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 2k3j_1_A DATA FIRST_RESID 45 DATA SEQUENCE GLILPNGNIN WNCPCLGGMA SGPcGEQFKS AFScFHYSTE EIKGSDcVDQ DATA SEQUENCE FRAMQEcMQK YPDLY 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 45 G HA2 0.000 nan 3.960 nan 0.000 0.244 45 G HA3 0.000 3.928 3.960 -0.053 0.000 0.244 45 G C 0.000 174.851 174.900 -0.081 0.000 0.946 45 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 46 L N -1.803 119.355 121.223 -0.109 0.000 2.599 46 L HA 0.340 4.592 4.340 -0.146 0.000 0.230 46 L C -0.946 175.781 176.870 -0.239 0.000 1.141 46 L CA 0.517 55.258 54.840 -0.165 0.000 0.877 46 L CB 0.045 42.004 42.059 -0.165 0.000 1.009 46 L HN -0.239 7.935 8.230 -0.093 0.000 0.447 47 I N -1.308 119.143 120.570 -0.198 0.000 2.412 47 I HA 0.397 4.565 4.170 -0.220 -0.129 0.296 47 I C -0.004 176.046 176.117 -0.112 0.000 0.987 47 I CA -3.238 57.955 61.300 -0.177 0.000 1.180 47 I CB 0.588 38.494 38.000 -0.157 0.000 1.340 47 I HN -0.726 7.309 8.210 -0.151 0.084 0.455 48 L N 5.228 126.393 121.223 -0.097 0.000 2.473 48 L HA 0.182 4.481 4.340 -0.069 0.000 0.268 48 L C 0.398 177.247 176.870 -0.036 0.000 1.215 48 L CA -0.964 53.837 54.840 -0.064 0.000 0.823 48 L CB -0.234 41.791 42.059 -0.056 0.000 1.099 48 L HN 0.662 8.723 8.230 -0.102 0.108 0.483 49 P HA -0.092 4.314 4.420 -0.024 0.000 0.228 49 P C -0.801 176.490 177.300 -0.016 0.000 1.151 49 P CA 1.608 64.695 63.100 -0.021 0.000 0.770 49 P CB -0.255 31.434 31.700 -0.017 0.000 0.786 50 N N -3.047 115.647 118.700 -0.009 0.000 2.270 50 N HA -0.072 4.664 4.740 -0.007 0.000 0.198 50 N C 0.732 176.241 175.510 -0.001 0.000 1.117 50 N CA -0.414 52.636 53.050 -0.000 0.000 0.845 50 N CB -0.593 37.903 38.487 0.015 0.000 0.980 50 N HN -0.479 7.842 8.380 -0.009 0.054 0.486 51 G N 0.595 109.389 108.800 -0.010 0.000 2.205 51 G HA2 -0.424 3.527 3.960 -0.016 0.000 0.261 51 G HA3 -0.424 3.464 3.960 -0.120 0.000 0.261 51 G C -1.771 173.167 174.900 0.063 0.000 0.980 51 G CA 0.563 45.643 45.100 -0.034 0.000 0.632 51 G HN 0.046 8.160 8.290 -0.011 0.169 0.533 52 N N -0.399 118.378 118.700 0.127 0.000 2.366 52 N HA 0.013 5.016 4.740 0.438 0.000 0.277 52 N C -0.755 174.759 175.510 0.006 0.000 1.275 52 N CA -1.391 51.778 53.050 0.197 0.000 0.964 52 N CB 1.589 40.164 38.487 0.148 0.000 1.167 52 N HN -0.423 7.926 8.380 0.068 0.071 0.568 53 I N -1.871 118.545 120.570 -0.256 0.000 2.440 53 I HA -0.064 3.806 4.170 -0.500 0.000 0.294 53 I C 0.219 175.712 176.117 -1.041 0.000 0.995 53 I CA 0.206 61.039 61.300 -0.778 0.000 1.306 53 I CB 0.996 38.276 38.000 -1.201 0.000 1.407 53 I HN 0.034 8.137 8.210 -0.178 0.000 0.501 54 N N 5.509 123.797 118.700 -0.687 0.000 3.103 54 N HA -0.035 4.547 4.740 -0.264 0.000 0.305 54 N C 0.215 175.602 175.510 -0.206 0.000 1.232 54 N CA -0.412 52.423 53.050 -0.357 0.000 1.190 54 N CB -0.535 37.824 38.487 -0.214 0.000 1.461 54 N HN 0.324 8.352 8.380 -0.586 0.000 0.538 55 W N 3.980 125.274 121.300 -0.011 0.000 1.216 55 W HA -0.082 4.568 4.660 -0.017 0.000 0.512 55 W C -0.323 176.188 176.519 -0.013 0.000 0.575 55 W CA 0.424 57.763 57.345 -0.010 0.000 2.574 55 W CB -2.028 27.434 29.460 0.004 0.000 1.070 55 W HN 0.380 8.247 8.180 -0.414 0.064 0.266 56 N N -0.960 117.838 118.700 0.163 0.000 1.921 56 N HA 0.047 4.845 4.740 0.098 0.000 0.237 56 N C -0.408 175.134 175.510 0.053 0.000 1.352 56 N CA -0.147 52.958 53.050 0.093 0.000 0.805 56 N CB 2.518 41.045 38.487 0.067 0.000 1.159 56 N HN 0.135 8.510 8.380 0.119 0.076 0.473 57 C N 3.636 122.959 119.300 0.039 0.000 2.634 57 C HA 0.100 4.568 4.460 0.013 0.000 0.417 57 C C 0.285 175.293 174.990 0.030 0.000 1.334 57 C CA -0.493 58.537 59.018 0.021 0.000 1.829 57 C CB -1.204 26.536 27.740 0.000 0.000 2.665 57 C HN -0.531 7.720 8.230 0.035 0.000 0.614 58 P HA -0.227 4.198 4.420 0.008 0.000 0.212 58 P C 0.942 178.248 177.300 0.009 0.000 1.178 58 P CA 2.767 65.873 63.100 0.011 0.000 0.915 58 P CB -0.179 31.525 31.700 0.006 0.000 0.788 59 C N -2.839 116.470 119.300 0.015 0.000 2.453 59 C HA -0.145 4.311 4.460 -0.007 0.000 0.277 59 C C 2.821 177.827 174.990 0.027 0.000 1.262 59 C CA 2.598 61.624 59.018 0.015 0.000 1.718 59 C CB -1.270 26.489 27.740 0.033 0.000 2.031 59 C HN 0.131 8.371 8.230 0.017 0.000 0.480 60 L N 1.108 122.373 121.223 0.070 0.000 2.072 60 L HA -0.099 4.367 4.340 0.210 0.000 0.205 60 L C 1.858 178.886 176.870 0.262 0.000 1.079 60 L CA 2.414 57.347 54.840 0.156 0.000 0.752 60 L CB -0.302 41.791 42.059 0.058 0.000 0.906 60 L HN -0.151 8.109 8.230 0.051 0.000 0.436 61 G N -2.387 106.527 108.800 0.189 0.000 2.421 61 G HA2 -0.295 3.864 3.960 0.332 0.000 0.217 61 G HA3 -0.295 3.799 3.960 0.145 -0.047 0.217 61 G C 0.748 175.654 174.900 0.010 0.000 1.143 61 G CA 1.699 46.906 45.100 0.179 0.000 0.784 61 G HN 0.286 8.646 8.290 0.117 0.000 0.541 62 G N 0.283 109.059 108.800 -0.040 0.000 2.402 62 G HA2 -0.221 3.674 3.960 -0.109 0.000 0.216 62 G HA3 -0.221 3.739 3.960 -0.096 -0.058 0.216 62 G C 2.048 176.802 174.900 -0.244 0.000 1.162 62 G CA 1.092 46.122 45.100 -0.117 0.000 0.777 62 G HN -0.103 8.084 8.290 -0.005 0.100 0.539 63 M N 0.977 120.366 119.600 -0.351 0.000 2.394 63 M HA -0.270 3.836 4.480 -0.623 0.000 0.264 63 M C 0.750 176.530 176.300 -0.866 0.000 