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 2x5c_1_A DATA FIRST_RESID 29 DATA SEQUENCE YKQEYDMAAD LVRMLRGLGV FMHAKCPRCG AEGSVSIVET KNGYKYLVIR DATA SEQUENCE HPDGGTHTVP KTDISAILKE LCEVKKDLEY VLKRYKEYEE EGGVKFCAE 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 29 Y HA 0.000 4.594 4.550 0.073 0.000 0.201 29 Y C 0.000 175.954 175.900 0.091 0.000 1.272 29 Y CA 0.000 58.133 58.100 0.054 0.000 1.940 29 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 30 K N 1.251 121.790 120.400 0.232 0.000 2.147 30 K HA -0.373 4.073 4.320 0.209 0.000 0.205 30 K C 1.437 178.178 176.600 0.234 0.000 1.049 30 K CA 3.101 59.509 56.287 0.202 0.000 0.936 30 K CB -0.193 32.380 32.500 0.121 0.000 0.722 30 K HN 0.233 8.605 8.250 0.204 0.000 0.446 31 Q N -1.555 118.341 119.800 0.160 0.000 2.020 31 Q HA -0.248 4.170 4.340 0.131 0.000 0.198 31 Q C 2.378 178.462 176.000 0.140 0.000 0.974 31 Q CA 2.790 58.668 55.803 0.126 0.000 0.829 31 Q CB -0.992 27.787 28.738 0.068 0.000 0.894 31 Q HN 0.388 8.718 8.270 0.124 0.015 0.433 32 E N -0.274 120.010 120.200 0.140 0.000 2.110 32 E HA -0.296 4.103 4.350 0.082 0.000 0.193 32 E C 2.087 178.794 176.600 0.178 0.000 0.988 32 E CA 3.225 59.703 56.400 0.130 0.000 0.804 32 E CB -0.591 29.183 29.700 0.125 0.000 0.745 32 E HN 0.271 8.708 8.360 0.128 0.000 0.458 33 Y N 0.114 120.480 120.300 0.109 0.000 2.163 33 Y HA -0.399 4.207 4.550 0.094 0.000 0.288 33 Y C 1.544 177.491 175.900 0.078 0.000 1.136 33 Y CA 4.057 62.223 58.100 0.110 0.000 1.147 33 Y CB 0.185 38.740 38.460 0.158 0.000 0.987 33 Y HN 0.168 8.680 8.280 0.398 0.006 0.509 34 D N -0.529 120.027 120.400 0.260 0.000 2.178 34 D HA -0.259 4.410 4.640 0.049 0.000 0.202 34 D C 2.397 178.705 176.300 0.013 0.000 0.974 34 D CA 3.189 57.261 54.000 0.120 0.000 0.841 34 D CB -0.464 40.448 40.800 0.187 0.000 0.953 34 D HN -0.205 8.369 8.370 0.339 0.000 0.478 35 M N -0.493 119.125 119.600 0.030 0.000 2.156 35 M HA -0.322 4.154 4.480 -0.007 0.000 0.264 35 M C 1.779 178.053 176.300 -0.043 0.000 1.067 35 M CA 4.010 59.308 55.300 -0.003 0.000 1.131 35 M CB 0.056 32.664 32.600 0.014 0.000 1.368 35 M HN -0.076 8.256 8.290 0.070 0.000 0.416 36 A N -0.895 121.889 122.820 -0.059 0.000 1.877 36 A HA -0.350 3.927 4.320 -0.072 0.000 0.216 36 A C 1.702 179.191 177.584 -0.158 0.000 1.186 36 A CA 3.220 55.196 52.037 -0.102 0.000 0.620 36 A CB -1.042 17.889 19.000 -0.116 0.000 0.822 36 A HN -0.034 8.098 8.150 -0.031 0.000 0.443 37 A N -2.049 120.633 122.820 -0.230 0.000 1.908 37 A HA -0.431 3.724 4.320 -0.275 0.000 0.218 37 A C 1.536 179.019 177.584 -0.170 0.000 1.181 37 A CA 3.109 54.992 52.037 -0.256 0.000 0.627 37 A CB -0.696 18.106 19.000 -0.330 0.000 0.818 37 A HN 0.282 8.174 8.150 -0.253 0.106 0.445 38 D N -0.903 119.424 120.400 -0.122 0.000 2.117 38 D HA -0.249 4.333 4.640 -0.096 0.000 0.197 38 D C 2.073 178.324 176.300 -0.083 0.000 0.987 38 D CA 3.078 57.024 54.000 -0.089 0.000 0.829 38 D CB 0.007 40.773 40.800 -0.057 0.000 0.961 38 D HN -0.168 7.957 8.370 -0.106 0.182 0.460 39 L N -1.159 120.018 121.223 -0.078 0.000 2.017 39 L HA -0.395 3.908 4.340 -0.062 0.000 0.208 39 L C 2.165 178.985 176.870 -0.083 0.000 1.073 39 L CA 3.188 57.985 54.840 -0.071 0.000 0.745 39 L CB -0.151 41.871 42.059 -0.061 0.000 0.894 39 L HN -0.172 8.012 8.230 -0.076 0.000 0.432 40 V N -0.720 119.132 119.914 -0.102 0.000 2.392 40 V HA -0.446 3.617 4.120 -0.095 0.000 0.249 40 V C 2.284 178.314 176.094 -0.107 0.000 1.059 40 V CA 4.026 66.261 62.300 -0.109 0.000 1.051 40 V CB -0.920 30.823 31.823 -0.134 0.000 0.658 40 V HN 0.270 8.391 8.190 -0.116 0.000 0.455 41 R N -0.005 120.428 120.500 -0.112 0.000 2.073 41 R HA -0.403 3.872 4.340 -0.109 0.000 0.234 41 R C 2.436 178.686 176.300 -0.084 0.000 1.134 41 R CA 3.848 59.886 56.100 -0.103 0.000 0.952 41 R CB -0.147 30.092 30.300 -0.103 0.000 0.850 41 R HN -0.063 8.054 8.270 -0.119 0.082 0.433 42 M N -0.567 118.987 119.600 -0.076 0.000 2.080 42 M HA -0.407 4.035 4.480 -0.063 0.000 0.260 42 M C 2.525 178.783 176.300 -0.071 0.000 1.068 42 M CA 4.111 59.371 55.300 -0.067 0.000 1.109 42 M CB 0.138 32.702 32.600 -0.061 0.000 1.342 42 M HN -0.373 7.871 8.290 -0.077 0.000 0.405 43 L N -2.487 118.691 121.223 -0.075 0.000 2.093 43 L HA -0.409 3.884 4.340 -0.079 0.000 0.208 43 L C 2.044 178.862 176.870 -0.087 0.000 1.085 43 L CA 2.792 57.584 54.840 -0.080 0.000 0.755 43 L CB -0.644 41.369 42.059 -0.076 0.000 0.904 43 L HN 0.324 8.508 8.230 -0.076 0.000 0.435 44 R N -0.445 120.006 120.500 -0.083 0.000 2.092 44 R HA -0.262 4.033 4.340 -0.076 0.000 0.231 44 R C 2.684 178.942 176.300 -0.071 0.000 1.119 44 R CA 2.664 58.718 56.100 -0.077 0.000 0.970 44 R CB -0.455 29.797 30.300 -0.080 0.000 0.864 44 R HN 0.106 8.325 8.270 -0.085 0.000 0.440 45 G N -1.357 107.402 108.800 -0.069 0.000 2.450 45 G HA2 -0.221 3.705 3.960 -0.057 0.000 0.220 45 G HA3 -0.221 3.707 3.960 -0.053 0.000 0.220 45 G C 0.910 175.772 174.900 -0.063 0.000 1.130 45 G CA 1.517 46.581 45.100 -0.060 0.000 0.760 45 G HN -0.330 7.918 8.290 -0.071 0.000 0.557 46 L N -0.538 120.640 121.223 -0.076 0.000 2.418 46 L HA 0.045 4.343 4.340 -0.071 0.000 0.218 46 L C 0.418 177.220 176.870 -0.113 0.000 1.125 46 L CA 0.203 54.992 54.840 -0.085 0.000 0.835 46 L CB 0.311 42.317 42.059 -0.088 0.000 0.953 46 L HN -0.698 7.359 8.230 -0.079 0.125 0.454 47 G N -3.514 105.211 108.800 -0.126 0.000 2.184 47 G HA2 -0.316 3.533 3.960 -0.186 0.000 0.206 47 G HA3 -0.316 3.581 3.960 -0.106 0.000 0.206 47 G C -0.193 174.519 174.900 -0.314 0.000 0.995 47 G CA -0.396 44.601 45.100 -0.173 0.000 0.651 47 G HN -0.583 7.487 8.290 -0.106 0.157 0.511 48 V N 2.595 122.361 119.914 -0.247 0.000 2.450 48 V HA -0.189 3.654 4.120 -0.463 0.000 0.281 48 V C 0.237 176.236 176.094 -0.160 0.000 1.019 48 V CA 1.085 63.217 62.300 -0.279 0.000 1.062 48 V CB 0.046 31.779 31.823 -0.151 0.000 0.979 48 V HN -0.279 7.810 8.190 -0.169 0.000 0.477 49 F N 7.050 126.985 119.950 -0.025 0.000 2.578 49 F HA -0.177 4.289 4.527 -0.102 0.000 0.381 49 F C -0.461 175.269 175.800 -0.118 0.000 1.069 49 F CA 0.183 58.156 58.000 -0.044 0.000 1.231 49 F CB -0.014 39.049 39.000 0.104 0.000 1.086 49 F HN -0.092 7.833 8.300 -0.624 0.000 0.564 50 M N 2.805 122.306 119.600 -0.165 0.000 2.324 50 M HA 0.337 4.978 4.480 -0.029 -0.178 0.288 50 M C -1.812 174.162 176.300 -0.543 0.000 1.097 50 M CA -0.670 54.497 55.300 -0.223 0.000 0.928 50 M CB 4.265 36.792 32.600 -0.122 0.000 1.648 50 M HN 0.435 8.549 8.290 -0.293 0.000 0.460 51 H N 4.055 123.141 119.070 0.027 0.000 2.851 51 H HA 0.719 5.428 4.556 -0.003 -0.155 0.372 51 H C -1.488 173.846 175.328 0.010 0.000 1.158 51 H CA -0.830 55.223 56.048 0.009 0.000 1.159 51 H CB 4.146 33.911 29.762 0.005 0.000 1.757 51 H HN -0.136 8.414 8.280 0.089 -0.217 0.546 52 A N -0.504 122.385 122.820 0.116 0.000 2.612 52 A HA 0.318 4.685 4.320 0.079 0.000 0.293 52 A C -2.862 174.772 177.584 0.083 0.000 1.075 52 A CA -0.450 51.633 52.037 0.076 0.000 0.680 52 A CB 3.572 22.595 19.000 0.039 0.000 1.279 52 A HN 0.716 8.938 8.150 0.120 0.000 