26 c HN 0.312 8.552 8.230 0.018 0.000 0.652 27 L N 5.620 126.903 121.223 0.100 0.000 2.381 27 L HA 0.528 5.025 4.340 0.017 -0.147 0.274 27 L C -2.417 174.481 176.870 0.046 0.000 0.988 27 L CA -0.772 54.120 54.840 0.086 0.000 0.824 27 L CB 3.849 46.034 42.059 0.209 0.000 1.263 27 L HN -0.033 8.226 8.230 0.115 0.040 0.410 28 I N 7.150 127.720 120.570 -0.001 0.000 2.502 28 I HA 0.534 4.838 4.170 0.030 -0.115 0.276 28 I C -1.644 174.494 176.117 0.036 0.000 1.057 28 I CA -1.777 59.526 61.300 0.005 0.000 1.163 28 I CB 1.125 39.086 38.000 -0.065 0.000 1.288 28 I HN 0.108 8.303 8.210 -0.026 0.000 0.479 29 T N 11.671 126.274 114.554 0.083 0.000 2.928 29 T HA 0.395 4.857 4.350 0.068 -0.072 0.284 29 T C -2.180 172.580 174.700 0.100 0.000 1.008 29 T CA -0.273 61.888 62.100 0.101 0.000 1.057 29 T CB 1.504 70.452 68.868 0.135 0.000 1.018 29 T HN 0.350 8.663 8.240 0.121 0.000 0.493 30 K N 5.519 125.963 120.400 0.072 0.000 2.814 30 K HA 0.519 5.034 4.320 0.013 -0.187 0.205 30 K C -1.497 175.134 176.600 0.051 0.000 1.093 30 K CA -0.667 55.639 56.287 0.033 0.000 1.035 30 K CB 1.463 33.957 32.500 -0.009 0.000 1.220 30 K HN 0.199 8.488 8.250 0.064 0.000 0.576 31 A N 6.065 128.943 122.820 0.097 0.000 2.990 31 A HA 0.139 4.513 4.320 0.090 0.000 0.282 31 A C -0.679 176.937 177.584 0.053 0.000 1.688 31 A CA -0.222 51.877 52.037 0.103 0.000 1.391 31 A CB -1.217 17.895 19.000 0.186 0.000 1.112 31 A HN 0.143 8.373 8.150 0.134 0.000 0.588 32 G N 5.386 114.204 108.800 0.030 0.000 2.728 32 G HA2 -0.306 3.662 3.960 0.014 0.000 0.269 32 G HA3 -0.306 3.665 3.960 0.019 0.000 0.269 32 G C -0.584 174.311 174.900 -0.008 0.000 1.334 32 G CA 0.922 46.030 45.100 0.014 0.000 0.974 32 G HN -0.079 8.195 8.290 0.030 0.034 0.550 33 L N -0.045 121.167 121.223 -0.019 0.000 2.693 33 L HA 0.442 4.763 4.340 -0.032 0.000 0.235 33 L C -0.256 176.570 176.870 -0.073 0.000 1.127 33 L CA -0.810 54.008 54.840 -0.036 0.000 0.914 33 L CB 0.506 42.549 42.059 -0.026 0.000 1.193 33 L HN -0.045 8.177 8.230 -0.012 0.000 0.502 34 Q N 1.073 120.812 119.800 -0.103 0.000 2.296 34 Q HA 0.056 4.263 4.340 -0.222 0.000 0.257 34 Q C -1.159 174.661 176.000 -0.301 0.000 0.942 34 Q CA -0.216 55.444 55.803 -0.240 0.000 0.939 34 Q CB 1.094 29.650 28.738 -0.304 0.000 1.198 34 Q HN -0.818 7.362 8.270 -0.064 0.052 0.429 35 V N 5.001 124.739 119.914 -0.293 0.000 2.333 35 V HA 0.175 4.374 4.120 -0.118 -0.150 0.274 35 V C -0.858 175.092 176.094 -0.239 0.000 1.028 35 V CA -1.604 60.583 62.300 -0.188 0.000 0.851 35 V CB 0.678 32.449 31.823 -0.086 0.000 1.000 35 V HN 0.501 8.534 8.190 -0.261 0.000 0.456 36 Y N 8.168 128.486 120.300 0.030 0.000 2.477 36 Y HA 0.006 4.589 4.550 0.056 0.000 0.349 36 Y C -1.232 174.703 175.900 0.057 0.000 0.977 36 Y CA -0.700 57.430 58.100 0.049 0.000 1.214 36 Y CB 0.093 38.584 38.460 0.052 0.000 1.124 36 Y HN 0.200 8.519 8.280 0.065 0.000 0.521 37 N N 5.388 124.210 118.700 0.203 0.000 2.678 37 N HA 0.356 5.315 4.740 0.135 -0.138 0.231 37 N C -1.696 173.919 175.510 0.175 0.000 1.038 37 N CA -0.506 52.642 53.050 0.164 0.000 0.932 37 N CB 1.080 39.666 38.487 0.166 0.000 1.176 37 N HN 0.351 8.841 8.380 0.182 0.000 0.511 38 K N 1.177 121.688 120.400 0.184 0.000 2.443 38 K HA 0.696 5.177 4.320 0.086 -0.109 0.251 38 K C -0.814 175.869 176.600 0.139 0.000 0.972 38 K CA -2.009 54.367 56.287 0.148 0.000 0.833 38 K CB 4.756 37.381 32.500 0.207 0.000 1.317 38 K HN -0.538 7.831 8.250 0.198 0.000 0.441 39 c N -0.560 118.020 118.600 -0.034 0.000 2.605 39 c HA -0.105 4.501 4.570 0.061 0.000 0.404 39 c C -0.987 173.231 174.090 0.213 0.000 1.284 39 c CA -0.763 55.529 56.329 -0.062 0.000 2.199 39 c CB 0.005 42.192 42.510 -0.538 0.000 2.647 39 c HN 0.331 8.465 8.230 -0.159 0.000 0.604 40 W N 3.108 124.517 121.300 0.182 0.000 3.075 40 W HA 0.222 5.097 4.660 0.358 0.000 0.334 40 W C -2.110 174.559 176.519 0.249 0.000 1.243 40 W CA -1.059 56.445 57.345 0.265 0.000 1.170 40 W CB 4.049 33.605 29.460 0.160 0.000 1.452 40 W HN 0.325 8.736 8.180 0.386 0.000 0.572 41 K N 0.355 120.915 120.400 0.265 0.000 2.090 41 K HA -0.039 4.367 4.320 0.142 0.000 0.250 41 K C -0.565 176.249 176.600 0.358 0.000 1.004 41 K CA -0.244 56.125 56.287 0.137 0.000 0.919 41 K CB 0.820 33.122 32.500 -0.329 0.000 1.045 41 K HN 0.203 8.367 8.250 -0.144 0.000 0.471 42 F N 2.534 122.537 119.950 0.088 0.000 2.335 42 F HA -0.007 4.609 4.527 0.149 0.000 0.296 42 F C 2.019 177.899 175.800 0.132 0.000 1.091 42 F CA 1.974 60.043 58.000 0.114 0.000 1.399 42 F CB 0.356 39.394 39.000 0.063 0.000 1.067 42 F HN 0.214 8.690 8.300 0.293 0.000 0.520 43 E N -1.666 118.594 120.200 0.100 0.000 2.268 43 E HA -0.247 4.112 4.350 0.014 0.000 0.195 43 E C 0.050 176.828 176.600 0.297 0.000 0.995 43 E CA 1.971 58.431 56.400 0.100 0.000 0.836 43 E CB -0.414 29.355 29.700 0.115 0.000 0.763 43 E HN 0.610 9.031 8.360 