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 2kw6_1_A DATA FIRST_RESID 51 DATA SEQUENCE MGHHHHHHSH SKYAELLAII EELGKEIRPT YAGSKSAMER LKRGIIHARG DATA SEQUENCE LVRECLAETE RNARS 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 51 M HA 0.000 4.407 4.480 -0.121 0.000 0.227 51 M C 0.000 176.262 176.300 -0.064 0.000 1.140 51 M CA 0.000 55.260 55.300 -0.066 0.000 0.988 51 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 52 G N 6.861 115.598 108.800 -0.105 0.000 2.733 52 G HA2 -0.046 3.924 3.960 0.016 0.000 0.223 52 G HA3 -0.046 3.888 3.960 -0.043 0.000 0.223 52 G C -1.695 173.165 174.900 -0.067 0.000 3.546 52 G CA 0.008 45.081 45.100 -0.046 0.000 0.654 52 G HN 0.331 8.493 8.290 -0.214 0.000 0.432 53 H N 2.944 122.027 119.070 0.022 0.000 3.392 53 H HA 0.051 4.622 4.556 0.025 0.000 0.253 53 H C -0.798 174.568 175.328 0.064 0.000 1.682 53 H CA 0.806 56.873 56.048 0.032 0.000 1.535 53 H CB -1.110 28.667 29.762 0.025 0.000 1.823 53 H HN 0.105 8.519 8.280 0.223 0.000 0.576 54 H N 5.264 124.309 119.070 -0.041 0.000 3.139 54 H HA 0.002 4.439 4.556 -0.200 0.000 0.322 54 H C -1.446 173.730 175.328 -0.254 0.000 1.345 54 H CA -0.259 55.691 56.048 -0.163 0.000 1.637 54 H CB 0.790 30.468 29.762 -0.140 0.000 1.959 54 H HN 0.004 8.276 8.280 0.037 0.030 0.586 55 H N 4.258 123.102 119.070 -0.378 0.000 2.790 55 H HA 0.184 4.550 4.556 -0.317 0.000 0.358 55 H C -0.928 174.108 175.328 -0.487 0.000 1.103 55 H CA -0.259 55.572 56.048 -0.363 0.000 1.426 55 H CB 0.838 30.466 29.762 -0.225 0.000 1.424 55 H HN -0.020 7.996 8.280 -0.439 0.000 0.599 56 H N 0.192 119.214 119.070 -0.080 0.000 2.815 56 H HA -0.014 4.488 4.556 -0.089 0.000 0.350 56 H C -0.099 175.238 175.328 0.014 0.000 1.080 56 H CA -0.252 55.771 56.048 -0.043 0.000 1.433 56 H CB 0.693 30.482 29.762 0.045 0.000 1.432 56 H HN 0.122 8.286 8.280 -0.193 0.000 0.592 57 H N 0.597 119.761 119.070 0.156 0.000 2.732 57 H HA 0.028 4.709 4.556 0.209 0.000 0.351 57 H C 0.654 176.076 175.328 0.156 0.000 1.090 57 H CA 0.373 56.510 56.048 0.147 0.000 1.431 57 H CB 0.717 30.522 29.762 0.072 0.000 1.447 57 H HN 0.012 8.521 8.280 0.382 0.000 0.582 58 H N 4.410 123.583 119.070 0.172 0.000 3.362 58 H HA -0.110 4.498 4.556 0.085 0.000 0.248 58 H C -0.461 174.912 175.328 0.074 0.000 1.276 58 H CA -0.291 55.817 56.048 0.099 0.000 1.520 58 H CB -0.551 29.255 29.762 0.073 0.000 1.624 58 H HN 0.171 8.661 8.280 0.349 0.000 0.502 59 S N 6.238 121.846 115.700 -0.154 0.000 2.661 59 S HA 0.147 4.454 4.470 -0.271 0.000 0.265 59 S C 0.204 174.571 174.600 -0.388 0.000 1.225 59 S CA -1.180 56.842 58.200 -0.298 0.000 0.986 59 S CB 1.567 64.597 63.200 -0.285 0.000 1.008 59 S HN -0.130 8.175 8.310 -0.009 0.000 0.565 60 H N -1.801 117.173 119.070 -0.160 0.000 3.356 60 H HA -0.015 4.448 4.556 -0.155 0.000 0.260 60 H C -1.167 174.153 175.328 -0.013 0.000 1.570 60 H CA -0.508 55.479 56.048 -0.101 0.000 1.547 60 H CB -1.661 28.069 29.762 -0.054 0.000 1.774 60 H HN 0.154 8.020 8.280 -0.690 0.000 0.542 61 S N 2.756 118.504 115.700 0.080 0.000 2.543 61 S HA 0.160 4.734 4.470 0.173 0.000 0.271 61 S C 0.353 175.044 174.600 0.152 0.000 1.148 61 S CA -0.957 57.333 58.200 0.149 0.000 0.914 61 S CB 2.248 65.539 63.200 0.152 0.000 1.096 61 S HN -0.374 7.943 8.310 0.040 0.018 0.471 62 K N 