0.411 53 K N 1.819 122.267 120.400 0.079 0.000 2.349 53 K HA -0.092 4.433 4.320 0.121 -0.132 0.288 53 K C -0.631 176.033 176.600 0.106 0.000 1.058 53 K CA -0.033 56.312 56.287 0.096 0.000 0.953 53 K CB -0.018 32.526 32.500 0.074 0.000 0.997 53 K HN 0.154 8.445 8.250 0.068 0.000 0.477 54 C N 8.951 128.351 119.300 0.165 0.000 2.648 54 C HA 0.149 4.684 4.460 0.125 0.000 0.415 54 C C -0.450 174.620 174.990 0.132 0.000 1.366 54 C CA -2.043 57.083 59.018 0.179 0.000 1.756 54 C CB -0.296 27.666 27.740 0.371 0.000 2.549 54 C HN 0.511 8.775 8.230 0.235 0.106 0.597 55 P HA -0.169 4.286 4.420 0.057 0.000 0.221 55 P C 0.057 177.382 177.300 0.041 0.000 1.145 55 P CA 2.095 65.235 63.100 0.066 0.000 0.795 55 P CB -0.062 31.679 31.700 0.068 0.000 0.775 56 R N -3.750 116.777 120.500 0.044 0.000 2.087 56 R HA -0.050 4.262 4.340 -0.047 0.000 0.216 56 R C 0.906 177.171 176.300 -0.059 0.000 1.114 56 R CA 1.871 57.947 56.100 -0.041 0.000 1.002 56 R CB 0.502 30.724 30.300 -0.131 0.000 0.903 56 R HN -0.345 7.946 8.270 0.096 0.036 0.445 57 C N -3.174 116.139 119.300 0.022 0.000 2.519 57 C HA 0.249 4.665 4.460 -0.072 0.000 0.281 57 C C 1.261 176.254 174.990 0.005 0.000 1.331 57 C CA 0.959 59.974 59.018 -0.005 0.000 1.725 57 C CB 1.302 29.039 27.740 -0.005 0.000 2.079 57 C HN -0.468 7.848 8.230 0.145 0.000 0.496 58 G N -0.635 108.198 108.800 0.054 0.000 2.217 58 G HA2 -0.272 3.701 3.960 0.021 0.000 0.246 58 G HA3 -0.272 3.720 3.960 0.053 0.000 0.246 58 G C -1.278 173.661 174.900 0.066 0.000 0.990 58 G CA -0.058 45.070 45.100 0.047 0.000 0.627 58 G HN 0.040 8.385 8.290 0.093 0.000 0.522 59 A N -0.187 122.679 122.820 0.078 0.000 2.302 59 A HA 0.160 4.506 4.320 0.044 0.000 0.285 59 A C -0.670 177.066 177.584 0.252 0.000 1.105 59 A CA -0.775 51.308 52.037 0.076 0.000 0.816 59 A CB 1.137 20.031 19.000 -0.177 0.000 1.067 59 A HN -0.394 7.729 8.150 0.068 0.067 0.489 60 E N 1.162 121.474 120.200 0.186 0.000 2.383 60 E HA 0.153 4.785 4.350 0.163 -0.184 0.264 60 E C 0.519 177.279 176.600 0.266 0.000 1.050 60 E CA 0.374 56.884 56.400 0.184 0.000 0.896 60 E CB 1.449 31.211 29.700 0.102 0.000 0.982 60 E HN 0.338 8.769 8.360 0.117 0.000 0.424 61 G N 2.193 111.073 108.800 0.133 0.000 2.600 61 G HA2 0.303 4.116 3.960 -0.245 0.000 0.293 61 G HA3 0.303 4.326 3.960 0.106 0.000 0.293 61 G C -2.841 172.078 174.900 0.032 0.000 1.408 61 G CA -0.179 44.934 45.100 0.021 0.000 0.782 61 G HN 0.315 8.669 8.290 0.107 0.000 0.482 62 S N -0.263 115.427 115.700 -0.017 0.000 2.545 62 S HA 0.497 5.014 4.470 -0.196 -0.165 0.275 62 S C 0.434 174.949 174.600 -0.142 0.000 1.299 62 S CA -1.832 56.303 58.200 -0.108 0.000 1.048 62 S CB 0.970 64.110 63.200 -0.100 0.000 0.938 62 S HN 0.180 8.465 8.310 -0.041 0.000 0.496 63 V N 9.283 129.099 119.914 -0.163 0.000 2.455 63 V HA 0.193 4.400 4.120 -0.105 -0.151 0.273 63 V C -0.531 175.485 176.094 -0.129 0.000 1.045 63 V CA 0.460 62.685 62.300 -0.124 0.000 0.976 63 V CB -1.238 30.521 31.823 -0.106 0.000 0.993 63 V HN 0.253 8.191 8.190 -0.225 0.117 0.475 64 S N 4.004 119.630 115.700 -0.123 0.000 2.794 64 S HA 0.408 4.801 4.470 -0.128 0.000 0.299 64 S C -1.995 172.508 174.600 -0.162 0.000 1.179 64 S CA -2.176 55.946 58.200 -0.131 0.000 0.838 64 S CB 1.910 65.039 63.200 -0.119 0.000 1.206 64 S HN 0.374 8.616 8.310 -0.114 0.000 0.523 65 I N -2.256 118.200 120.570 -0.190 0.000 2.785 65 I HA 0.988 5.155 4.170 -0.301 -0.177 0.302 65 I C -2.117 173.804 176.117 -0.328 0.000 1.069 65 I CA -1.629 59.509 61.300 -0.270 0.000 1.045 65 I CB 