1.073 63 M CA 2.975 57.818 55.300 -0.762 0.000 1.111 63 M CB 0.118 32.013 32.600 -1.174 0.000 1.401 63 M HN -0.223 7.925 8.290 -0.237 0.000 0.448 64 A N -4.245 118.317 122.820 -0.429 0.000 2.208 64 A HA 0.014 4.191 4.320 -0.238 0.000 0.209 64 A C -0.405 176.990 177.584 -0.315 0.000 1.161 64 A CA -0.052 51.790 52.037 -0.325 0.000 0.782 64 A CB -0.051 18.668 19.000 -0.469 0.000 0.816 64 A HN -0.589 7.299 8.150 -0.241 0.118 0.477 65 S N -0.535 114.997 115.700 -0.280 0.000 2.423 65 S HA 0.072 4.422 4.470 -0.200 0.000 0.317 65 S C -0.800 173.617 174.600 -0.305 0.000 1.065 65 S CA -0.446 57.615 58.200 -0.232 0.000 1.111 65 S CB -0.186 62.914 63.200 -0.165 0.000 0.968 65 S HN -0.732 7.204 8.310 -0.298 0.195 0.474 66 G N 6.137 114.778 108.800 -0.265 0.000 2.351 66 G HA2 -0.062 3.772 3.960 -0.210 0.000 0.353 66 G HA3 -0.062 3.565 3.960 -0.556 0.000 0.353 66 G C -2.587 172.218 174.900 -0.159 0.000 1.358 66 G CA -0.515 44.405 45.100 -0.300 0.000 0.995 66 G HN -0.592 7.575 8.290 -0.205 0.000 0.611 67 P HA -0.023 4.414 4.420 0.029 0.000 0.214 67 P C 1.144 178.483 177.300 0.065 0.000 1.162 67 P CA 1.473 64.617 63.100 0.073 0.000 0.874 67 P CB 0.282 32.112 31.700 0.217 0.000 0.784 68 c N -1.869 116.801 118.600 0.117 0.000 2.409 68 c HA -0.150 4.459 4.570 0.066 0.000 0.288 68 c C 2.360 176.443 174.090 -0.012 0.000 1.395 68 c CA 1.918 58.289 56.329 0.070 0.000 1.792 68 c CB -1.443 41.152 42.510 0.140 0.000 1.847 68 c HN 0.140 8.517 8.230 0.245 0.000 0.534 69 G N 0.349 109.086 108.800 -0.105 0.000 2.462 69 G HA2 -0.418 3.604 3.960 -0.124 0.000 0.220 69 G HA3 -0.418 3.609 3.960 -0.223 -0.201 0.220 69 G C 0.803 175.634 174.900 -0.116 0.000 1.121 69 G CA 2.185 47.198 45.100 -0.145 0.000 0.758 69 G HN 0.221 8.236 8.290 -0.137 0.192 0.559 70 E N 0.640 120.780 120.200 -0.100 0.000 2.150 70 E HA -0.405 3.845 4.350 -0.167 0.000 0.193 70 E C 2.173 178.727 176.600 -0.076 0.000 0.985 70 E CA 2.649 58.985 56.400 -0.106 0.000 0.814 70 E CB -0.561 29.095 29.700 -0.073 0.000 0.752 70 E HN -0.383 7.912 8.360 -0.077 0.018 0.466 71 Q N -0.922 118.854 119.800 -0.039 0.000 2.096 71 Q HA -0.198 4.099 4.340 -0.070 0.000 0.197 71 Q C 2.225 178.187 176.000 -0.065 0.000 0.964 71 Q CA 1.933 57.706 55.803 -0.050 0.000 0.838 71 Q CB -0.463 28.257 28.738 -0.030 0.000 0.906 71 Q HN -0.238 7.876 8.270 -0.020 0.145 0.444 72 F N 2.578 122.437 119.950 -0.151 0.000 2.091 72 F HA -0.419 4.035 4.527 -0.123 0.000 0.299 72 F C 1.130 176.901 175.800 -0.049 0.000 1.103 72 F CA 3.955 61.891 58.000 -0.107 0.000 1.228 72 F CB 0.020 38.967 39.000 -0.088 0.000 0.984 72 F HN -0.015 8.370 8.300 