0.102 0.000 0.491 44 H N -6.185 112.969 119.070 0.140 0.000 2.505 44 H HA 0.186 5.061 4.556 0.130 -0.241 0.289 44 H C -0.914 174.513 175.328 0.165 0.000 1.052 44 H CA -1.080 55.109 56.048 0.236 0.000 1.156 44 H CB -0.230 29.818 29.762 0.478 0.000 1.507 44 H HN -0.275 8.005 8.280 0.229 0.138 0.548 45 c N 1.765 120.440 118.600 0.124 0.000 2.484 45 c HA 0.081 4.618 4.570 -0.055 0.000 0.494 45 c C -1.009 173.081 174.090 0.001 0.000 1.052 45 c CA -0.033 56.300 56.329 0.006 0.000 1.307 45 c CB -2.894 39.580 42.510 -0.061 0.000 1.464 45 c HN -0.336 7.733 8.230 0.044 0.188 0.564 46 N N 1.596 120.217 118.700 -0.131 0.000 2.831 46 N HA 0.140 4.940 4.740 0.099 0.000 0.276 46 N C -0.450 174.872 175.510 -0.314 0.000 1.416 46 N CA -1.737 51.272 53.050 -0.068 0.000 0.799 46 N CB 2.106 40.583 38.487 -0.017 0.000 1.554 46 N HN -0.535 7.657 8.380 -0.247 0.040 0.541 47 F N 1.863 121.715 119.950 -0.164 0.000 2.913 47 F HA 0.098 4.370 4.527 -0.425 0.000 0.293 47 F C -0.986 174.698 175.800 -0.193 0.000 1.223 47 F CA -0.878 56.999 58.000 -0.205 0.000 1.393 47 F CB -1.603 37.395 39.000 -0.004 0.000 1.102 47 F HN 0.308 8.731 8.300 0.205 0.000 0.524 48 N N -0.663 118.037 118.700 -0.001 0.000 2.247 48 N HA 0.045 4.804 4.740 0.032 0.000 0.317 48 N C -0.075 175.401 175.510 -0.056 0.000 0.873 48 N CA 1.324 54.372 53.050 -0.003 0.000 0.629 48 N CB 0.773 39.261 38.487 0.002 0.000 2.199 48 N HN -0.464 7.707 8.380 -0.168 0.107 0.945 49 D N -0.797 119.554 120.400 -0.082 0.000 2.312 49 D HA -0.125 4.507 4.640 -0.013 0.000 0.211 49 D C 1.485 177.823 176.300 0.063 0.000 0.964 49 D CA 2.900 56.897 54.000 -0.005 0.000 0.877 49 D CB -0.146 40.686 40.800 0.052 0.000 0.924 49 D HN 0.315 8.623 8.370 -0.104 0.000 0.515 50 V N -2.040 117.724 119.914 -0.249 0.000 3.263 50 V HA -0.050 3.823 4.120 -0.412 0.000 0.248 50 V C 0.797 176.729 176.094 -0.270 0.000 1.145 50 V CA 2.870 64.867 62.300 -0.505 0.000 1.107 50 V CB 0.501 31.697 31.823 -1.045 0.000 0.797 50 V HN -0.850 7.086 8.190 -0.351 0.043 0.467 51 T N -1.696 112.746 114.554 -0.186 0.000 3.088 51 T HA -0.121 4.178 4.350 -0.085 0.000 0.259 51 T C 1.319 176.009 174.700 -0.017 0.000 1.122 51 T CA 3.572 65.631 62.100 -0.068 0.000 1.095 51 T CB -0.566 68.319 68.868 0.028 0.000 0.930 51 T HN 0.231 8.263 8.240 -0.206 0.083 0.508 52 T N 3.815 118.369 114.554 0.000 0.000 3.021 52 T HA 0.151 4.506 4.350 0.009 0.000 0.245 52 T C 1.179 175.910 