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 2k04_1_A DATA FIRST_RESID 1 DATA SEQUENCE KPVSLSYRcP cRFFESHVAR ANVKHLKILN TPNcACQIVA RLKNNNRQVc DATA SEQUENCE IDPKLKWIQE YLEKCLNK 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.596 176.600 -0.006 0.000 0.988 1 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 1 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 2 P HA 0.095 4.508 4.420 -0.012 0.000 0.270 2 P C -1.058 176.232 177.300 -0.016 0.000 1.242 2 P CA -0.366 62.728 63.100 -0.010 0.000 0.768 2 P CB 0.052 31.749 31.700 -0.004 0.000 0.820 3 V N 1.590 121.488 119.914 -0.026 0.000 2.667 3 V HA 0.282 4.385 4.120 -0.029 0.000 0.308 3 V C -0.215 175.846 176.094 -0.054 0.000 1.048 3 V CA -1.608 60.671 62.300 -0.035 0.000 0.928 3 V CB 1.944 33.746 31.823 -0.035 0.000 1.004 3 V HN 0.051 8.225 8.190 -0.027 0.000 0.444 4 S N 5.899 121.563 115.700 -0.060 0.000 3.919 4 S HA 0.076 4.604 4.470 -0.098 -0.117 0.245 4 S C -0.837 173.683 174.600 -0.133 0.000 1.344 4 S CA 0.828 58.973 58.200 -0.090 0.000 0.896 4 S CB -1.680 61.479 63.200 -0.068 0.000 1.557 4 S HN 0.337 8.619 8.310 -0.047 0.000 0.468 5 L N 4.299 125.426 121.223 -0.159 0.000 2.641 5 L HA 0.213 4.438 4.340 -0.192 0.000 0.207 5 L C -0.430 176.258 176.870 -0.303 0.000 1.049 5 L CA 0.312 55.039 54.840 -0.188 0.000 0.866 5 L CB 0.943 42.934 42.059 -0.112 0.000 1.264 5 L HN -0.074 8.021 8.230 -0.136 0.054 0.483 6 S N -0.680 114.877 115.700 -0.237 0.000 2.669 6 S HA 0.063 4.341 4.470 -0.320 0.000 0.270 6 S C -0.889 173.523 174.600 -0.312 0.000 1.225 6 S CA -0.537 57.514 58.200 -0.249 0.000 0.991 6 S CB 0.981 64.134 63.200 -0.078 0.000 0.987 6 S HN -0.461 7.756 8.310 -0.154 0.000 0.552 7 Y N -0.111 120.182 120.300 -0.012 0.000 2.504 7 Y HA -0.030 4.511 4.550 -0.014 0.000 0.351 7 Y C -0.509 175.382 175.900 -0.016 0.000 0.988 7 Y CA 0.313 58.404 58.100 -0.014 0.000 1.239 7 Y CB 0.072 38.523 38.460 -0.015 0.000 1.128 7 Y HN 0.104 8.445 8.280 0.102 0.000 0.525 8 R N 5.851 126.399 120.500 0.079 0.000 2.451 8 R HA 0.268 4.636 4.340 0.046 0.000 0.307 8 R C -0.968 175.355 176.300 0.039 0.000 0.965 8 R CA -0.932 55.193 56.100 0.042 0.000 0.865 8 R CB 1.556 31.860 30.300 0.008 0.000 1.174 8 R HN -0.172 8.126 8.270 0.046 0.000 0.455 9 c N 6.921 125.541 118.600 0.033 0.000 2.319 9 c HA 0.313 4.896 4.570 0.022 0.000 0.335 9 c C -1.089 173.012 174.090 0.017 0.000 1.274 9 c CA -2.384 53.959 56.329 0.022 0.000 1.806 9 c CB 0.143 42.661 42.510 0.015 0.000 2.329 9 c HN 0.461 8.710 8.230 0.032 0.000 0.524 10 P HA -0.139 4.298 4.420 0.028 0.000 0.216 10 P C -0.578 176.753 177.300 0.051 0.000 1.150 10 P CA 0.867 63.985 63.100 0.030 0.000 0.837 10 P CB 0.455 32.170 31.700 0.026 0.000 