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 3in8_1_A DATA FIRST_RESID 55 DATA SEQUENCE MKPHPWFFGK IPRAKAEEML SKQRHDGAFL IRESESAPGD FSLSVKFGND DATA SEQUENCE VQHFKVLRDG AGKYFLWVVK FNSLNELVDY HRSTSVSRNQ QIFLRDIEQV DATA SEQUENCE P 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 55 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 55 M C 0.000 176.237 176.300 -0.104 0.000 1.140 55 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 55 M CB 0.000 32.551 32.600 -0.082 0.000 1.302 56 K N 1.485 121.796 120.400 -0.148 0.000 2.395 56 K HA 0.823 6.011 4.320 1.445 0.000 0.247 56 K C -2.315 174.112 176.600 -0.289 0.000 0.973 56 K CA -1.502 54.683 56.287 -0.169 0.000 0.828 56 K CB 1.682 34.108 32.500 -0.124 0.000 1.272 56 K HN 0.438 8.688 8.250 -0.000 0.000 0.439 57 P HA 0.061 4.481 4.420 -0.000 0.000 0.272 57 P C -0.894 176.148 177.300 -0.429 0.000 1.223 57 P CA -0.121 62.765 63.100 -0.357 0.000 0.784 57 P CB 0.484 32.041 31.700 -0.237 0.000 0.923 58 H N 2.763 121.591 119.070 -0.403 0.000 2.803 58 H HA 0.062 5.485 4.556 1.444 0.000 0.330 58 H C -1.233 173.766 175.328 -0.548 0.000 1.057 58 H CA -1.147 54.525 56.048 -0.627 0.000 1.458 58 H CB 0.502 29.440 29.762 -1.373 0.000 1.470 58 H HN 0.378 8.658 8.280 -0.000 0.000 0.560 59 P HA -0.060 4.360 4.420 -0.000 0.000 0.242 59 P C 0.935 178.253 177.300 0.030 0.000 1.197 59 P CA 0.684 63.727 63.100 -0.095 0.000 0.765 59 P CB 0.063 31.774 31.700 0.019 0.000 0.936 60 W N -2.466 118.889 121.300 0.092 0.000 3.220 60 W HA 0.336 5.843 4.660 1.411 0.000 0.328 60 W C -0.442 176.252 176.519 0.290 0.000 1.205 60 W CA -0.652 56.733 57.345 0.067 0.000 1.773 60 W CB -0.753 28.571 29.460 -0.225 0.000 1.086 60 W HN -0.227 7.953 8.180 -0.000 0.000 0.622 61 F N 1.971 121.938 119.950 0.029 0.000 2.371 61 F HA 0.343 5.711 4.527 1.402 0.000 0.363 61 F C -0.168 175.646 175.800 0.023 0.000 1.122 61 F CA -1.167 56.899 58.000 0.111 0.000 1.129 61 F CB 0.448 39.339 39.000 -0.181 0.000 1.173 61 F HN -0.291 8.009 8.300 -0.000 0.000 0.489 62 F N 3.823 123.519 119.950 -0.423 0.000 2.653 62 F HA 0.347 5.736 4.527 1.437 0.000 0.304 62 F C 1.429 177.017 175.800 -0.353 0.000 1.092 62 F CA 0.215 58.053 58.000 -0.270 0.000 1.279 62 F CB -0.242 38.677 39.000 -0.135 0.000 1.044 62 F HN 0.731 9.031 8.300 -0.000 0.000 0.564 63 G N 0.946 109.336 108.800 -0.684 0.000 2.582 63 G HA2 -0.388 4.439 3.960 1.445 0.000 0.288 63 G HA3 -0.388 4.439 3.960 1.445 0.000 0.288 63 G C 0.389 175.226 174.900 -0.105 0.000 1.247 63 G CA -0.068 44.849 45.100 -0.305 0.000 0.972 63 G HN 0.280 8.570 8.290 -0.000 0.000 0.557 64 K N 1.501 121.897 120.400 -0.006 0.000 2.187 64 K HA 0.436 5.624 4.320 1.445 0.000 0.242 64 K C 0.561 177.167 176.600 0.011 0.000 1.179 64 K CA -0.181 56.106 56.287 0.000 0.000 1.097 64 K CB -0.916 31.590 32.500 0.010 0.000 1.634 64 K HN 0.568 8.818 8.250 -0.000 0.000 0.335 65 I N -0.055 120.523 120.570 0.014 0.000 2.493 65 I HA 0.545 5.582 4.170 1.445 0.000 0.298 65 I C -2.572 173.543 176.117 -0.004 0.000 0.998 65 I CA -3.245 58.069 61.300 0.023 0.000 1.137 65 I CB 1.453 39.486 38.000 0.054 0.000 1.310 65 I HN 0.170 8.380 8.210 -0.000 0.000 0.445 66 P HA 0.077 4.497 4.420 -0.000 0.000 0.268 66 P C 0.419 177.696 177.300 -0.038 0.000 1.208 66 P CA -0.269 62.815 63.100 -0.027 0.000 0.777 66 P CB 0.627 32.314 31.700 -0.021 0.000 0.875 67 R N 2.789 123.245 120.500 -0.074 0.000 2.091 67 R HA -0.218 4.989 4.340 1.445 0.000 0.238 67 R C 1.754 178.021 176.300 -0.056 0.000 1.136 67 R CA 2.090 58.114 56.100 -0.126 0.000 0.959 67 R CB -0.850 29.296 30.300 -0.256 0.000 