174.700 0.053 0.000 1.028 52 T CA 3.288 65.400 62.100 0.019 0.000 1.139 52 T CB -0.020 68.853 68.868 0.008 0.000 0.884 52 T HN -0.417 7.765 8.240 -0.009 0.053 0.457 53 R N 1.355 121.931 120.500 0.127 0.000 2.083 53 R HA -0.224 4.175 4.340 0.098 0.000 0.237 53 R C 1.416 177.797 176.300 0.136 0.000 1.137 53 R CA 3.149 59.356 56.100 0.177 0.000 0.951 53 R CB -0.076 30.467 30.300 0.405 0.000 0.851 53 R HN -0.651 7.712 8.270 0.156 0.000 0.434 54 L N -4.655 116.647 121.223 0.131 0.000 2.551 54 L HA -0.051 4.301 4.340 0.019 0.000 0.228 54 L C -0.271 176.590 176.870 -0.014 0.000 1.153 54 L CA 0.440 55.287 54.840 0.012 0.000 0.851 54 L CB 0.023 42.014 42.059 -0.114 0.000 0.959 54 L HN -0.681 7.642 8.230 0.155 0.000 0.451 55 R N -5.799 114.705 120.500 0.008 0.000 3.423 55 R HA -0.416 3.978 4.340 0.008 -0.049 0.271 55 R C -1.097 175.203 176.300 -0.000 0.000 1.093 55 R CA 0.892 56.995 56.100 0.005 0.000 0.730 55 R CB -3.338 26.966 30.300 0.007 0.000 1.190 55 R HN -0.435 7.707 8.270 0.027 0.144 0.437 56 E N -1.505 118.691 120.200 -0.007 0.000 2.476 56 E HA 0.283 4.642 4.350 0.016 0.000 0.246 56 E C -1.687 174.926 176.600 0.021 0.000 0.872 56 E CA -1.974 54.430 56.400 0.006 0.000 0.867 56 E CB 3.014 32.710 29.700 -0.006 0.000 1.533 56 E HN -0.369 7.982 8.360 -0.014 0.000 0.399 57 N N -2.308 116.419 118.700 0.044 0.000 2.676 57 N HA 0.052 4.835 4.740 0.072 0.000 0.301 57 N C -1.495 174.086 175.510 0.119 0.000 0.746 57 N CA 0.660 53.750 53.050 0.067 0.000 1.211 57 N CB 2.337 40.846 38.487 0.037 0.000 1.549 57 N HN 0.100 8.509 8.380 0.050 0.000 1.309 58 E N 1.762 122.020 120.200 0.098 0.000 2.129 58 E HA 0.013 4.458 4.350 0.158 0.000 0.283 58 E C -0.994 175.680 176.600 0.123 0.000 1.080 58 E CA 0.008 56.480 56.400 0.120 0.000 0.867 58 E CB -0.513 29.237 29.700 0.083 0.000 1.056 58 E HN -0.109 8.295 8.360 0.073 0.000 0.404 59 L N -1.564 119.747 121.223 0.146 0.000 3.172 59 L HA 0.386 4.787 4.340 0.100 0.000 0.278 59 L C -1.778 175.133 176.870 0.068 0.000 0.979 59 L CA 0.017 54.919 54.840 0.104 0.000 1.017 59 L CB 1.971 44.086 42.059 0.093 0.000 1.540 59 L HN -0.312 8.044 8.230 0.211 0.000 0.392 60 T N -3.835 110.750 114.554 0.051 0.000 2.804 60 T HA 0.296 4.632 4.350 -0.025 0.000 0.272 60 T C -2.047 172.726 174.700 0.122 0.000 0.986 60 T CA -1.623 60.488 62.100 0.018 0.000 0.999 60 T CB 2.474 71.317 68.868 -0.042 0.000 1.307 60 T HN -0.092 8.189 8.240 0.069 