0.786 11 c N 1.095 119.731 118.600 0.060 0.000 2.573 11 c HA -0.026 4.711 4.570 0.151 -0.077 0.369 11 c C 0.918 175.050 174.090 0.069 0.000 1.205 11 c CA 0.799 57.199 56.329 0.119 0.000 1.535 11 c CB -2.719 39.895 42.510 0.172 0.000 2.159 11 c HN -0.293 8.277 8.230 0.038 -0.316 0.558 12 R N 5.468 125.984 120.500 0.025 0.000 2.093 12 R HA -0.060 4.170 4.340 -0.184 0.000 0.224 12 R C -0.639 175.381 176.300 -0.468 0.000 1.101 12 R CA 1.996 57.981 56.100 -0.192 0.000 0.979 12 R CB 0.877 31.082 30.300 -0.160 0.000 0.877 12 R HN 0.065 8.387 8.270 0.086 0.000 0.441 13 F N -3.525 116.474 119.950 0.082 0.000 2.613 13 F HA 0.092 4.609 4.527 -0.015 0.000 0.314 13 F C -1.969 173.899 175.800 0.114 0.000 1.075 13 F CA -2.607 55.406 58.000 0.022 0.000 0.945 13 F CB 3.670 42.646 39.000 -0.040 0.000 1.310 13 F HN -0.691 7.740 8.300 0.218 0.000 0.467 14 F N -2.796 117.281 119.950 0.211 0.000 2.565 14 F HA 0.430 5.100 4.527 0.124 -0.068 0.313 14 F C -1.061 174.811 175.800 0.121 0.000 1.091 14 F CA -2.325 55.752 58.000 0.128 0.000 0.915 14 F CB 3.140 42.182 39.000 0.071 0.000 1.208 14 F HN -0.099 8.006 8.300 -0.325 0.000 0.453 15 E N 3.453 123.811 120.200 0.264 0.000 2.104 15 E HA 0.163 4.575 4.350 0.104 0.000 0.278 15 E C -0.845 175.915 176.600 0.266 0.000 1.127 15 E CA -1.087 55.426 56.400 0.189 0.000 0.897 15 E CB -0.593 29.205 29.700 0.163 0.000 1.043 15 E HN 0.894 9.324 8.360 0.287 0.103 0.410 16 S N 3.364 119.205 115.700 0.235 0.000 2.508 16 S HA 0.259 4.911 4.470 0.302 0.000 0.284 16 S C -0.617 174.190 174.600 0.346 0.000 1.192 16 S CA -0.711 57.668 58.200 0.299 0.000 1.070 16 S CB 1.145 64.517 63.200 0.288 0.000 1.004 16 S HN -0.150 8.235 8.310 0.124 0.000 0.493 17 H N -1.019 118.173 119.070 0.203 0.000 2.903 17 H HA -0.283 4.465 4.556 0.321 0.000 0.285 17 H C -1.132 174.328 175.328 0.220 0.000 1.231 17 H CA 0.843 57.027 56.048 0.227 0.000 1.135 17 H CB -1.348 28.496 29.762 0.137 0.000 1.328 17 H HN 0.453 8.849 8.280 0.192 0.000 0.388 18 V N -0.052 120.071 119.914 0.349 0.000 2.999 18 V HA -0.126 4.105 4.120 0.184 0.000 0.307 18 V C -0.833 175.371 176.094 0.183 0.000 1.084 18 V CA 0.213 62.670 62.300 0.262 0.000 1.155 18 V CB 0.792 32.786 31.823 0.285 0.000 0.975 18 V HN -0.112 8.265 8.190 0.361 0.030 0.490 19 A N 6.339 129.188 122.820 0.047 0.000 2.354 19 A HA 0.129 4.357 4.320 -0.152 0.000 0.281 19 A C 0.521 177.967 177.584 -0.231 0.000 1.174 19 A CA 0.042 52.018 52.037 -0.102 0.000 0.828 19 A CB 0.265 19.224 19.000 -0.068 0.000 1.099 19 A HN 0.370 8.556 8.150 0.061 0.000 0.516 20 R N 5.094 125.265 120.500 -0.548 0.000 2.189 20 R HA -0.258 3.679 4.340 -0.673 0.000 0.223 20 R C 1.460 177.556 176.300 -0.340 0.000 1.092 20 R CA 2.526 58.204 