0.856 67 R HN 0.543 8.813 8.270 -0.000 0.000 0.437 68 A N 1.012 123.807 122.820 -0.042 0.000 1.933 68 A HA -0.178 5.009 4.320 1.445 0.000 0.218 68 A C 2.052 179.638 177.584 0.004 0.000 1.175 68 A CA 1.675 53.708 52.037 -0.008 0.000 0.628 68 A CB -0.380 18.611 19.000 -0.014 0.000 0.814 68 A HN 0.295 8.445 8.150 -0.000 0.000 0.444 69 K N 0.390 120.786 120.400 -0.007 0.000 2.097 69 K HA 0.057 5.244 4.320 1.445 0.000 0.205 69 K C 1.924 178.508 176.600 -0.028 0.000 1.050 69 K CA 1.571 57.852 56.287 -0.010 0.000 0.938 69 K CB -0.586 31.911 32.500 -0.005 0.000 0.718 69 K HN 0.306 8.556 8.250 -0.000 0.000 0.442 70 A N 0.918 123.724 122.820 -0.024 0.000 1.933 70 A HA -0.161 5.026 4.320 1.445 0.000 0.218 70 A C 1.936 179.515 177.584 -0.009 0.000 1.175 70 A CA 1.749 53.756 52.037 -0.050 0.000 0.628 70 A CB -0.482 18.530 19.000 0.021 0.000 0.814 70 A HN 0.505 8.655 8.150 -0.000 0.000 0.444 71 E N -0.591 119.645 120.200 0.060 0.000 2.072 71 E HA -0.212 5.006 4.350 1.445 0.000 0.191 71 E C 2.059 178.663 176.600 0.007 0.000 0.985 71 E CA 1.110 57.541 56.400 0.052 0.000 0.801 71 E CB -0.202 29.557 29.700 0.099 0.000 0.750 71 E HN 0.823 9.183 8.360 -0.000 0.000 0.452 72 E N 0.930 121.130 120.200 0.001 0.000 2.058 72 E HA -0.228 4.989 4.350 1.445 0.000 0.194 72 E C 2.139 178.727 176.600 -0.020 0.000 0.997 72 E CA 1.261 57.657 56.400 -0.007 0.000 0.801 72 E CB -0.000 29.697 29.700 -0.005 0.000 0.746 72 E HN 0.204 8.564 8.360 -0.000 0.000 0.450 73 M N 0.289 119.864 119.600 -0.041 0.000 2.067 73 M HA -0.163 5.185 4.480 1.445 0.000 0.260 73 M C 2.475 178.740 176.300 -0.058 0.000 1.069 73 M CA 1.373 56.637 55.300 -0.060 0.000 1.117 73 M CB -0.297 32.225 32.600 -0.131 0.000 1.334 73 M HN 0.166 8.456 8.290 -0.000 0.000 0.407 74 L N -0.576 120.605 121.223 -0.070 0.000 2.275 74 L HA -0.138 5.070 4.340 1.445 0.000 0.215 74 L C 2.485 179.340 176.870 -0.025 0.000 1.119 74 L CA 0.597 55.409 54.840 -0.047 0.000 0.790 74 L CB -0.616 41.417 42.059 -0.044 0.000 0.919 74 L HN 0.276 8.506 8.230 -0.000 0.000 0.443 75 S N -0.102 115.584 115.700 -0.023 0.000 2.399 75 S HA -0.150 5.187 4.470 1.445 0.000 0.231 75 S C 1.831 176.416 174.600 -0.025 0.000 1.022 75 S CA 1.190 59.377 58.200 -0.021 0.000 0.983 75 S CB -0.074 63.117 63.200 -0.015 0.000 0.803 75 S HN 0.419 8.729 8.310 -0.000 0.000 0.480 76 K N 0.567 120.954 120.400 -0.022 0.000 2.418 76 K HA 0.105 5.292 4.320 1.445 0.000 0.195 76 K C 0.388 176.974 176.600 -0.024 0.000 1.035 76 K CA 0.298 56.572 56.287 -0.021 0.000 1.003 76 K CB 0.129 32.622 32.500 -0.011 0.000 0.793 76 K HN 0.287 8.537 8.250 -0.000 0.000 0.494 77 Q N 0.807 120.595 119.800 -0.020 0.000 2.352 77 Q HA 0.072 5.279 4.340 1.445 0.000 0.260 77 Q C 0.820 176.784 176.000 -0.060 0.000 0.976 77 Q CA 0.496 56.292 55.803 -0.011 0.000 0.881 77 Q CB 1.122 29.871 28.738 0.019 0.000 1.235 77 Q HN 0.153 8.423 8.270 -0.000 0.000 0.419 78 R N 0.940 121.367 120.500 -0.122 0.000 2.127 78 R HA -0.007 5.200 4.340 1.445 0.000 0.217 78 R C 0.004 176.029 176.300 -0.458 0.000 1.074 78 R CA 0.738 56.638 56.100 -0.335 0.000 0.991 78 R CB 0.207 30.190 30.300 -0.529 0.000 0.895 78 R HN 0.578 8.848 8.270 -0.000 0.000 0.450 79 H N 0.454 119.539 119.070 0.024 0.000 2.457 79 H HA 0.169 5.591 4.556 1.445 0.000 0.335 79 H C -0.755 174.607 175.328 0.057 0.000 1.115 79 H CA -0.956 55.114 56.048 0.036 0.000 1.219 79 H CB 0.997 30.791 29.762 0.054 0.000 1.471 79 H HN -0.108 8.172 8.280 -0.000 0.000 0.491 80 D N 1.625 122.116 120.400 0.151 0.000 2.488 80 D HA 0.198 5.705 4.640 1.445 0.000 0.238 80 D C 1.448 177.884 176.300 