0.141 0.000 0.477 73 K N -1.913 118.424 120.400 -0.105 0.000 2.026 73 K HA -0.493 3.697 4.320 -0.216 0.000 0.208 73 K C 2.349 178.966 176.600 0.029 0.000 1.048 73 K CA 3.525 59.679 56.287 -0.223 0.000 0.929 73 K CB -0.395 31.776 32.500 -0.547 0.000 0.713 73 K HN 0.226 8.335 8.250 -0.057 0.107 0.439 74 S N -0.113 115.556 115.700 -0.051 0.000 2.382 74 S HA -0.252 4.211 4.470 -0.012 0.000 0.228 74 S C 2.047 176.606 174.600 -0.068 0.000 1.027 74 S CA 2.883 61.057 58.200 -0.043 0.000 0.991 74 S CB -0.145 63.016 63.200 -0.065 0.000 0.823 74 S HN -0.243 8.014 8.310 -0.090 0.000 0.469 75 A N 2.116 124.800 122.820 -0.228 0.000 1.877 75 A HA -0.265 3.833 4.320 -0.369 0.000 0.216 75 A C 1.729 179.228 177.584 -0.142 0.000 1.186 75 A CA 3.084 54.815 52.037 -0.511 0.000 0.620 75 A CB -0.689 17.534 19.000 -1.294 0.000 0.822 75 A HN 0.433 8.324 8.150 -0.254 0.107 0.443 76 F N -1.592 118.275 119.950 -0.139 0.000 2.163 76 F HA -0.297 4.407 4.527 0.296 0.000 0.297 76 F C 1.819 177.770 175.800 0.252 0.000 1.094 76 F CA 3.374 61.452 58.000 0.130 0.000 1.290 76 F CB 0.396 39.432 39.000 0.059 0.000 1.017 76 F HN -0.118 8.170 8.300 -0.019 0.000 0.483 77 S N -0.214 115.711 115.700 0.376 0.000 2.368 77 S HA -0.445 4.197 4.470 0.287 0.000 0.224 77 S C 1.550 176.173 174.600 0.038 0.000 1.029 77 S CA 3.590 61.889 58.200 0.165 0.000 0.988 77 S CB -0.230 62.962 63.200 -0.012 0.000 0.838 77 S HN 0.400 8.911 8.310 0.336 0.000 0.462 78 c N 2.533 121.178 118.600 0.075 0.000 2.413 78 c HA -0.306 4.279 4.570 0.025 0.000 0.276 78 c C 1.921 176.137 174.090 0.210 0.000 1.236 78 c CA 4.336 60.727 56.329 0.103 0.000 1.735 78 c CB -2.077 40.504 42.510 0.119 0.000 2.031 78 c HN -0.252 8.027 8.230 0.081 0.000 0.474 79 F N 0.820 120.873 119.950 0.172 0.000 2.075 79 F HA -0.379 4.220 4.527 0.119 0.000 0.297 79 F C 1.448 177.379 175.800 0.219 0.000 1.113 79 F CA 2.875 60.971 58.000 0.159 0.000 1.218 79 F CB -0.312 38.760 39.000 0.119 0.000 0.984 79 F HN -0.181 8.380 8.300 0.434 0.000 0.472 80 H N 0.277 119.274 119.070 -0.122 0.000 2.319 80 H HA -0.380 3.917 4.556 -0.431 0.000 0.299 80 H C 2.865 178.188 175.328 -0.009 0.000 1.092 80 H CA 3.482 59.458 56.048 -0.119 0.000 1.302 80 H CB -0.067 29.821 29.762 0.211 0.000 1.373 80 H HN 0.233 8.637 8.280 0.388 0.109 0.497 81 Y N -1.447 118.686 120.300 -0.278 0.000 2.509 81 Y HA -0.100 4.179 4.550 -0.452 0.000 0.293 81 Y C 1.882 177.677 175.900 -0.175 0.000 1.133 81 Y CA 1.614 59.531 58.100 -0.304 0.000 1.283 81 Y CB -0.310 38.030 38.460 -0.201 0.000 1.001 81 Y HN 0.155 8.643 8.280 0.346 0.000 0.555 82 S N -1.680 114.026 115.700 0.010 