56.100 -0.704 0.000 0.989 20 R CB 0.117 29.715 30.300 -1.170 0.000 0.876 20 R HN 0.848 8.738 8.270 -0.634 0.000 0.457 21 A N -2.690 119.982 122.820 -0.248 0.000 2.121 21 A HA -0.162 4.072 4.320 -0.144 0.000 0.218 21 A C -0.158 177.363 177.584 -0.105 0.000 1.154 21 A CA 2.266 54.214 52.037 -0.149 0.000 0.679 21 A CB -0.551 18.379 19.000 -0.116 0.000 0.795 21 A HN 0.298 8.256 8.150 -0.268 0.032 0.458 22 N N -4.227 114.413 118.700 -0.099 0.000 2.254 22 N HA 0.091 4.802 4.740 -0.048 0.000 0.190 22 N C -1.390 174.097 175.510 -0.039 0.000 1.107 22 N CA -0.438 52.580 53.050 -0.054 0.000 0.869 22 N CB 1.898 40.368 38.487 -0.029 0.000 0.983 22 N HN -0.548 7.555 8.380 -0.131 0.199 0.487 23 V N -1.165 118.716 119.914 -0.056 0.000 2.509 23 V HA -0.008 4.123 4.120 0.019 0.000 0.284 23 V C -0.971 175.098 176.094 -0.041 0.000 1.047 23 V CA -0.768 61.526 62.300 -0.010 0.000 0.952 23 V CB 1.092 32.947 31.823 0.053 0.000 0.988 23 V HN -0.690 7.298 8.190 -0.108 0.137 0.469 24 K N 6.800 127.166 120.400 -0.057 0.000 2.168 24 K HA 0.057 4.293 4.320 -0.140 0.000 0.201 24 K C 0.161 176.677 176.600 -0.140 0.000 1.049 24 K CA 1.221 57.398 56.287 -0.185 0.000 0.974 24 K CB 1.003 33.266 32.500 -0.396 0.000 0.792 24 K HN 0.598 8.838 8.250 -0.016 0.000 0.463 25 H N -7.199 111.884 119.070 0.023 0.000 2.950 25 H HA 0.226 4.793 4.556 0.017 0.000 0.307 25 H C -2.652 172.689 175.328 0.022 0.000 1.403 25 H CA -1.836 54.228 56.048 0.026 0.000 1.145 25 H CB 0.750 30.537 29.762 0.041 0.000 1.844 25 H HN -0.547 7.831 8.280 0.163 0.000 0.515 26 L N 0.068 121.371 121.223 0.134 0.000 2.329 26 L HA 0.371 4.848 4.340 0.053 -0.105 0.279 26 L C -0.326 176.527 176.870 -0.029 0.000 1.014 26 L CA -0.559 54.302 54.840 0.035 0.000 0.814 26 L CB 2.321 44.375 42.059 -0.009 0.000 1.257 26 L HN 0.266 8.584 8.230 0.147 0.000 0.424 27 K N 4.888 125.264 120.400 -0.040 0.000 2.339 27 K HA 0.388 4.665 4.320 -0.072 0.000 0.264 27 K C -1.675 174.904 176.600 -0.034 0.000 0.986 27 K CA -1.224 55.028 56.287 -0.058 0.000 0.866 27 K CB 2.129 34.588 32.500 -0.070 0.000 1.103 27 K HN 0.992 9.120 8.250 -0.015 0.113 0.441 28 I N 5.410 125.962 120.570 -0.031 0.000 2.321 28 I HA 0.260 4.533 4.170 -0.035 -0.123 0.291 28 I C -0.376 175.725 176.117 -0.027 0.000 0.998 28 I CA -0.761 60.521 61.300 -0.029 0.000 1.227 28 I CB 0.612 38.599 38.000 -0.023 0.000 1.368 28 I HN 0.464 8.655 8.210 -0.031 0.000 0.466 29 L N 5.053 126.259 121.223 -0.029 0.000 2.529 29 L HA 0.420 4.747 4.340 -0.021 0.000 0.260 29 L C -1.882 174.973 176.870 -0.025 0.000 0.997 29 L CA -0.636 54.190 54.840 -0.023 0.000 0.885 29 L CB 1.233 43.281 42.059 -0.019 0.000 1.185 29 L HN 0.681 8.891 8.230 -0.034 0.000 0.442 30 N N 3.908 122.594 