0.227 0.000 1.138 80 D CA 1.621 55.719 54.000 0.163 0.000 0.873 80 D CB 1.024 41.911 40.800 0.145 0.000 1.183 80 D HN 0.953 9.323 8.370 -0.000 0.000 0.458 81 G N 0.863 109.801 108.800 0.230 0.000 2.238 81 G HA2 -0.181 4.647 3.960 1.445 0.000 0.217 81 G HA3 -0.181 4.647 3.960 1.445 0.000 0.217 81 G C 0.506 175.576 174.900 0.283 0.000 0.996 81 G CA 0.147 45.377 45.100 0.216 0.000 0.632 81 G HN 0.876 9.166 8.290 -0.000 0.000 0.503 82 A N 0.509 123.479 122.820 0.250 0.000 2.546 82 A HA 0.617 5.804 4.320 1.445 0.000 0.243 82 A C 0.094 177.833 177.584 0.258 0.000 1.063 82 A CA 1.204 53.379 52.037 0.230 0.000 0.757 82 A CB -0.396 18.686 19.000 0.136 0.000 0.991 82 A HN 1.882 10.032 8.150 -0.000 0.000 0.503 83 F N 0.692 120.672 119.950 0.050 0.000 2.754 83 F HA 0.810 6.199 4.527 1.436 0.000 0.320 83 F C -1.234 174.600 175.800 0.056 0.000 1.156 83 F CA -1.487 56.524 58.000 0.019 0.000 0.950 83 F CB 1.278 40.263 39.000 -0.025 0.000 1.388 83 F HN 0.688 8.988 8.300 -0.000 0.000 0.485 84 L N 0.398 121.626 121.223 0.008 0.000 2.582 84 L HA 0.719 5.926 4.340 1.445 0.000 0.257 84 L C -2.055 174.967 176.870 0.253 0.000 0.974 84 L CA -0.974 53.869 54.840 0.005 0.000 0.851 84 L CB 1.789 43.665 42.059 -0.305 0.000 1.424 84 L HN 0.658 8.888 8.230 -0.000 0.000 0.412 85 I N 2.169 122.962 120.570 0.371 0.000 2.377 85 I HA 0.643 5.680 4.170 1.445 0.000 0.293 85 I C -0.058 176.155 176.117 0.161 0.000 0.987 85 I CA -0.226 61.269 61.300 0.325 0.000 1.185 85 I CB 1.664 39.964 38.000 0.501 0.000 1.341 85 I HN 0.942 9.152 8.210 -0.000 0.000 0.455 86 R N 4.057 124.644 120.500 0.145 0.000 2.867 86 R HA 0.654 5.861 4.340 1.445 0.000 0.268 86 R C -1.097 175.278 176.300 0.125 0.000 1.014 86 R CA -0.943 55.181 56.100 0.040 0.000 0.946 86 R CB 1.863 32.180 30.300 0.028 0.000 1.208 86 R HN 0.402 8.672 8.270 -0.000 0.000 0.477 87 E N 1.305 121.519 120.200 0.023 0.000 2.115 87 E HA 0.108 5.325 4.350 1.445 0.000 0.282 87 E C -0.662 175.895 176.600 -0.072 0.000 0.987 87 E CA -0.511 55.852 56.400 -0.061 0.000 0.797 87 E CB 1.733 31.394 29.700 -0.065 0.000 1.086 87 E HN 0.482 8.842 8.360 -0.000 0.000 0.397 88 S N 2.603 118.248 115.700 -0.090 0.000 2.558 88 S HA -0.082 5.255 4.470 1.445 0.000 0.293 88 S C 0.921 175.477 174.600 -0.073 0.000 1.292 88 S CA 0.258 58.416 58.200 -0.071 0.000 1.063 88 S CB 0.448 63.606 63.200 -0.069 0.000 0.831 88 S HN 0.505 8.815 8.310 -0.000 0.000 0.499 89 E N 2.041 122.205 120.200 -0.060 0.000 2.216 89 E HA -0.038 5.179 4.350 1.445 0.000 0.192 89 E C 2.048 178.619 176.600 -0.050 0.000 0.973 89 E CA 0.848 57.218 56.400 -0.051 0.000 0.851 89 E CB 0.003 29.677 29.700 -0.044 0.000 0.804 89 E HN 0.842 9.202 8.360 -0.000 0.000 0.477 90 S N 0.529 116.196 115.700 -0.055 0.000 2.461 90 S HA 0.107 5.444 4.470 1.445 0.000 0.228 90 S C 1.137 175.709 174.600 -0.046 0.000 1.005 90 S CA 0.317 58.487 58.200 -0.049 0.000 0.942 90 S CB 0.370 63.537 63.200 -0.055 0.000 0.776 90 S HN 0.130 8.440 8.310 -0.000 0.000 0.514 91 A N 2.286 125.074 122.820 -0.053 0.000 2.978 91 A HA 0.674 5.861 4.320 1.445 0.000 0.341 91 A C -3.047 174.495 177.584 -0.070 0.000 1.105 91 A CA -1.701 50.304 52.037 -0.053 0.000 0.819 91 A CB 0.375 19.346 19.000 -0.048 0.000 1.080 91 A HN 0.215 8.365 8.150 -0.000 0.000 0.476 92 P HA 0.246 4.666 4.420 -0.000 0.000 0.262 92 P C 1.230 178.478 177.300 -0.088 0.000 1.182 92 P CA 2.233 65.290 63.100 -0.073 0.000 0.761 92 P CB 0.767 32.440 31.700 -0.046 0.000 0.795 93 G N 1.687 110.403 108.800 -0.141 0.000 2.213 93 G HA2 -0.165 4.662 3.960 1.445 0.000 0.236 93 G HA3 -0.165 4.662 3.960 1.445 