3.852 41.703 38.000 -0.249 0.000 1.236 65 I HN -0.088 8.022 8.210 -0.167 0.000 0.429 66 V N 1.796 121.372 119.914 -0.564 0.000 2.823 66 V HA 0.314 4.241 4.120 -0.320 0.000 0.312 66 V C -1.963 173.821 176.094 -0.517 0.000 1.072 66 V CA -1.066 60.894 62.300 -0.567 0.000 0.937 66 V CB 4.630 36.003 31.823 -0.750 0.000 1.013 66 V HN 0.702 8.423 8.190 -0.783 0.000 0.430 67 E N 3.480 123.548 120.200 -0.220 0.000 2.176 67 E HA 0.542 5.053 4.350 -0.078 -0.207 0.267 67 E C 0.030 176.665 176.600 0.058 0.000 0.893 67 E CA -2.221 54.134 56.400 -0.075 0.000 0.761 67 E CB 2.470 32.136 29.700 -0.056 0.000 1.133 67 E HN 0.129 8.396 8.360 -0.155 0.000 0.409 68 T N 5.224 119.890 114.554 0.188 0.000 2.748 68 T HA -0.008 4.474 4.350 0.219 0.000 0.304 68 T C 1.844 176.619 174.700 0.125 0.000 1.041 68 T CA -0.468 61.758 62.100 0.211 0.000 1.033 68 T CB 0.957 69.979 68.868 0.257 0.000 0.995 68 T HN 0.356 8.743 8.240 0.246 0.000 0.536 69 K N 1.177 121.638 120.400 0.101 0.000 2.281 69 K HA -0.284 4.070 4.320 0.057 0.000 0.203 69 K C 0.383 177.025 176.600 0.069 0.000 1.046 69 K CA 2.443 58.771 56.287 0.069 0.000 0.938 69 K CB -0.385 32.149 32.500 0.055 0.000 0.737 69 K HN 0.359 8.672 8.250 0.104 0.000 0.458 70 N N -3.308 115.447 118.700 0.091 0.000 2.336 70 N HA 0.034 4.812 4.740 0.064 0.000 0.189 70 N C 0.020 175.594 175.510 0.106 0.000 1.113 70 N CA -0.385 52.717 53.050 0.086 0.000 0.858 70 N CB 0.307 38.842 38.487 0.079 0.000 0.970 70 N HN -0.541 7.870 8.380 0.114 0.037 0.471 71 G N -2.289 106.582 108.800 0.117 0.000 2.176 71 G HA2 -0.414 3.600 3.960 0.091 0.000 0.232 71 G HA3 -0.414 3.771 3.960 0.069 -0.184 0.232 71 G C -1.144 173.851 174.900 0.158 0.000 0.986 71 G CA -0.029 45.134 45.100 0.105 0.000 0.643 71 G HN -0.294 7.909 8.290 0.117 0.158 0.522 72 Y N 2.902 123.252 120.300 0.084 0.000 2.336 72 Y HA -0.041 4.566 4.550 0.096 0.000 0.335 72 Y C -1.633 174.359 175.900 0.152 0.000 1.046 72 Y CA -0.669 57.502 58.100 0.119 0.000 1.198 72 Y CB 0.923 39.465 38.460 0.137 0.000 1.182 72 Y HN -0.616 7.813 8.280 0.311 0.038 0.502 73 K N 8.735 128.817 120.400 -0.530 0.000 2.248 73 K HA 0.623 5.012 4.320 -0.292 -0.244 0.281 73 K C -0.923 175.361 176.600 -0.527 0.000 1.054 73 K CA -1.117 54.908 56.287 -0.436 0.000 0.903 73 K CB 0.808 33.119 32.500 -0.316 0.000 1.077 73 K HN 0.364 8.255 8.250 -0.598 0.000 0.474 74 Y N -0.650 119.520 120.300 -0.217 0.000 2.587 74 Y HA 0.326 4.928 4.550 0.088 0.000 0.337 74 Y C -2.815 173.062 175.900 -0.038 0.000 1.065 74 Y CA -2.947 55.173 58.100 0.034 0.000 1.126 74 Y CB 1.916 40.561 38.460 0.308 0.000 1.279 74 Y HN 0.285 8.259 8.280 -0.511 0.000 0.489 75 L N 0.245 121.532 121.223 0.108 0.000 2.334 75 L HA 0.616 5.026 4.340 -0.165 -0.169 0.277 75 L C -0.191 176.761 176.870 0.136 0.000 1.075 75 L CA -0.812 54.001 54.840 -0.045 0.000 0.804 75 L CB 1.366 43.301 42.059 -0.205 0.000 1.174 75 L HN 0.013 8.457 8.230 0.356 0.000 0.438 76 V N -3.239 116.683 119.914 0.015 0.000 3.130 76 V HA 0.935 5.307 4.120 0.142 -0.166 0.310 76 V C -1.723 174.355 176.094 -0.026 0.000 1.158 76 V CA -2.572 59.760 62.300 0.053 0.000 1.029 76 V CB 4.435 36.278 31.823 0.033 0.000 1.057 76 V HN 0.779 8.925 8.190 -0.074 0.000 0.436 77 I N 1.207 121.751 120.570 -0.043 0.000 2.355 77 I HA 0.519 4.800 4.170 -0.155 -0.205 0.288 77 I C -0.664 175.269 176.117 -0.307 0.000 0.999 77 I CA -2.266 58.927 61.300 -0.179 0.000 1.163 77 I CB 0.543 38.418 38.000 -0.208 0.000 1.316 77 I HN 0.460 8.682 8.210 0.019 0.000 0.454 78 R N 7.476 127.825 120.500 -0.251 0.000 2.196 78 R HA 0.284 4.639 4.340 -0.188 -0.127 0.340 78 R C -0.496 175.683 176.300 -0.201 0.000 1.043 78 R CA -1.289 54.692 56.100 -0.200 0.000 0.883 78 R CB 0.258 30.497 30.300 -0.101 0.000 1.078 78 R HN 0.576 8.734 8.270 -0.187 0.000 0.462 79 H N 7.102 126.156 119.070 -0.027 0.000 2.580 79 H HA 0.425 4.995 4.556 0.023 0.000 0.322 79 H C -0.752 174.572 175.328 -0.006 0.000 1.082 79 H CA -1.171 54.875 56.048 -0.003 0.000 1.383 79 H CB 0.879 30.637 29.762 -0.006 0.000 1.450 79 H HN 1.064 9.184 8.280 -0.078 0.113 0.505 80 P HA -0.195 4.252 4.420 0.045 0.000 0.223 80 P C -1.027 176.298 177.300 0.043 0.000 1.140 80 P CA 1.860 64.997 63.100 0.061 0.000 0.783 80 P CB -0.158 31.570 31.700 0.047 0.000 0.759 81 D N -5.566 114.865 120.400 0.053 0.000 2.388 81 D HA -0.082 4.570 4.640 0.020 0.000 0.221 81 D C 0.893 177.208 176.300 0.024 0.000 1.133 81 D CA -0.487 53.531 54.000 0.030 0.000 0.831 81 D CB -0.436 40.378 40.800 0.023 0.000 0.962 81 D HN -0.425 7.933 8.370 0.082 0.061 0.502 82 G N 0.362 109.177 108.800 0.026 0.000 2.258 82 G HA2 -0.289 3.674 3.960 0.005 0.000 0.233 82 G HA3 -0.289 3.672 3.960 0.001 0.000 0.233 82 G C -0.147 174.749 174.900 -0.007 0.000 1.006 82 G CA 0.006 45.110 45.100 0.007 0.000 0.620 82 G HN 0.350 8.517 8.290 0.036 0.145 0.511 83 G N 0.831 109.634 108.800 0.005 0.000 2.313 83 G HA2 -0.185 3.746 3.960 -0.049 0.000 0.250 83 G HA3 -0.185 3.727 3.960 -0.080 0.000 0.250 83 G C -1.529 173.293 174.900 -0.130 0.000 1.281 83 G CA 0.469 45.532 45.100 -0.060 0.000 0.917 83 G HN -0.619 7.800 8.290 0.033 -0.109 0.501 84 T N 1.184 115.594 114.554 -0.239 0.000 2.812 84 T HA 0.859 5.311 4.350 -0.222 -0.234 0.282 84 T C -0.814 173.742 174.700 -0.240 0.000 0.990 84 T CA -2.482 59.490 62.100 -0.213 0.000 0.960 84 T CB 2.306 71.126 68.868 -0.079 0.000 0.948 84 T HN -0.311 7.804 8.240 -0.209 0.000 0.438 85 H N 6.333 125.452 119.070 0.081 0.000 2.538 85 H HA 0.260 4.884 4.556 0.114 0.000 0.353 85 H C -0.307 175.090 175.328 0.116 0.000 1.109 85 H CA -1.657 54.458 56.048 0.112 0.000 1.192 85 H CB 3.426 33.281 29.762 0.155 0.000 1.555 85 H HN 0.727 8.879 8.280 -0.042 0.103 0.518 86 T N 5.850 120.570 114.554 0.276 0.000 2.916 86 T HA -0.115 4.561 4.350 0.335 -0.124 0.303 86 T C -0.836 173.994 174.700 0.217 0.000 1.025 86 T CA 1.491 63.744 62.100 0.255 0.000 1.142 86 T CB 0.318 69.277 68.868 0.152 0.000 0.947 86 T HN 0.380 8.781 8.240 0.268 0.000 0.544 87 V N 7.234 127.305 119.914 0.261 0.000 2.406 87 V HA 0.297 4.522 4.120 0.174 0.000 0.272 87 V C -1.724 174.534 176.094 0.274 0.000 1.043 87 V CA -2.763 59.682 62.300 0.241 0.000 0.915 87 V CB 0.326 32.290 31.823 0.236 0.000 0.988 87 V HN 0.685 8.970 8.190 0.331 0.103 0.466 88 P HA 0.106 4.497 4.420 -0.049 0.000 0.269 88 P C 0.081 177.389 177.300 0.013 0.000 1.209 88 P CA -0.183 62.927 63.100 0.017 0.000 0.776 88 P CB 0.847 32.533 31.700 -0.024 0.000 0.876 89 K N 0.027 120.282 120.400 -0.242 0.000 2.283 89 K HA -0.247 3.871 4.320 -0.337 0.000 0.202 89 K C 0.227 176.754 176.600 -0.121 0.000 1.048 89 K CA 2.427 58.513 56.287 -0.335 0.000 0.948 89 K CB -0.189 31.993 32.500 -0.529 0.000 0.742 89 K HN 0.289 8.359 8.250 -0.300 0.000 0.458 90 T N -9.865 104.540 114.554 -0.248 0.000 3.144 90 T HA -0.055 3.960 4.350 -0.559 0.000 0.249 90 T C -0.249 174.420 174.700 -0.051 0.000 1.089 90 T CA -0.544 61.343 62.100 -0.355 0.000 0.989 90 T CB -0.072 68.499 68.868 -0.495 0.000 0.992 90 T HN -0.517 7.553 8.240 -0.231 0.031 0.540 91 D N 2.023 122.448 120.400 0.041 