118.700 -0.024 0.000 2.415 30 N HA -0.047 4.672 4.740 -0.034 0.000 0.250 30 N C -0.355 175.148 175.510 -0.011 0.000 1.127 30 N CA -0.143 52.892 53.050 -0.024 0.000 0.945 30 N CB 0.540 39.012 38.487 -0.024 0.000 1.196 30 N HN 0.170 8.538 8.380 -0.021 0.000 0.499 31 T N 4.541 119.091 114.554 -0.007 0.000 2.889 31 T HA 0.433 4.790 4.350 0.011 0.000 0.291 31 T C 0.316 175.038 174.700 0.036 0.000 0.995 31 T CA -3.012 59.095 62.100 0.013 0.000 1.092 31 T CB 0.244 69.121 68.868 0.015 0.000 0.954 31 T HN -0.336 7.893 8.240 -0.018 0.000 0.506 32 P HA -0.225 4.243 4.420 0.080 0.000 0.217 32 P C -0.259 177.111 177.300 0.117 0.000 1.158 32 P CA 2.503 65.676 63.100 0.122 0.000 0.887 32 P CB -0.031 31.792 31.700 0.205 0.000 0.792 33 N N -2.592 116.197 118.700 0.149 0.000 2.398 33 N HA -0.021 4.668 4.740 -0.085 0.000 0.188 33 N C -0.394 175.103 175.510 -0.022 0.000 1.122 33 N CA 0.199 53.257 53.050 0.014 0.000 0.866 33 N CB 0.829 39.336 38.487 0.033 0.000 0.970 33 N HN 0.119 8.600 8.380 0.200 0.019 0.462 34 c N -1.016 117.580 118.600 -0.007 0.000 2.848 34 c HA 0.220 4.760 4.570 -0.049 0.000 0.317 34 c C -0.682 173.377 174.090 -0.051 0.000 1.260 34 c CA -1.199 55.107 56.329 -0.038 0.000 1.656 34 c CB 1.993 44.480 42.510 -0.038 0.000 2.174 34 c HN -0.286 7.765 8.230 0.016 0.188 0.479 35 A N 1.054 123.827 122.820 -0.078 0.000 2.251 35 A HA -0.095 4.186 4.320 -0.065 0.000 0.277 35 A C -0.981 176.552 177.584 -0.085 0.000 1.313 35 A CA 0.017 52.004 52.037 -0.083 0.000 0.813 35 A CB 0.381 19.317 19.000 -0.108 0.000 1.210 35 A HN 0.045 8.139 8.150 -0.093 0.000 0.509 36 C N -1.149 118.100 119.300 -0.086 0.000 2.590 36 C HA -0.184 4.238 4.460 -0.064 0.000 0.411 36 C C -0.425 174.500 174.990 -0.108 0.000 1.420 36 C CA 0.860 59.829 59.018 -0.082 0.000 1.643 36 C CB -1.482 26.212 27.740 -0.077 0.000 2.528 36 C HN -0.098 8.081 8.230 -0.084 0.000 0.606 37 Q N 8.338 128.084 119.800 -0.090 0.000 2.323 37 Q HA 0.189 4.444 4.340 -0.141 0.000 0.271 37 Q C -2.039 173.917 176.000 -0.074 0.000 1.048 37 Q CA -0.755 54.988 55.803 -0.101 0.000 0.792 37 Q CB 3.232 31.916 28.738 -0.089 0.000 1.280 37 Q HN 0.155 8.383 8.270 -0.069 0.000 0.441 38 I N 5.733 126.255 120.570 -0.080 0.000 2.509 38 I HA 0.557 4.845 4.170 -0.047 -0.146 0.293 38 I C -1.728 174.374 176.117 -0.026 0.000 1.020 38 I CA -1.361 59.904 61.300 -0.058 0.000 1.088 38 I CB 3.667 41.614 38.000 -0.088 0.000 1.267 38 I HN 0.174 8.323 8.210 -0.102 0.000 0.430 39 V N 5.943 125.853 119.914 -0.006 0.000 2.448 39 V HA 0.521 4.786 4.120 0.041 -0.120 0.295 39 V C -1.997 174.119 176.094 0.037 0.000 1.025 39 V CA -1.765 60.550 62.300 0.025 0.000 0.859 39 V CB 2.796 34.635 31.823 0.025 0.000 0.988 39 V HN 1.105 