0.000 0.236 93 G C -0.136 174.627 174.900 -0.229 0.000 0.991 93 G CA -0.268 44.742 45.100 -0.150 0.000 0.629 93 G HN 0.518 8.808 8.290 -0.000 0.000 0.517 94 D N -0.204 120.051 120.400 -0.242 0.000 2.269 94 D HA 0.709 6.216 4.640 1.445 0.000 0.244 94 D C -0.122 175.983 176.300 -0.326 0.000 0.992 94 D CA -0.260 53.630 54.000 -0.183 0.000 0.894 94 D CB 1.142 41.913 40.800 -0.049 0.000 1.248 94 D HN 0.055 8.425 8.370 -0.000 0.000 0.468 95 F N 0.049 120.060 119.950 0.102 0.000 2.470 95 F HA 0.488 5.209 4.527 0.325 0.000 0.329 95 F C 0.771 176.605 175.800 0.056 0.000 1.072 95 F CA -0.462 57.594 58.000 0.094 0.000 0.989 95 F CB 1.567 40.642 39.000 0.125 0.000 1.193 95 F HN -0.031 8.269 8.300 -0.000 0.000 0.481 96 S N 1.881 117.728 115.700 0.246 0.000 2.542 96 S HA 0.657 5.994 4.470 1.445 0.000 0.293 96 S C -1.651 173.062 174.600 0.189 0.000 1.089 96 S CA -0.582 57.717 58.200 0.165 0.000 0.961 96 S CB 2.038 65.299 63.200 0.101 0.000 1.062 96 S HN 0.488 8.798 8.310 -0.000 0.000 0.483 97 L N 2.483 123.818 121.223 0.185 0.000 2.313 97 L HA 0.713 5.920 4.340 1.445 0.000 0.283 97 L C -0.763 176.263 176.870 0.260 0.000 1.013 97 L CA 0.160 55.103 54.840 0.172 0.000 0.816 97 L CB 1.476 43.544 42.059 0.014 0.000 1.236 97 L HN 0.560 8.790 8.230 -0.000 0.000 0.419 98 S N 3.936 119.770 115.700 0.222 0.000 2.454 98 S HA 0.842 6.179 4.470 1.445 0.000 0.306 98 S C -0.906 173.771 174.600 0.128 0.000 1.100 98 S CA -0.569 57.722 58.200 0.152 0.000 1.087 98 S CB 1.675 64.968 63.200 0.155 0.000 1.019 98 S HN 0.455 8.765 8.310 -0.000 0.000 0.480 99 V N 3.257 123.228 119.914 0.095 0.000 2.709 99 V HA 0.476 5.463 4.120 1.445 0.000 0.308 99 V C -0.079 176.078 176.094 0.105 0.000 1.062 99 V CA -1.037 61.349 62.300 0.142 0.000 0.901 99 V CB 1.986 33.906 31.823 0.161 0.000 1.003 99 V HN 0.781 8.971 8.190 -0.000 0.000 0.425 100 K N 3.248 123.721 120.400 0.123 0.000 2.218 100 K HA 0.536 5.723 4.320 1.445 0.000 0.276 100 K C -1.701 175.026 176.600 0.212 0.000 1.022 100 K CA -0.221 56.132 56.287 0.111 0.000 0.946 100 K CB 0.845 33.388 32.500 0.071 0.000 1.000 100 K HN 0.628 8.878 8.250 -0.000 0.000 0.468 101 F N 4.022 123.979 119.950 0.010 0.000 2.991 101 F HA 0.293 5.687 4.527 1.445 0.000 0.355 101 F C 0.078 175.880 175.800 0.003 0.000 1.262 101 F CA 0.663 58.672 58.000 0.015 0.000 1.127 101 F CB 0.911 39.923 39.000 0.019 0.000 1.447 101 F HN 0.918 9.218 8.300 -0.000 0.000 0.584 102 G N 5.101 113.565 108.800 -0.559 0.000 2.574 102 G HA2 -0.360 4.467 3.960 1.445 0.000 0.286 102 G HA3 -0.360 4.467 3.960 1.445 0.000 0.286 102 G C 0.265 175.065 174.900 -0.167 0.000 1.212 102 G CA 0.317 45.169 45.100 -0.413 0.000 0.979 102 G HN 0.704 8.994 8.290 -0.000 0.000 0.557 103 N N 2.292 120.930 118.700 -0.103 0.000 2.322 103 N HA 0.260 5.867 4.740 1.445 0.000 0.216 103 N C -0.115 175.386 175.510 -0.014 0.000 1.144 103 N CA 0.949 53.968 53.050 -0.051 0.000 0.830 103 N CB 0.432 38.895 38.487 -0.040 0.000 1.034 103 N HN 0.633 9.013 8.380 -0.000 0.000 0.484 104 D N -1.007 119.397 120.400 0.007 0.000 2.559 104 D HA 0.402 5.910 4.640 1.445 0.000 0.250 104 D C -1.343 174.973 176.300 0.028 0.000 1.135 104 D CA -0.586 53.432 54.000 0.030 0.000 0.955 104 D CB 2.285 43.122 40.800 0.062 0.000 1.442 104 D HN -0.311 8.059 8.370 -0.000 0.000 0.471 105 V N 2.115 122.016 119.914 -0.021 0.000 2.443 105 V HA 0.364 5.351 4.120 1.445 0.000 0.293 105 V C -0.505 175.432 176.094 -0.261 0.000 1.021 105 V CA -0.708 61.526 62.300 -0.109 0.000 0.848 105 V CB 1.384 33.125 31.823 -0.136 0.000 0.998 105 V HN 0.489 8.679 8.190 -0.000 0.000 0.424 106 