0.000 0.586 61 Y N -6.464 113.717 120.300 -0.199 0.000 2.232 61 Y HA 0.086 4.689 4.550 -0.129 -0.131 0.316 61 Y C -2.833 173.035 175.900 -0.053 0.000 1.345 61 Y CA -0.507 57.486 58.100 -0.178 0.000 1.315 61 Y CB 0.410 38.669 38.460 -0.334 0.000 1.295 61 Y HN -0.308 7.794 8.280 -0.296 0.000 0.412 62 Y N 6.069 126.210 120.300 -0.265 0.000 2.338 62 Y HA 0.332 4.637 4.550 -0.409 0.000 0.328 62 Y C -1.585 174.265 175.900 -0.084 0.000 0.965 62 Y CA -2.270 55.671 58.100 -0.264 0.000 1.208 62 Y CB 1.733 40.059 38.460 -0.223 0.000 1.132 62 Y HN -0.305 7.892 8.280 0.037 0.105 0.469 63 c N 7.639 126.070 118.600 -0.283 0.000 2.534 63 c HA 0.845 5.605 4.570 -0.126 -0.266 0.385 63 c C -0.369 173.377 174.090 -0.574 0.000 1.264 63 c CA -0.070 56.130 56.329 -0.214 0.000 2.342 63 c CB 0.051 42.674 42.510 0.188 0.000 2.564 63 c HN 0.291 8.490 8.230 -0.052 0.000 0.603 64 c N 2.461 120.858 118.600 -0.338 0.000 2.898 64 c HA 0.198 4.519 4.570 -0.416 0.000 0.304 64 c C -1.378 172.608 174.090 -0.173 0.000 1.237 64 c CA -0.136 55.992 56.329 -0.336 0.000 1.529 64 c CB 4.211 46.539 42.510 -0.302 0.000 2.021 64 c HN 0.496 8.707 8.230 -0.159 -0.076 0.474 65 K N 2.700 123.001 120.400 -0.165 0.000 2.593 65 K HA 0.134 4.379 4.320 -0.125 0.000 0.208 65 K C -2.009 174.545 176.600 -0.076 0.000 1.051 65 K CA 0.026 56.229 56.287 -0.140 0.000 1.111 65 K CB 0.538 32.915 32.500 -0.205 0.000 0.849 65 K HN 0.322 8.476 8.250 -0.160 0.000 0.479 66 K N -1.374 118.995 120.400 -0.051 0.000 2.316 66 K HA 0.196 4.504 4.320 -0.020 0.000 0.251 66 K C -1.408 175.191 176.600 -0.002 0.000 0.934 66 K CA -1.626 54.650 56.287 -0.018 0.000 0.802 66 K CB 2.192 34.692 32.500 -0.000 0.000 1.171 66 K HN -0.574 7.560 8.250 -0.065 0.077 0.426 67 D N 0.589 120.994 120.400 0.008 0.000 2.472 67 D HA -0.279 4.500 4.640 0.031 -0.121 0.248 67 D C 0.518 176.838 176.300 0.032 0.000 1.174 67 D CA 0.609 54.624 54.000 0.026 0.000 0.883 67 D CB -0.405 40.413 40.800 0.030 0.000 1.149 67 D HN 0.122 8.495 8.370 0.004 0.000 0.488 68 L N -2.390 118.857 121.223 0.039 0.000 3.550 68 L HA -0.459 3.849 4.340 -0.052 0.000 0.523 68 L C -0.426 176.432 176.870 -0.020 0.000 1.312 68 L CA 0.429 55.264 54.840 -0.009 0.000 0.864 68 L CB -3.336 38.777 42.059 0.090 0.000 1.592 68 L HN 0.418 8.582 8.230 0.048 0.095 0.859 69 c N -0.772 117.829 118.600 0.002 0.000 2.674 69 c HA -0.012 4.731 4.570 0.289 0.000 0.276 69 c C -0.220 173.880 