9.176 8.190 -0.015 0.110 0.431 40 A N 7.446 130.307 122.820 0.069 0.000 2.304 40 A HA 0.698 5.196 4.320 0.097 -0.120 0.323 40 A C -2.462 175.193 177.584 0.120 0.000 1.195 40 A CA -2.083 50.015 52.037 0.102 0.000 0.826 40 A CB 2.878 21.957 19.000 0.133 0.000 1.184 40 A HN 1.150 9.347 8.150 0.078 0.000 0.496 41 R N 4.484 125.088 120.500 0.174 0.000 2.229 41 R HA 0.555 5.094 4.340 0.121 -0.126 0.328 41 R C -0.936 175.440 176.300 0.126 0.000 1.009 41 R CA -1.126 55.079 56.100 0.175 0.000 0.864 41 R CB 1.725 32.184 30.300 0.263 0.000 1.085 41 R HN 0.514 8.923 8.270 0.232 0.000 0.453 42 L N 5.781 127.048 121.223 0.073 0.000 2.448 42 L HA 0.660 5.150 4.340 0.028 -0.134 0.258 42 L C 0.287 177.156 176.870 -0.000 0.000 1.104 42 L CA -0.909 53.951 54.840 0.033 0.000 0.800 42 L CB 1.240 43.321 42.059 0.036 0.000 1.241 42 L HN 0.768 8.925 8.230 0.075 0.119 0.472 43 K N -1.269 119.120 120.400 -0.018 0.000 2.140 43 K HA -0.108 4.186 4.320 -0.044 0.000 0.237 43 K C -0.304 176.287 176.600 -0.015 0.000 1.045 43 K CA -0.141 56.128 56.287 -0.030 0.000 0.896 43 K CB 0.920 33.398 32.500 -0.037 0.000 1.122 43 K HN 0.278 8.519 8.250 -0.015 0.000 0.503 44 N N 0.725 119.415 118.700 -0.017 0.000 2.410 44 N HA -0.284 4.454 4.740 -0.004 0.000 0.281 44 N C -0.804 174.701 175.510 -0.008 0.000 1.241 44 N CA 1.620 54.664 53.050 -0.009 0.000 0.998 44 N CB -1.353 37.128 38.487 -0.010 0.000 1.376 44 N HN 0.183 8.549 8.380 -0.024 0.000 0.490 45 N N 3.601 122.299 118.700 -0.003 0.000 2.495 45 N HA -0.075 4.664 4.740 -0.003 0.000 0.313 45 N C -1.003 174.508 175.510 0.003 0.000 0.827 45 N CA 0.934 53.983 53.050 -0.003 0.000 1.191 45 N CB 1.077 39.560 38.487 -0.007 0.000 2.383 45 N HN 0.105 8.485 8.380 0.000 0.000 1.206 46 N N -0.487 118.217 118.700 0.007 0.000 3.091 46 N HA 0.245 4.993 4.740 0.014 0.000 0.329 46 N C -1.565 173.958 175.510 0.022 0.000 1.430 46 N CA -0.842 52.218 53.050 0.015 0.000 0.755 46 N CB 2.392 40.891 38.487 0.019 0.000 1.626 46 N HN -0.293 8.090 8.380 0.004 0.000 0.614 47 R N -3.186 117.333 120.500 0.032 0.000 3.069 47 R HA 0.108 4.470 4.340 0.036 0.000 0.141 47 R C -1.044 175.288 176.300 0.054 0.000 1.845 47 R CA 0.890 57.014 56.100 0.039 0.000 1.419 47 R CB 1.379 31.701 30.300 0.036 0.000 1.346 47 R HN 0.093 8.383 8.270 0.034 0.000 0.467 48 Q N -1.928 117.906 119.800 0.057 0.000 2.389 48 Q HA 0.857 5.424 4.340 0.077 -0.180 0.277 48 Q C -0.680 175.363 176.000 0.073 0.000 1.082 48 Q CA -1.338 54.506 55.803 0.069 0.000 0.810 48 Q CB 4.558 33.335 28.738 0.065 0.000 1.374 48 Q HN -0.336 7.965 8.270 0.052 0.000 0.422 49 V N -5.190 114.775 119.914 0.085 0.000 3.078 49 V HA 0.466 4.645 4.120 0.098 0.000 0.311 49 V C -2.388 173.771 176.094 0.109 