0.000 2.846 91 D HA 0.150 4.836 4.640 0.075 0.000 0.279 91 D C -0.581 175.791 176.300 0.119 0.000 1.222 91 D CA 0.030 54.074 54.000 0.073 0.000 0.769 91 D CB 0.870 41.694 40.800 0.039 0.000 1.299 91 D HN -0.490 7.857 8.370 0.072 0.066 0.537 92 I N -3.637 117.020 120.570 0.145 0.000 3.974 92 I HA 0.357 4.600 4.170 0.122 0.000 0.334 92 I C 0.446 176.615 176.117 0.087 0.000 1.437 92 I CA -0.597 60.782 61.300 0.132 0.000 1.113 92 I CB 0.852 38.950 38.000 0.163 0.000 1.063 92 I HN -0.539 7.765 8.210 0.157 0.000 0.400 93 S N 3.878 119.627 115.700 0.082 0.000 2.370 93 S HA -0.393 4.114 4.470 0.061 0.000 0.226 93 S C 1.529 176.158 174.600 0.048 0.000 1.033 93 S CA 3.945 62.182 58.200 0.062 0.000 1.011 93 S CB -0.962 62.273 63.200 0.058 0.000 0.852 93 S HN -0.091 8.218 8.310 0.087 0.053 0.457 94 A N 1.517 124.367 122.820 0.049 0.000 1.968 94 A HA -0.130 4.214 4.320 0.039 0.000 0.217 94 A C 2.017 179.620 177.584 0.032 0.000 1.169 94 A CA 2.852 54.915 52.037 0.042 0.000 0.638 94 A CB -0.878 18.152 19.000 0.049 0.000 0.812 94 A HN 0.516 8.700 8.150 0.056 0.000 0.446 95 I N -0.906 119.680 120.570 0.027 0.000 2.252 95 I HA -0.358 3.810 4.170 -0.003 0.000 0.245 95 I C 1.923 178.040 176.117 0.000 0.000 1.102 95 I CA 1.908 63.210 61.300 0.003 0.000 1.385 95 I CB -1.119 36.870 38.000 -0.018 0.000 1.064 95 I HN -0.854 7.297 8.210 0.038 0.082 0.414 96 L N -0.298 120.933 121.223 0.014 0.000 2.046 96 L HA -0.549 3.792 4.340 0.002 0.000 0.208 96 L C 2.088 178.966 176.870 0.014 0.000 1.077 96 L CA 3.648 58.496 54.840 0.013 0.000 0.747 96 L CB -0.843 41.233 42.059 0.027 0.000 0.896 96 L HN 0.485 8.731 8.230 0.027 0.000 0.432 97 K N -0.685 119.727 120.400 0.021 0.000 2.032 97 K HA -0.496 3.835 4.320 0.019 0.000 0.209 97 K C 1.994 178.605 176.600 0.019 0.000 1.048 97 K CA 3.779 60.079 56.287 0.021 0.000 0.927 97 K CB -0.230 32.286 32.500 0.026 0.000 0.712 97 K HN 0.159 8.425 8.250 0.026 0.000 0.441 98 E N -0.589 119.623 120.200 0.019 0.000 2.106 98 E HA -0.233 4.135 4.350 0.030 0.000 0.192 98 E C 2.264 178.870 176.600 0.009 0.000 0.984 98 E CA 2.356 58.768 56.400 0.020 0.000 0.806 98 E CB -0.474 29.239 29.700 0.021 0.000 0.750 98 E HN -0.634 7.737 8.360 0.019 0.000 0.458 99 L N -0.851 120.370 121.223 -0.003 0.000 2.079 99 L HA -0.330 4.000 4.340 -0.015 0.000 0.210 99 L C 2.197 179.066 176.870 -0.002 0.000 1.081 99 L CA 3.162 57.996 54.840 -0.010 0.000 0.752 99 L CB -0.360 41.687 42.059 -0.020 0.000 0.896 99 L HN 0.256 8.483 8.230 -0.005 0.000 0.433 100 C N -0.368 118.935 119.300 0.004 0.000 2.413 100 C HA -0.525 3.938 4.460 0.005 0.000 0.276 100 C C 1.761 176.757 174.990 0.010 0.000 1.236 100 C CA 4.773 63.795 59.018 0.007 0.000 1.735 100 C CB -0.817 26.930 27.740 0.010 0.000 2.031 100 C HN 0.266 8.415 8.230 0.006 0.085 0.474 101 E N -0.193 120.015 120.200 0.014 0.000 2.051 101 E HA -0.251 4.106 4.350 0.013 0.000 0.192 101 E C 2.776 179.388 176.600 0.020 0.000 0.991 101 E CA 2.751 59.161 56.400 0.017 0.000 0.799 101 E CB -0.591 29.124 29.700 0.026 0.000 0.748 101 E HN -0.532 7.751 8.360 0.016 0.087 0.449 102 V N 0.161 120.086 119.914 0.018 0.000 2.287 102 V HA -0.429 3.705 4.120 0.023 0.000 0.248 102 V C 2.096 178.196 176.094 0.010 0.000 1.053 102 V CA 4.135 66.443 62.300 0.014 0.000 1.027 102 V CB -0.916 30.907 31.823 -0.001 0.000 0.646 102 V HN 0.316 8.516 8.190 0.017 0.000 0.447 103 K N -0.070 120.333 120.400 0.006 0.000 2.032 103 K HA -0.430 3.890 4.320 -0.002 0.000 0.209 103 K C 2.116 178.727 176.600 0.019 0.000 1.048 103 