0.000 2.470 82 S HA -0.167 4.310 4.470 0.012 0.000 0.225 82 S C 0.345 174.899 174.600 -0.076 0.000 1.006 82 S CA 1.722 59.914 58.200 -0.013 0.000 0.934 82 S CB 0.564 63.789 63.200 0.042 0.000 0.778 82 S HN -0.384 7.797 8.310 0.020 0.141 0.517 83 T N -1.053 113.391 114.554 -0.182 0.000 8.547 83 T HA -0.401 3.785 4.350 -0.273 0.000 0.354 83 T C 0.356 174.993 174.700 -0.106 0.000 1.814 83 T CA 2.222 64.216 62.100 -0.177 0.000 2.663 83 T CB -1.642 67.165 68.868 -0.103 0.000 2.776 83 T HN -0.377 7.613 8.240 -0.241 0.106 1.256 84 E N 0.141 120.312 120.200 -0.049 0.000 2.058 84 E HA -0.293 4.064 4.350 0.011 0.000 0.194 84 E C 0.606 177.245 176.600 0.064 0.000 0.997 84 E CA 2.265 58.682 56.400 0.028 0.000 0.801 84 E CB 0.037 29.777 29.700 0.067 0.000 0.746 84 E HN 0.271 8.462 8.360 -0.059 0.134 0.450 85 E N -6.583 113.703 120.200 0.143 0.000 2.021 85 E HA -0.146 4.289 4.350 0.141 0.000 0.267 85 E C -1.588 175.158 176.600 0.244 0.000 1.044 85 E CA 0.251 56.745 56.400 0.157 0.000 2.005 85 E CB -0.138 29.608 29.700 0.075 0.000 3.218 85 E HN 0.161 8.646 8.360 0.209 0.000 1.047 86 I N 3.400 124.048 120.570 0.131 0.000 2.471 86 I HA -0.073 4.057 4.170 -0.067 0.000 0.286 86 I C -0.362 175.602 176.117 -0.254 0.000 1.079 86 I CA -0.121 61.154 61.300 -0.043 0.000 1.398 86 I CB 0.533 38.484 38.000 -0.083 0.000 1.403 86 I HN -0.153 8.116 8.210 0.098 0.000 0.530 87 K N 8.269 128.276 120.400 -0.654 0.000 2.321 87 K HA -0.225 2.366 4.320 -2.881 0.000 0.266 87 K C 0.507 176.350 176.600 -1.260 0.000 1.215 87 K CA 1.555 56.998 56.287 -1.407 0.000 1.225 87 K CB -1.207 30.767 32.500 -0.876 0.000 0.827 87 K HN 0.632 8.633 8.250 -0.415 0.000 0.478 88 G N 3.140 111.197 108.800 -1.238 0.000 2.143 88 G HA2 -0.319 3.524 3.960 -0.195 0.000 0.249 88 G HA3 -0.319 2.503 3.960 -1.895 0.000 0.249 88 G C 1.495 176.207 174.900 -0.312 0.000 0.981 88 G CA 0.596 45.187 45.100 -0.849 0.000 0.665 88 G HN 0.184 7.463 8.290 -1.685 0.000 0.528 89 S N 0.845 116.457 115.700 -0.147 0.000 2.381 89 S HA -0.328 4.065 4.470 -0.128 0.000 0.230 89 S C 0.211 174.802 174.600 -0.014 0.000 1.052 89 S CA 3.233 61.393 58.200 -0.067 0.000 1.068 89 S CB -0.041 63.165 63.200 0.011 0.000 0.918 89 S HN 0.146 8.326 8.310 -0.144 0.044 0.448 90 D N -4.886 115.542 120.400 0.047 0.000 2.431 90 D HA 0.053 4.713 4.640 0.033 0.000 0.213 90 D C 0.271 176.622 176.300 0.085 0.000 1.130 90 D CA -0.344 53.689 54.000 0.055 0.000 0.834 90 D CB -0.154 40.680 40.800 0.056 0.000 0.985 90 D HN 0.110 8.537 8.370 0.095 0.000 0.504 91 c N 0.331 119.007 118.600 0.126 0.000 2.974 91 c HA 0.287 4.953 4.570 0.160 0.000 