0.000 1.138 49 V CA -2.766 59.594 62.300 0.099 0.000 1.007 49 V CB 3.381 35.266 31.823 0.104 0.000 1.045 49 V HN 0.700 8.943 8.190 0.088 0.000 0.432 50 c N 2.435 121.115 118.600 0.134 0.000 2.319 50 c HA 0.395 5.104 4.570 0.089 -0.085 0.335 50 c C -1.214 172.978 174.090 0.170 0.000 1.274 50 c CA -1.499 54.909 56.329 0.132 0.000 1.806 50 c CB 0.345 42.947 42.510 0.154 0.000 2.329 50 c HN 0.459 9.082 8.230 0.153 -0.301 0.524 51 I N 5.519 126.147 120.570 0.097 0.000 2.525 51 I HA 0.568 5.035 4.170 0.167 -0.197 0.301 51 I C -0.691 175.434 176.117 0.014 0.000 0.992 51 I CA -2.780 58.571 61.300 0.085 0.000 1.162 51 I CB 1.781 39.774 38.000 -0.011 0.000 1.332 51 I HN 1.192 9.313 8.210 0.043 0.114 0.458 52 D N 4.420 124.881 120.400 0.102 0.000 2.342 52 D HA 0.153 4.611 4.640 -0.304 0.000 0.260 52 D C -0.911 175.294 176.300 -0.158 0.000 1.278 52 D CA -1.988 51.999 54.000 -0.021 0.000 0.910 52 D CB 1.390 42.339 40.800 0.247 0.000 1.079 52 D HN -0.123 8.374 8.370 0.212 0.000 0.496 53 P HA 0.154 4.423 4.420 -0.252 0.000 0.244 53 P C -1.435 175.756 177.300 -0.182 0.000 1.632 53 P CA -0.241 62.732 63.100 -0.212 0.000 0.944 53 P CB -0.777 30.813 31.700 -0.183 0.000 1.569 54 K N -2.772 117.530 120.400 -0.163 0.000 2.438 54 K HA 0.141 4.454 4.320 -0.108 -0.058 0.206 54 K C 0.127 176.652 176.600 -0.124 0.000 1.081 54 K CA -0.798 55.421 56.287 -0.114 0.000 1.053 54 K CB 1.012 33.472 32.500 -0.067 0.000 0.908 54 K HN -0.508 7.705 8.250 -0.159 -0.059 0.556 55 L N 1.074 122.172 121.223 -0.210 0.000 2.453 55 L HA -0.110 4.101 4.340 -0.214 0.000 0.272 55 L C 1.138 177.862 176.870 -0.244 0.000 1.182 55 L CA -0.156 54.517 54.840 -0.278 0.000 0.858 55 L CB 0.520 42.283 42.059 -0.492 0.000 1.120 55 L HN -0.835 7.214 8.230 -0.239 0.037 0.474 56 K N 5.159 125.489 120.400 -0.116 0.000 2.103 56 K HA -0.326 3.975 4.320 -0.032 0.000 0.207 56 K C 1.639 178.261 176.600 0.037 0.000 1.048 56 K CA 3.932 60.207 56.287 -0.020 0.000 0.930 56 K CB -0.371 32.153 32.500 0.039 0.000 0.716 56 K HN 0.576 8.762 8.250 -0.106 0.000 0.444 57 W N -4.273 117.015 121.300 -0.020 0.000 2.467 57 W HA -0.123 4.562 4.660 0.041 0.000 0.275 57 W C 1.399 177.949 176.519 0.052 0.000 1.239 57 W CA 1.929 59.284 57.345 0.017 0.000 1.266 57 W CB -0.813 28.645 29.460 -0.003 0.000 1.112 57 W HN 0.144 8.417 8.180 0.156 0.000 0.576 58 I N 2.174 122.369 120.570 -0.625 0.000 2.233 58 I HA -0.445 3.399 4.170 -0.544 0.000 0.243 58 I C 2.229 178.258 176.117 -0.147 0.000 1.093 58 I CA 2.097 63.068 61.300 -0.548 0.000 1.380 58 I CB -1.058 36.534 38.000 -0.680 0.000 1.067 58 I HN -0.808 6.794 8.210 -0.812 0.121 0.413 59 Q N -0.664 119.061 119.800 -0.125 0.000 2.020 59 Q HA -0.347 3.960 4.340 -0.054 0.000 