K CA 3.910 60.200 56.287 0.005 0.000 0.927 103 K CB -0.249 32.252 32.500 0.002 0.000 0.712 103 K HN 0.055 8.236 8.250 0.003 0.071 0.441 104 K N -1.907 118.506 120.400 0.023 0.000 2.063 104 K HA -0.289 4.207 4.320 0.041 -0.151 0.208 104 K C 2.660 179.299 176.600 0.064 0.000 1.048 104 K CA 3.279 59.587 56.287 0.036 0.000 0.928 104 K CB -0.238 32.274 32.500 0.020 0.000 0.713 104 K HN -0.306 7.954 8.250 0.017 0.000 0.442 105 D N 0.394 120.826 120.400 0.052 0.000 2.117 105 D HA -0.217 4.480 4.640 0.095 0.000 0.197 105 D C 2.453 178.821 176.300 0.114 0.000 0.987 105 D CA 3.190 57.240 54.000 0.083 0.000 0.829 105 D CB -0.350 40.484 40.800 0.056 0.000 0.961 105 D HN -0.290 8.024 8.370 0.034 0.077 0.460 106 L N -1.114 120.145 121.223 0.059 0.000 2.109 106 L HA -0.368 3.997 4.340 0.042 0.000 0.207 106 L C 2.167 179.058 176.870 0.034 0.000 1.086 106 L CA 3.084 57.945 54.840 0.036 0.000 0.760 106 L CB -0.319 41.739 42.059 -0.002 0.000 0.910 106 L HN 0.137 8.390 8.230 0.038 0.000 0.437 107 E N -0.063 120.163 120.200 0.043 0.000 2.085 107 E HA -0.449 3.901 4.350 0.000 0.000 0.194 107 E C 2.404 179.035 176.600 0.052 0.000 0.994 107 E CA 3.349 59.770 56.400 0.035 0.000 0.801 107 E CB -0.242 29.482 29.700 0.041 0.000 0.743 107 E HN 0.219 8.605 8.360 0.044 0.000 0.453 108 Y N 0.710 120.999 120.300 -0.019 0.000 2.181 108 Y HA -0.405 4.127 4.550 -0.030 0.000 0.288 108 Y C 1.664 177.546 175.900 -0.031 0.000 1.146 108 Y CA 3.534 61.618 58.100 -0.025 0.000 1.164 108 Y CB 0.058 38.507 38.460 -0.019 0.000 0.982 108 Y HN -0.232 8.188 8.280 0.234 0.000 0.515 109 V N -0.232 119.660 119.914 -0.036 0.000 2.343 109 V HA -0.520 3.460 4.120 -0.233 0.000 0.247 109 V C 1.699 177.767 176.094 -0.044 0.000 1.051 109 V CA 4.928 67.178 62.300 -0.084 0.000 1.036 109 V CB -0.275 31.586 31.823 0.063 0.000 0.654 109 V HN -0.230 8.034 8.190 0.123 0.000 0.451 110 L N -1.950 119.258 121.223 -0.025 0.000 2.141 110 L HA -0.414 3.955 4.340 0.048 0.000 0.209 110 L C 1.868 178.691 176.870 -0.079 0.000 1.094 110 L CA 3.111 57.931 54.840 -0.033 0.000 0.763 110 L CB -0.754 41.250 42.059 -0.092 0.000 0.908 110 L HN 0.085 8.300 8.230 -0.026 0.000 0.437 111 K N -0.029 120.281 120.400 -0.150 0.000 2.097 111 K HA -0.386 3.866 4.320 -0.113 0.000 0.206 111 K C 2.266 178.694 176.600 -0.286 0.000 1.049 111 K CA 3.465 59.643 56.287 -0.181 0.000 0.933 111 K CB -0.342 32.052 32.500 -0.177 0.000 0.717 111 K HN 0.113 8.187 8.250 -0.153 0.084 0.442 112 R N -1.815 118.406 120.500 -0.465 0.000 2.092 112 R HA -0.185 3.716 4.340 -0.731 0.000 0.231 112 R C 2.792 178.706 176.300 -0.644 0.000 1.119 112 R CA 2.044 57.716 56.100 -0.714 0.000 0.970 112 R CB -0.809 28.977 30.300 -0.856 0.000 0.864 112 R HN -0.354 7.523 8.270 -0.512 0.085 0.440 113 Y N 0.215 120.253 120.300 -0.437 0.000 2.165 113 Y HA -0.457 3.929 4.550 -0.273 0.000 0.286 113 Y C 1.907 177.760 175.900 -0.079 0.000 1.155 113 Y CA 4.227 62.157 58.100 -0.285 0.000 1.164 113 Y CB -0.365 37.906 38.460 -0.316 0.000 0.978 113 Y HN 0.044 8.218 8.280 -0.068 0.066 0.513 114 K N -0.056 120.375 120.400 0.051 0.000 2.057 114 K HA -0.392 3.989 4.320 0.102 0.000 0.207 114 K C 2.292 178.924 176.600 0.054 0.000 1.049 114 K CA 3.402 59.721 56.287 0.053 0.000 0.931 114 K CB -0.153 32.344 32.500 -0.005 0.000 0.714 114 K HN 0.067 8.228 8.250 -0.014 0.081 0.440 115 E N -0.440 119.736 120.200 -0.040 0.000 2.051 115 E HA -0.302 4.064 4.350 0.026 0.000 0.192 115 E C 3.033 179.736 176.600 0.171 0.000 0.991 115 E CA 3.180 59.578 56.400 -0.004 