0.282 91 c C 1.311 175.566 174.090 0.274 0.000 1.292 91 c CA -1.259 55.198 56.329 0.214 0.000 1.710 91 c CB -0.295 42.430 42.510 0.357 0.000 2.036 91 c HN -0.196 7.894 8.230 0.094 0.197 0.629 92 V N 2.693 122.703 119.914 0.160 0.000 2.313 92 V HA -0.656 3.544 4.120 0.133 0.000 0.253 92 V C 1.009 177.216 176.094 0.187 0.000 1.070 92 V CA 5.175 67.561 62.300 0.142 0.000 1.057 92 V CB -0.252 31.590 31.823 0.032 0.000 0.653 92 V HN -0.476 7.691 8.190 0.078 0.070 0.450 93 D N -2.076 118.399 120.400 0.124 0.000 2.149 93 D HA -0.358 4.321 4.640 0.066 0.000 0.198 93 D C 2.071 178.414 176.300 0.071 0.000 0.990 93 D CA 3.302 57.350 54.000 0.081 0.000 0.839 93 D CB -0.118 40.713 40.800 0.052 0.000 0.948 93 D HN 0.136 8.554 8.370 0.104 0.014 0.460 94 Q N -2.017 117.828 119.800 0.074 0.000 2.245 94 Q HA -0.154 4.156 4.340 -0.050 0.000 0.201 94 Q C 2.389 178.297 176.000 -0.153 0.000 0.955 94 Q CA 2.683 58.453 55.803 -0.054 0.000 0.870 94 Q CB -0.034 28.631 28.738 -0.122 0.000 0.945 94 Q HN 0.021 8.350 8.270 0.138 0.024 0.461 95 F N 0.810 120.751 119.950 -0.016 0.000 2.234 95 F HA -0.159 4.365 4.527 -0.005 0.000 0.296 95 F C 1.872 177.671 175.800 -0.002 0.000 1.089 95 F CA 3.695 61.684 58.000 -0.019 0.000 1.343 95 F CB -0.232 38.733 39.000 -0.058 0.000 1.040 95 F HN -0.544 7.878 8.300 0.378 0.105 0.498 96 R N 0.083 120.680 120.500 0.162 0.000 2.081 96 R HA -0.490 3.901 4.340 0.084 0.000 0.235 96 R C 1.707 178.033 176.300 0.045 0.000 1.131 96 R CA 3.624 59.775 56.100 0.085 0.000 0.960 96 R CB -0.029 30.309 30.300 0.064 0.000 0.856 96 R HN 0.389 8.774 8.270 0.192 0.000 0.436 97 A N -0.690 122.145 122.820 0.025 0.000 1.883 97 A HA -0.318 3.999 4.320 -0.005 0.000 0.217 97 A C 2.011 179.594 177.584 -0.002 0.000 1.186 97 A CA 3.105 55.141 52.037 -0.002 0.000 0.624 97 A CB -0.943 18.047 19.000 -0.017 0.000 0.822 97 A HN 0.203 8.264 8.150 0.033 0.109 0.444 98 M N -0.323 119.274 119.600 -0.005 0.000 2.106 98 M HA -0.529 3.970 4.480 0.032 0.000 0.259 98 M C 1.779 178.112 176.300 0.056 0.000 1.068 98 M CA 3.805 59.121 55.300 0.026 0.000 1.100 98 M CB -0.209 32.397 32.600 0.010 0.000 1.351 98 M HN -0.223 7.937 8.290 -0.034 0.109 0.404 99 Q N -0.979 118.858 119.800 0.061 0.000 1.993 99 Q HA -0.394 3.989 4.340 0.071 0.000 0.202 99 Q C 1.858 177.875 176.000 0.029 0.000 0.984 99 Q CA 3.768 59.606 55.803 0.058 0.000 0.837 99 Q CB -0.029 28.747 28.738 0.062 0.000 0.902 99 Q HN -0.164 8.146 8.270 0.066 0.000 0.423 100 E N -1.733 118.472 120.200 0.008 0.000 2.110 100 E HA -0.355 3.986 4.350 -0.015 0.000 0.193 100 E C 2.383 178.949 176.600 -0.057 0.000 0.988 100 E CA 