Q N 4.045 123.725 119.800 -0.200 0.000 2.235 106 Q HA 0.504 5.711 4.340 1.445 0.000 0.250 106 Q C -0.943 174.829 176.000 -0.380 0.000 0.909 106 Q CA -0.547 55.106 55.803 -0.251 0.000 0.910 106 Q CB 1.532 30.214 28.738 -0.093 0.000 1.223 106 Q HN 0.668 8.938 8.270 -0.000 0.000 0.432 107 H N 1.991 120.965 119.070 -0.159 0.000 2.489 107 H HA 0.409 5.830 4.556 1.443 0.000 0.343 107 H C -1.034 174.127 175.328 -0.278 0.000 1.086 107 H CA -0.334 55.666 56.048 -0.080 0.000 1.198 107 H CB 0.769 30.493 29.762 -0.064 0.000 1.490 107 H HN 0.449 8.729 8.280 -0.000 0.000 0.504 108 F N 1.055 121.013 119.950 0.014 0.000 2.546 108 F HA 0.344 5.736 4.527 1.441 0.000 0.320 108 F C 0.540 176.281 175.800 -0.097 0.000 1.076 108 F CA -0.957 56.979 58.000 -0.108 0.000 0.928 108 F CB 1.669 40.547 39.000 -0.204 0.000 1.189 108 F HN 0.159 8.459 8.300 -0.000 0.000 0.465 109 K N 1.613 122.023 120.400 0.017 0.000 2.234 109 K HA 0.493 5.680 4.320 1.445 0.000 0.282 109 K C -0.949 175.615 176.600 -0.060 0.000 1.039 109 K CA -0.656 55.617 56.287 -0.024 0.000 0.928 109 K CB 1.549 33.998 32.500 -0.085 0.000 1.039 109 K HN 0.323 8.573 8.250 -0.000 0.000 0.470 110 V N 5.759 125.680 119.914 0.011 0.000 2.389 110 V HA 0.125 5.112 4.120 1.445 0.000 0.264 110 V C 0.222 176.284 176.094 -0.055 0.000 1.049 110 V CA -0.402 61.902 62.300 0.006 0.000 0.932 110 V CB -0.034 31.886 31.823 0.161 0.000 1.011 110 V HN 0.568 8.758 8.190 -0.000 0.000 0.475 111 L N 6.012 127.023 121.223 -0.354 0.000 2.421 111 L HA 0.624 5.831 4.340 1.445 0.000 0.263 111 L C 0.441 177.066 176.870 -0.409 0.000 1.122 111 L CA -0.550 53.954 54.840 -0.559 0.000 0.804 111 L CB 0.796 42.127 42.059 -1.212 0.000 1.150 111 L HN 0.504 8.734 8.230 -0.000 0.000 0.457 112 R N 0.422 120.828 120.500 -0.155 0.000 2.686 112 R HA 0.312 5.520 4.340 1.445 0.000 0.286 112 R C -1.187 175.250 176.300 0.227 0.000 0.969 112 R CA -0.878 55.241 56.100 0.033 0.000 0.898 112 R CB 2.057 32.336 30.300 -0.034 0.000 1.183 112 R HN 0.682 8.952 8.270 -0.000 0.000 0.456 113 D N 0.701 121.251 120.400 0.250 0.000 2.511 113 D HA 0.085 5.592 4.640 1.445 0.000 0.276 113 D C 1.144 177.481 176.300 0.061 0.000 1.220 113 D CA -0.473 53.632 54.000 0.175 0.000 1.077 113 D CB 0.082 40.916 40.800 0.056 0.000 1.126 113 D HN 0.497 8.867 8.370 -0.000 0.000 0.583 114 G N -1.115 107.702 108.800 0.028 0.000 2.448 114 G HA2 -0.069 4.758 3.960 1.445 0.000 0.219 114 G HA3 -0.069 4.758 3.960 1.445 0.000 0.219 114 G C 1.277 176.174 174.900 -0.005 0.000 1.127 114 G CA 1.019 46.125 45.100 0.010 0.000 0.766 114 G HN 0.640 8.930 8.290 -0.000 0.000 0.552 115 A N -0.914 121.897 122.820 -0.016 0.000 2.195 115 A HA 0.505 5.692 4.320 1.445 0.000 0.210 115 A C 1.917 179.474 177.584 -0.046 0.000 1.165 115 A CA 1.274 53.296 52.037 -0.025 0.000 0.806 115 A CB -0.076 18.907 19.000 -0.027 0.000 0.847 115 A HN 1.512 9.662 8.150 -0.000 0.000 0.482 116 G N -0.648 108.109 108.800 -0.071 0.000 2.184 116 G HA2 -0.188 4.639 3.960 1.445 0.000 0.206 116 G HA3 -0.188 4.639 3.960 1.445 0.000 0.206 116 G C 0.130 174.831 174.900 -0.330 0.000 0.995 116 G CA 0.089 45.091 45.100 -0.163 0.000 0.651 116 G HN 0.496 8.786 8.290 -0.000 0.000 0.511 117 K N -0.070 120.226 120.400 -0.173 0.000 2.295 117 K HA 0.473 5.661 4.320 1.445 0.000 0.270 117 K C -0.296 176.257 176.600 -0.077 0.000 1.011 117 K CA -0.075 56.139 56.287 -0.121 0.000 0.953 117 K CB 0.494 32.988 32.500 -0.010 0.000 0.956 117 K HN 0.276 8.526 8.250 -0.000 0.000 0.477 118 Y N 1.754 122.192 120.300 0.231 0.000 2.387 118 Y HA 0.445 5.730 4.550 1.225 0.000 0.330 118 Y C 0.015 