0.000 0.799 115 E CB -0.047 29.576 29.700 -0.128 0.000 0.748 115 E HN -0.062 8.214 8.360 -0.140 0.000 0.449 116 Y N -1.786 118.579 120.300 0.108 0.000 2.293 116 Y HA -0.279 4.314 4.550 0.072 0.000 0.291 116 Y C 2.613 178.599 175.900 0.143 0.000 1.137 116 Y CA 0.332 58.517 58.100 0.143 0.000 1.202 116 Y CB -1.046 37.563 38.460 0.249 0.000 0.990 116 Y HN 0.251 8.536 8.280 0.010 0.000 0.537 117 E N 0.449 120.883 120.200 0.391 0.000 2.028 117 E HA -0.205 4.508 4.350 0.104 -0.302 0.190 117 E C 3.265 179.936 176.600 0.118 0.000 0.984 117 E CA 2.650 59.181 56.400 0.219 0.000 0.800 117 E CB 0.118 29.985 29.700 0.278 0.000 0.758 117 E HN 0.035 8.667 8.360 0.453 0.000 0.448 118 E N -1.282 118.986 120.200 0.114 0.000 2.051 118 E HA -0.205 4.179 4.350 0.055 0.000 0.189 118 E C 2.247 178.883 176.600 0.060 0.000 0.979 118 E CA 2.393 58.835 56.400 0.069 0.000 0.803 118 E CB 0.211 29.944 29.700 0.055 0.000 0.761 118 E HN 0.122 8.561 8.360 0.132 0.000 0.451 119 E N -2.317 117.929 120.200 0.078 0.000 2.216 119 E HA 0.022 4.399 4.350 0.046 0.000 0.192 119 E C 1.600 178.240 176.600 0.067 0.000 0.973 119 E CA 0.755 57.195 56.400 0.067 0.000 0.851 119 E CB 0.596 30.339 29.700 0.072 0.000 0.804 119 E HN -0.040 8.269 8.360 0.100 0.111 0.477 120 G N -3.235 105.623 108.800 0.096 0.000 2.838 120 G HA2 0.128 4.193 3.960 0.074 0.000 0.210 120 G HA3 0.128 4.105 3.960 0.028 0.000 0.210 120 G C 0.330 175.226 174.900 -0.007 0.000 1.153 120 G CA -0.502 44.629 45.100 0.051 0.000 0.778 120 G HN -0.425 7.858 8.290 0.143 0.093 0.539 121 G N 1.073 109.873 108.800 -0.001 0.000 2.162 121 G HA2 -0.311 3.624 3.960 -0.041 0.000 0.260 121 G HA3 -0.311 3.679 3.960 -0.020 -0.043 0.260 121 G C -0.494 174.346 174.900 -0.099 0.000 0.976 121 G CA 0.158 45.235 45.100 -0.037 0.000 0.655 121 G HN -0.537 7.772 8.290 0.031 0.000 0.533 122 V N 1.677 121.495 119.914 -0.159 0.000 2.488 122 V HA -0.089 3.838 4.120 -0.322 0.000 0.277 122 V C -0.346 175.485 176.094 -0.439 0.000 1.046 122 V CA 0.356 62.419 62.300 -0.395 0.000 0.986 122 V CB 0.311 31.727 31.823 -0.679 0.000 0.989 122 V HN -0.331 7.768 8.190 -0.090 0.038 0.475 123 K N 8.248 128.442 120.400 -0.343 0.000 2.231 123 K HA 0.122 4.392 4.320 -0.084 0.000 0.255 123 K C -0.907 175.582 176.600 -0.187 0.000 1.108 123 K CA -0.216 55.964 56.287 -0.177 0.000 0.997 123 K CB -1.333 31.115 32.500 -0.087 0.000 1.549 123 K HN 0.366 8.438 8.250 -0.297 0.000 0.419 124 F N 1.035 121.032 119.950 0.079 0.000 2.186 124 F HA -0.193 4.381 4.527 0.078 0.000 0.299 124 F C 1.328 177.168 175.800 0.067 0.000 1.090 124 F CA 2.234 60.291 58.000 0.096 0.000 1.307 124 F CB 0.379 39.493 39.000 0.190 0.000 1.019 124 F HN 0.109 8.465 8.300 0.094 0.000 0.489 125 C N 0.862 120.301 119.300 0.232 0.000 2.135 125 C HA 0.028 4.562 4.460 0.123 0.000 0.345 125 C C -1.000 174.033 174.990 0.071 0.000 1.067 125 C CA -0.625 58.470 59.018 0.129 0.000 1.517 125 C CB -0.124 27.677 27.740 0.102 0.000 1.923 125 C HN -0.094 8.285 8.230 0.247 0.000 0.466 126 A N 6.720 129.571 122.820 0.052 0.000 2.515 126 A HA -0.120 4.206 4.320 0.011 0.000 0.263 126 A C -0.750 176.846 177.584 0.020 0.000 1.096 126 A CA 1.413 53.464 52.037 0.023 0.000 0.769 126 A CB 0.097 19.106 19.000 0.015 0.000 1.040 126 A HN 0.260 8.446 8.150 0.061 0.000 0.505 127 E N 0.000 120.208 120.200 0.014 0.000 2.725 127 E HA 0.000 4.356 4.350 0.010 0.000 0.291 127 E CA 0.000 56.407 56.400 0.012 0.000 0.976 127 E CB 0.000 29.710 29.700 0.016 0.000 0.812 127 E HN 0.000 8.366 8.360 0.009 0.000 0.440