2.562 58.949 56.400 -0.021 0.000 0.804 100 E CB -0.521 29.163 29.700 -0.027 0.000 0.745 100 E HN -0.053 8.316 8.360 0.014 0.000 0.458 101 c N 0.087 118.654 118.600 -0.055 0.000 2.436 101 c HA -0.271 4.159 4.570 -0.234 0.000 0.277 101 c C 2.083 176.152 174.090 -0.035 0.000 1.241 101 c CA 3.915 60.181 56.329 -0.104 0.000 1.721 101 c CB -0.991 41.497 42.510 -0.037 0.000 2.043 101 c HN -0.005 8.200 8.230 -0.026 0.009 0.472 102 M N -1.534 118.106 119.600 0.067 0.000 2.506 102 M HA -0.152 4.606 4.480 0.253 -0.126 0.260 102 M C 1.701 178.064 176.300 0.104 0.000 1.104 102 M CA 2.774 58.164 55.300 0.150 0.000 1.112 102 M CB 0.485 33.180 32.600 0.157 0.000 1.401 102 M HN -0.162 8.163 8.290 0.057 0.000 0.473 103 Q N -1.606 118.226 119.800 0.053 0.000 2.297 103 Q HA -0.180 4.189 4.340 0.048 0.000 0.204 103 Q C 1.374 177.387 176.000 0.022 0.000 0.962 103 Q CA 2.401 58.225 55.803 0.036 0.000 0.879 103 Q CB -0.226 28.526 28.738 0.024 0.000 0.947 103 Q HN 0.181 8.474 8.270 0.037 0.000 0.462 104 K N -2.343 118.053 120.400 -0.006 0.000 2.211 104 K HA -0.056 4.268 4.320 0.007 0.000 0.201 104 K C -0.111 176.567 176.600 0.129 0.000 1.052 104 K CA 1.112 57.390 56.287 -0.015 0.000 0.973 104 K CB 1.465 33.870 32.500 -0.157 0.000 0.766 104 K HN -0.676 7.429 8.250 -0.032 0.126 0.466 105 Y N 0.788 121.065 120.300 -0.037 0.000 2.841 105 Y HA 0.391 4.822 4.550 -0.197 0.000 0.329 105 Y C -1.846 173.949 175.900 -0.174 0.000 1.062 105 Y CA -4.169 53.848 58.100 -0.138 0.000 1.281 105 Y CB -1.584 36.829 38.460 -0.079 0.000 1.147 105 Y HN -0.227 8.133 8.280 0.133 0.000 0.521 106 P HA 0.279 4.726 4.420 0.046 0.000 0.196 106 P C -0.211 176.991 177.300 -0.164 0.000 1.151 106 P CA 1.088 64.159 63.100 -0.048 0.000 0.857 106 P CB 0.910 32.594 31.700 -0.026 0.000 0.703 107 D N -3.858 116.422 120.400 -0.200 0.000 2.431 107 D HA 0.161 4.775 4.640 -0.043 0.000 0.213 107 D C 0.869 177.013 176.300 -0.260 0.000 1.130 107 D CA 0.215 54.124 54.000 -0.151 0.000 0.834 107 D CB -0.012 40.757 40.800 -0.051 0.000 0.985 107 D HN -0.215 8.064 8.370 -0.153 0.000 0.504 108 L N -4.387 116.559 121.223 -0.463 0.000 2.549 108 L HA -0.080 4.117 4.340 -0.238 0.000 0.229 108 L C -0.404 176.248 176.870 -0.365 0.000 1.158 108 L CA 1.401 56.003 54.840 -0.396 0.000 0.842 108 L CB -1.838 39.979 42.059 -0.403 0.000 0.952 108 L HN -0.268 7.629 8.230 -0.555 0.000 0.452 109 Y N 0.000 120.215 120.300 -0.141 0.000 0.000 109 Y HA 0.000 4.461 4.550 -0.149 0.000 0.000 109 Y CA 0.000 58.027 58.100 -0.122 0.000 0.000 109 Y CB 0.000 38.401 38.460 -0.098 0.000 0.000 109 Y HN 0.000 7.699 8.280 -0.855 0.068 0.000