174.090 0.017 0.000 1.300 69 c CA -1.036 55.364 56.329 0.118 0.000 1.732 69 c CB 0.217 42.728 42.510 0.003 0.000 2.076 69 c HN 0.327 8.538 8.230 -0.032 0.000 0.548 70 N N 2.266 120.868 118.700 -0.162 0.000 2.482 70 N HA -0.074 4.417 4.740 -0.415 0.000 0.242 70 N C -1.215 174.067 175.510 -0.380 0.000 1.100 70 N CA 0.296 53.160 53.050 -0.310 0.000 0.946 70 N CB -0.266 38.116 38.487 -0.175 0.000 1.227 70 N HN -0.243 8.042 8.380 -0.158 0.000 0.508 71 F N -1.083 118.720 119.950 -0.246 0.000 2.810 71 F HA 0.286 4.641 4.527 -0.287 0.000 0.353 71 F C -0.241 175.525 175.800 -0.056 0.000 1.227 71 F CA -2.121 55.750 58.000 -0.215 0.000 1.210 71 F CB 0.241 39.122 39.000 -0.198 0.000 1.039 71 F HN -0.497 6.944 8.300 -1.431 0.000 0.509 72 N N 3.132 121.682 118.700 -0.251 0.000 2.610 72 N HA -0.396 4.253 4.740 -0.152 0.000 0.271 72 N C -1.424 173.999 175.510 -0.145 0.000 1.146 72 N CA 1.178 54.145 53.050 -0.138 0.000 0.711 72 N CB -0.666 37.824 38.487 0.005 0.000 0.883 72 N HN -0.076 8.115 8.380 -0.316 0.000 0.548 73 E N -1.205 118.790 120.200 -0.342 0.000 2.269 73 E HA 0.018 4.323 4.350 -0.074 0.000 0.219 73 E C -2.100 174.340 176.600 -0.266 0.000 1.139 73 E CA 0.440 56.742 56.400 -0.164 0.000 0.519 73 E CB -0.250 29.558 29.700 0.180 0.000 0.932 73 E HN 0.034 8.109 8.360 -0.475 0.000 0.439 74 Q N -1.665 117.988 119.800 -0.246 0.000 2.477 74 Q HA -0.008 4.281 4.340 -0.083 0.000 0.197 74 Q C -0.235 175.649 176.000 -0.193 0.000 0.706 74 Q CA 0.914 56.621 55.803 -0.160 0.000 0.900 74 Q CB 0.570 29.272 28.738 -0.060 0.000 1.285 74 Q HN 0.064 8.205 8.270 -0.216 0.000 0.504 75 L N -4.146 116.947 121.223 -0.218 0.000 2.592 75 L HA 0.220 4.360 4.340 -0.334 0.000 0.227 75 L C -0.364 176.409 176.870 -0.161 0.000 1.127 75 L CA 0.174 54.855 54.840 -0.265 0.000 0.884 75 L CB 0.562 42.449 42.059 -0.287 0.000 1.065 75 L HN -0.644 7.487 8.230 -0.166 0.000 0.457 76 E N -3.425 116.703 120.200 -0.120 0.000 9.153 76 E HA -0.366 3.947 4.350 -0.063 0.000 0.506 76 E C -0.975 175.584 176.600 -0.069 0.000 1.430 76 E CA 0.689 57.041 56.400 -0.079 0.000 2.509 76 E CB -0.016 29.641 29.700 -0.072 0.000 1.030 76 E HN -0.244 7.981 8.360 -0.127 0.059 0.286 77 N N 0.000 118.671 118.700 -0.048 0.000 0.000 77 N HA 0.000 4.716 4.740 -0.039 0.000 0.000 77 N CA 0.000 53.027 53.050 -0.038 0.000 0.000 77 N CB 0.000 38.472 38.487 -0.026 0.000 0.000 77 N HN 0.000 8.356 8.380 -0.041 0.000 0.000