176.160 175.900 0.410 0.000 1.133 118 Y CA -0.733 57.516 58.100 0.248 0.000 1.152 118 Y CB 0.823 39.385 38.460 0.169 0.000 1.215 118 Y HN 0.501 8.781 8.280 -0.000 0.000 0.466 119 F N -1.024 119.097 119.950 0.285 0.000 2.741 119 F HA 0.559 5.957 4.527 1.451 0.000 0.311 119 F C -1.344 174.527 175.800 0.118 0.000 1.149 119 F CA -1.182 56.954 58.000 0.227 0.000 0.930 119 F CB 0.844 39.900 39.000 0.093 0.000 1.312 119 F HN 0.312 8.612 8.300 -0.000 0.000 0.450 120 L N -0.501 120.854 121.223 0.220 0.000 2.433 120 L HA 0.273 5.481 4.340 1.445 0.000 0.200 120 L C 0.788 177.516 176.870 -0.237 0.000 1.059 120 L CA 0.628 55.336 54.840 -0.219 0.000 0.835 120 L CB 0.174 41.987 42.059 -0.410 0.000 1.076 120 L HN 0.806 9.036 8.230 -0.000 0.000 0.481 121 W N -2.178 119.382 121.300 0.434 0.000 4.082 121 W HA 0.222 5.756 4.660 1.458 0.000 0.205 121 W C 1.728 178.437 176.519 0.316 0.000 1.080 121 W CA 0.055 57.616 57.345 0.360 0.000 2.482 121 W CB 0.342 29.942 29.460 0.233 0.000 1.155 121 W HN -0.413 7.767 8.180 -0.000 0.000 0.738 122 V N -0.723 119.450 119.914 0.431 0.000 3.103 122 V HA 0.149 5.136 4.120 1.445 0.000 0.229 122 V C 0.314 176.335 176.094 -0.121 0.000 1.304 122 V CA -0.048 62.292 62.300 0.068 0.000 1.298 122 V CB 0.026 31.894 31.823 0.075 0.000 1.093 122 V HN -0.228 7.962 8.190 -0.000 0.000 0.489 123 V N 4.199 124.078 119.914 -0.058 0.000 2.521 123 V HA 0.220 5.207 4.120 1.445 0.000 0.286 123 V C 0.097 175.835 176.094 -0.592 0.000 1.034 123 V CA -0.032 62.035 62.300 -0.389 0.000 1.045 123 V CB 0.283 31.782 31.823 -0.540 0.000 0.974 123 V HN 0.618 8.808 8.190 -0.000 0.000 0.480 124 K N 4.197 124.117 120.400 -0.801 0.000 2.281 124 K HA 0.822 6.009 4.320 1.445 0.000 0.242 124 K C -1.484 174.495 176.600 -1.036 0.000 0.971 124 K CA -0.713 55.188 56.287 -0.643 0.000 0.834 124 K CB 2.118 34.478 32.500 -0.232 0.000 1.181 124 K HN 0.319 8.569 8.250 -0.000 0.000 0.435 125 F N -0.077 119.923 119.950 0.083 0.000 2.620 125 F HA 0.321 5.708 4.527 1.434 0.000 0.320 125 F C 0.716 176.603 175.800 0.144 0.000 1.069 125 F CA -1.298 56.744 58.000 0.070 0.000 0.953 125 F CB 1.257 40.286 39.000 0.050 0.000 1.322 125 F HN 0.465 8.765 8.300 -0.000 0.000 0.479 126 N N -0.075 118.802 118.700 0.295 0.000 2.515 126 N HA 0.030 5.638 4.740 1.445 0.000 0.185 126 N C -0.480 175.219 175.510 0.316 0.000 1.109 126 N CA 0.453 53.638 53.050 0.225 0.000 0.903 126 N CB 0.058 38.633 38.487 0.145 0.000 0.969 126 N HN 0.595 8.975 8.380 -0.000 0.000 0.450 127 S N -2.252 113.672 115.700 0.374 0.000 2.588 127 S HA 0.359 5.697 4.470 1.445 0.000 0.269 127 S C 0.528 175.116 174.600 -0.019 0.000 1.157 127 S CA -0.838 57.511 58.200 0.248 0.000 0.824 127 S CB 0.661 63.935 63.200 0.125 0.000 1.126 127 S HN -0.073 8.237 8.310 -0.000 0.000 0.464 128 L N 1.514 122.486 121.223 -0.417 0.000 2.093 128 L HA -0.052 5.155 4.340 1.445 0.000 0.208 128 L C 2.691 179.383 176.870 -0.297 0.000 1.085 128 L CA 1.697 56.220 54.840 -0.527 0.000 0.755 128 L CB -0.680 41.037 42.059 -0.570 0.000 0.904 128 L HN 0.910 9.140 8.230 -0.000 0.000 0.435 129 N N 0.023 118.673 118.700 -0.082 0.000 2.061 129 N HA -0.250 5.357 4.740 1.445 0.000 0.193 129 N C 1.745 177.161 175.510 -0.156 0.000 1.030 129 N CA 1.523 54.566 53.050 -0.012 0.000 0.856 129 N CB 0.110 38.650 38.487 0.089 0.000 1.023 129 N HN 0.374 8.754 8.380 -0.000 0.000 0.424 130 E N 0.515 120.632 120.200 -0.138 0.000 2.107 130 E HA -0.143 5.074 4.350 1.445 0.000 0.191 130 E C 2.102 178.286 176.600 -0.693 0.000 0.982 130 E CA 0.457 56.722 56.400 -0.224 0.000 0.809 130 E CB -0.039 29.661 29.700 