0.202 59 Q C 3.001 179.008 176.000 0.013 0.000 0.982 59 Q CA 2.826 58.600 55.803 -0.048 0.000 0.838 59 Q CB -1.025 27.686 28.738 -0.046 0.000 0.899 59 Q HN 0.457 8.616 8.270 -0.185 0.000 0.423 60 E N -0.661 119.570 120.200 0.051 0.000 2.085 60 E HA -0.319 4.057 4.350 0.044 0.000 0.194 60 E C 2.166 178.827 176.600 0.101 0.000 0.994 60 E CA 2.770 59.218 56.400 0.080 0.000 0.801 60 E CB -0.451 29.320 29.700 0.117 0.000 0.743 60 E HN 0.149 8.537 8.360 0.045 0.000 0.453 61 Y N 1.026 121.350 120.300 0.040 0.000 2.145 61 Y HA -0.398 4.201 4.550 0.082 0.000 0.286 61 Y C 2.174 178.083 175.900 0.016 0.000 1.145 61 Y CA 3.613 61.748 58.100 0.057 0.000 1.148 61 Y CB 0.051 38.566 38.460 0.092 0.000 0.981 61 Y HN -0.627 7.722 8.280 0.259 0.087 0.507 62 L N -2.544 118.748 121.223 0.114 0.000 1.990 62 L HA -0.607 3.758 4.340 0.042 0.000 0.213 62 L C 2.252 179.101 176.870 -0.036 0.000 1.072 62 L CA 3.357 58.214 54.840 0.027 0.000 0.755 62 L CB -0.476 41.592 42.059 0.016 0.000 0.889 62 L HN 0.383 8.710 8.230 0.161 0.000 0.432 63 E N -2.088 118.098 120.200 -0.024 0.000 2.118 63 E HA -0.355 3.978 4.350 -0.028 0.000 0.195 63 E C 2.269 178.837 176.600 -0.054 0.000 0.992 63 E CA 2.855 59.236 56.400 -0.031 0.000 0.804 63 E CB -0.227 29.465 29.700 -0.013 0.000 0.741 63 E HN -0.122 8.237 8.360 -0.001 0.000 0.458 64 K N -3.652 116.697 120.400 -0.085 0.000 2.167 64 K HA -0.011 4.269 4.320 -0.067 0.000 0.203 64 K C 1.991 178.508 176.600 -0.139 0.000 1.052 64 K CA 0.729 56.953 56.287 -0.105 0.000 0.956 64 K CB -0.501 31.927 32.500 -0.120 0.000 0.735 64 K HN -0.235 7.963 8.250 -0.086 0.000 0.451 65 C N 1.191 120.374 119.300 -0.195 0.000 2.419 65 C HA -0.254 4.085 4.460 -0.201 0.000 0.281 65 C C 1.863 176.799 174.990 -0.091 0.000 1.336 65 C CA 2.237 61.148 59.018 -0.178 0.000 1.770 65 C CB -1.754 25.872 27.740 -0.190 0.000 1.929 65 C HN -0.277 7.711 8.230 -0.218 0.111 0.509 66 L N -1.368 119.815 121.223 -0.068 0.000 2.089 66 L HA -0.312 4.007 4.340 -0.035 0.000 0.213 66 L C 0.492 177.339 176.870 -0.038 0.000 1.079 66 L CA 2.039 56.854 54.840 -0.042 0.000 0.758 66 L CB -0.538 41.500 42.059 -0.034 0.000 0.891 66 L HN -0.456 7.707 8.230 -0.073 0.023 0.433 67 N N -3.025 115.648 118.700 -0.044 0.000 3.049 67 N HA 0.072 4.793 4.740 -0.032 0.000 0.241 67 N C -2.119 173.367 175.510 -0.040 0.000 1.323 67 N CA 0.162 53.191 53.050 -0.035 0.000 0.824 67 N CB 0.826 39.298 38.487 -0.025 0.000 1.557 67 N HN -0.665 7.659 8.380 -0.056 0.023 0.612 68 K N 0.000 120.374 120.400 -0.043 0.000 0.000 68 K HA 0.000 4.302 4.320 -0.030 0.000 0.000 68 K CA 0.000 56.263 56.287 -0.040 0.000 0.000 68 K CB 0.000 32.465 32.500 -0.058 0.000 0.000 68 K HN 0.000 8.225 8.250 -0.042 0.000 0.000