0.000 0.000 0.756 130 E HN 0.415 8.775 8.360 -0.000 0.000 0.459 131 L N 0.746 121.511 121.223 -0.764 0.000 2.017 131 L HA -0.192 5.016 4.340 1.445 0.000 0.208 131 L C 2.291 178.805 176.870 -0.594 0.000 1.073 131 L CA 1.079 55.312 54.840 -1.013 0.000 0.745 131 L CB -0.154 41.732 42.059 -0.289 0.000 0.894 131 L HN 0.006 8.236 8.230 -0.000 0.000 0.432 132 V N 0.447 120.026 119.914 -0.559 0.000 2.255 132 V HA -0.328 4.659 4.120 1.445 0.000 0.247 132 V C 2.215 178.026 176.094 -0.472 0.000 1.051 132 V CA 2.241 64.153 62.300 -0.646 0.000 1.018 132 V CB -0.725 30.471 31.823 -1.044 0.000 0.641 132 V HN 0.533 8.723 8.190 -0.000 0.000 0.445 133 D N -1.314 118.872 120.400 -0.357 0.000 2.144 133 D HA -0.195 5.312 4.640 1.445 0.000 0.199 133 D C 1.896 178.079 176.300 -0.196 0.000 0.984 133 D CA 1.416 55.291 54.000 -0.207 0.000 0.834 133 D CB -0.317 40.420 40.800 -0.105 0.000 0.955 133 D HN 0.613 8.983 8.370 -0.000 0.000 0.465 134 Y N 1.126 121.167 120.300 -0.431 0.000 2.181 134 Y HA -0.201 5.216 4.550 1.445 0.000 0.288 134 Y C 1.924 177.606 175.900 -0.364 0.000 1.146 134 Y CA 1.571 59.433 58.100 -0.396 0.000 1.164 134 Y CB -0.205 37.891 38.460 -0.606 0.000 0.982 134 Y HN 0.121 8.401 8.280 -0.000 0.000 0.515 135 H N 0.245 119.184 119.070 -0.220 0.000 2.547 135 H HA 0.151 5.571 4.556 1.441 0.000 0.274 135 H C 1.611 176.814 175.328 -0.208 0.000 1.024 135 H CA 0.473 56.377 56.048 -0.240 0.000 1.155 135 H CB 0.116 29.727 29.762 -0.252 0.000 1.344 135 H HN 0.466 8.746 8.280 -0.000 0.000 0.598 136 R N 0.021 120.441 120.500 -0.133 0.000 2.240 136 R HA -0.010 5.197 4.340 1.445 0.000 0.203 136 R C 1.553 177.840 176.300 -0.022 0.000 1.011 136 R CA 1.071 57.134 56.100 -0.062 0.000 1.007 136 R CB 0.454 30.703 30.300 -0.085 0.000 0.911 136 R HN 0.169 8.439 8.270 -0.000 0.000 0.468 137 S N -1.844 113.797 115.700 -0.099 0.000 2.733 137 S HA 0.171 5.509 4.470 1.445 0.000 0.247 137 S C 0.214 174.797 174.600 -0.028 0.000 1.043 137 S CA -0.508 57.583 58.200 -0.182 0.000 1.066 137 S CB 1.081 64.140 63.200 -0.234 0.000 1.045 137 S HN -0.135 8.175 8.310 -0.000 0.000 0.586 138 T N 2.136 116.695 114.554 0.007 0.000 2.881 138 T HA 0.496 5.713 4.350 1.445 0.000 0.291 138 T C -0.484 174.289 174.700 0.123 0.000 0.990 138 T CA -0.353 61.745 62.100 -0.003 0.000 0.976 138 T CB 1.718 70.260 68.868 -0.544 0.000 0.970 138 T HN 0.232 8.472 8.240 -0.000 0.000 0.438 139 S N 1.674 117.339 115.700 -0.058 0.000 2.558 139 S HA 0.029 5.366 4.470 1.445 0.000 0.293 139 S C 1.698 176.264 174.600 -0.056 0.000 1.292 139 S CA -0.266 57.719 58.200 -0.358 0.000 1.063 139 S CB 0.175 63.089 63.200 -0.475 0.000 0.831 139 S HN 0.642 8.952 8.310 -0.000 0.000 0.499 140 V N 2.567 122.362 119.914 -0.199 0.000 3.406 140 V HA 0.261 5.248 4.120 1.445 0.000 0.263 140 V C 0.897 177.044 176.094 0.088 0.000 1.172 140 V CA 0.674 62.786 62.300 -0.313 0.000 1.140 140 V CB -0.465 30.874 31.823 -0.808 0.000 0.784 140 V HN 0.633 8.823 8.190 -0.000 0.000 0.467 141 S N -0.044 115.672 115.700 0.026 0.000 2.578 141 S HA 0.555 5.893 4.470 1.445 0.000 0.301 141 S C 0.569 175.099 174.600 -0.117 0.000 1.091 141 S CA -0.782 57.484 58.200 0.111 0.000 1.032 141 S CB 1.856 65.031 63.200 -0.043 0.000 1.064 141 S HN 0.447 8.757 8.310 -0.000 0.000 0.508 142 R N 1.837 122.230 120.500 -0.179 0.000 2.362 142 R HA 0.289 5.496 4.340 1.445 0.000 0.227 142 R C 0.435 176.620 176.300 -0.191 0.000 0.905 142 R CA -0.001 55.917 56.100 -0.303 0.000 1.067 142 R CB 0.108 30.097 30.300 -0.518 0.000 1.078 142 R HN 0.532 8.802 8.270 -0.000 0.000 0.516 143 N N 0.142 118.749 118.700 -0.155 0.000 2.332 143 N HA 0.055 5.662 4.740 1.445 0.000 0.190 143 N C -0.328 175.086 175.510 -0.160 0.000 1.117 143 N CA 0.480 53.450 53.050 -0.135 0.000 0.883 143 N CB 0.916 39.335 38.487 -0.114 0.000 1.089 143 N HN 0.090 8.470 8.380 -0.000 0.000 0.480 144 Q N -0.384 119.276 119.800 -0.234 0.000 2.462 144 Q HA 0.342 5.550 4.340 1.445 0.000 0.285 144 Q C -1.242 174.593 176.000 -0.275 0.000 1.035 144 Q CA -0.604 55.042 55.803 -0.261 0.000 0.799 144 Q CB 1.616 30.024 28.738 -0.549 0.000 1.452 144 Q HN -0.143 8.127 8.270 -0.000 0.000 0.404 145 Q N 1.471 121.149 119.800 -0.203 0.000 2.423 145 Q HA 0.389 5.596 4.340 1.445 0.000 0.235 145 Q C -0.813 174.920 176.000 -0.444 0.000 1.100 145 Q CA 0.291 55.885 55.803 -0.348 0.000 0.908 145 Q CB 0.144 28.826 28.738 -0.095 0.000 1.312 145 Q HN 0.531 8.801 8.270 -0.000 0.000 0.497 146 I N 3.480 123.678 120.570 -0.620 0.000 2.410 146 I HA 0.356 5.393 4.170 1.445 0.000 0.286 146 I C -0.634 175.150 176.117 -0.556 0.000 1.009 146 I CA -0.657 60.414 61.300 -0.382 0.000 1.111 146 I CB 0.839 38.710 38.000 -0.214 0.000 1.262 146 I HN 0.270 8.480 8.210 -0.000 0.000 0.443 147 F N 5.812 125.767 119.950 0.008 0.000 2.436 147 F HA 0.476 5.869 4.527 1.444 0.000 0.340 147 F C 0.284 176.053 175.800 -0.052 0.000 1.113 147 F CA -0.853 57.120 58.000 -0.044 0.000 1.022 147 F CB 1.248 40.226 39.000 -0.037 0.000 1.128 147 F HN 0.152 8.452 8.300 -0.000 0.000 0.466 148 L N 4.742 125.956 121.223 -0.014 0.000 2.490 148 L HA 0.329 5.536 4.340 1.445 0.000 0.274 148 L C 0.077 177.000 176.870 0.089 0.000 1.201 148 L CA 0.075 54.816 54.840 -0.166 0.000 0.869 148 L CB 0.253 41.819 42.059 -0.823 0.000 1.123 148 L HN 0.738 8.968 8.230 -0.000 0.000 0.484 149 R N 0.625 121.334 120.500 0.348 0.000 2.651 149 R HA 0.431 5.639 4.340 1.445 0.000 0.278 149 R C -1.537 175.021 176.300 0.430 0.000 1.010 149 R CA -1.083 55.219 56.100 0.336 0.000 0.896 149 R CB 1.417 31.841 30.300 0.207 0.000 1.211 149 R HN 0.321 8.591 8.270 -0.000 0.000 0.456 150 D N 3.613 124.205 120.400 0.320 0.000 2.472 150 D HA 0.020 5.527 4.640 1.445 0.000 0.237 150 D C 0.949 177.310 176.300 0.102 0.000 1.141 150 D CA 0.093 54.197 54.000 0.174 0.000 0.875 150 D CB 0.664 41.575 40.800 0.186 0.000 1.192 150 D HN 0.475 8.845 8.370 -0.000 0.000 0.450 151 I N -1.032 119.551 120.570 0.023 0.000 2.836 151 I HA 0.126 5.163 4.170 1.445 0.000 0.285 151 I C 0.450 176.618 176.117 0.084 0.000 1.174 151 I CA -0.444 60.888 61.300 0.053 0.000 1.405 151 I CB 0.046 38.064 38.000 0.030 0.000 1.385 151 I HN 0.215 8.425 8.210 -0.000 0.000 0.594 152 E N 4.528 124.783 120.200 0.091 0.000 1.865 152 E HA 0.122 5.340 4.350 1.445 0.000 0.269 152 E C -0.516 176.129 176.600 0.076 0.000 1.177 152 E CA -0.148 56.304 56.400 0.086 0.000 0.932 152 E CB -0.047 29.712 29.700 0.097 0.000 1.066 152 E HN 0.594 8.954 8.360 -0.000 0.000 0.405 153 Q N 1.684 121.528 119.800 0.074 0.000 2.392 153 Q HA 0.104 5.312 4.340 1.445 0.000 0.262 153 Q C -0.364 175.668 176.000 0.054 0.000 1.003 153 Q CA -0.241 55.606 55.803 0.074 0.000 0.888 153 Q CB 1.460 30.232 28.738 0.057 0.000 1.260 153 Q HN 0.458 8.728 8.270 -0.000 0.000 0.435 154 V N 5.250 125.197 119.914 0.055 0.000 2.427 154 V HA 0.201 5.188 4.120 1.445 0.000 0.268 154 V C -1.365 174.744 176.094 0.026 0.000 1.046 154 V CA -1.315 61.008 62.300 0.039 0.000 0.970 154 V CB 0.328 32.176 31.823 0.041 0.000 1.001 154 V HN 0.764 8.954 8.190 -0.000 0.000 0.476 155 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 155 P CA 0.000 63.106 63.100 0.010 0.000 0.800 155 P CB 0.000 31.706 31.700 0.011 0.000 0.726