7.844 128.283 120.400 0.065 0.000 2.074 62 K HA -0.284 4.008 4.320 -0.047 0.000 0.209 62 K C 1.811 178.325 176.600 -0.143 0.000 1.048 62 K CA 2.710 58.930 56.287 -0.112 0.000 0.926 62 K CB -0.303 31.995 32.500 -0.338 0.000 0.713 62 K HN 0.625 8.927 8.250 0.087 0.000 0.444 63 Y N -2.522 117.799 120.300 0.035 0.000 2.184 63 Y HA -0.325 4.230 4.550 0.007 0.000 0.290 63 Y C 1.768 177.691 175.900 0.038 0.000 1.129 63 Y CA 3.086 61.199 58.100 0.022 0.000 1.144 63 Y CB -0.618 37.852 38.460 0.017 0.000 0.995 63 Y HN -0.539 7.831 8.280 0.192 0.026 0.513 64 A N -2.147 120.816 122.820 0.239 0.000 1.933 64 A HA -0.389 4.043 4.320 0.186 0.000 0.218 64 A C 1.604 179.299 177.584 0.184 0.000 1.175 64 A CA 2.962 55.134 52.037 0.225 0.000 0.628 64 A CB -0.680 18.473 19.000 0.255 0.000 0.814 64 A HN -0.408 7.903 8.150 0.268 0.000 0.444 65 E N -0.990 119.299 120.200 0.149 0.000 2.076 65 E HA -0.246 3.869 4.350 -0.391 0.000 0.190 65 E C 1.906 178.406 176.600 -0.166 0.000 0.979 65 E CA 2.461 58.781 56.400 -0.133 0.000 0.807 65 E CB 0.194 29.861 29.700 -0.054 0.000 0.761 65 E HN -0.710 7.763 8.360 0.208 0.012 0.454 66 L N 0.210 121.367 121.223 -0.111 0.000 2.046 66 L HA -0.289 3.931 4.340 -0.199 0.000 0.208 66 L C 1.389 178.210 176.870 -0.082 0.000 1.077 66 L CA 3.002 57.763 54.840 -0.131 0.000 0.747 66 L CB -0.380 41.608 42.059 -0.119 0.000 0.896 66 L HN -0.023 7.994 8.230 -0.056 0.180 0.432 67 L N -1.170 120.037 121.223 -0.026 0.000 2.056 67 L HA -0.327 4.007 4.340 -0.011 0.000 0.207 67 L C 1.256 178.093 176.870 -0.055 0.000 1.078 67 L CA 3.009 57.842 54.840 -0.012 0.000 0.749 67 L CB -0.751 41.332 42.059 0.041 0.000 0.901 67 L HN 0.032 8.268 8.230 0.009 0.000 0.433 68 A N -1.502 121.267 122.820 -0.085 0.000 1.972 68 A HA -0.229 4.219 4.320 -0.128 -0.206 0.219 68 A C 2.533 180.038 177.584 -0.132 0.000 1.169 68 A CA 2.623 54.581 52.037 -0.132 0.000 0.635 68 A CB -0.877 18.007 19.000 -0.193 0.000 0.810 68 A HN -0.583 7.447 8.150 -0.072 0.077 0.446 69 I N -1.556 118.931 120.570 -0.139 0.000 2.193 69 I HA -0.492 3.620 4.170 -0.097 0.000 0.240 69 I C 1.789 177.858 176.117 -0.079 0.000 1.084 69 I CA 4.258 65.487 61.300 -0.119 0.000 1.365 69 I CB 0.228 38.120 38.000 -0.179 0.000 1.064 69 I HN -0.316 7.780 8.210 -0.157 0.021 0.410 70 I N -0.998 119.528 120.570 -0.073 0.000 2.394 70 I HA -0.577 3.567 4.170 -0.043 0.000 0.251 70 I C 1.791 177.882 176.117 -0.043 0.000 1.136 70 I CA 3.753 65.024 61.300 -0.049 0.000 1.425 70 I CB -0.436 37.540 38.000 -0.040 0.000 1.079 70 I HN -0.545 7.615 8.210 -0.083 0.000 0.425 71 E N -1.854 118.315 120.200 -0.052 0.000 2.204 71 E HA -0.351 3.975 4.350 -0.040 0.000 0.194 71 E C 1.665 178.233 176.600 -0.054 0.000 0.989 71 E CA 2.649 59.017 56.400 -0.053 0.000 0.824 71 E CB -0.707 28.951 29.700 -0.070 0.000 0.756 71 E HN 0.005 8.329 8.360 -0.060 0.000 0.477 72 E N 0.662 120.827 120.200 -0.058 0.000 2.033 72 E HA -0.222 4.098 4.350 -0.050 0.000 0.189 72 E C 2.507 179.089 176.600 -0.030 0.000 0.979 72 E CA 2.116 58.487 56.400 -0.048 0.000 0.802 72 E CB 0.070 29.740 29.700 -0.050 0.000 0.763 72 E HN -0.824 7.360 8.360 -0.065 0.137 0.449 73 L N -1.976 119.231 121.223 -0.027 0.000 2.189 73 L HA -0.349 3.985 4.340 -0.010 0.000 0.214 73 L C 1.928 178.790 176.870 -0.013 0.000 1.097 73 L CA 2.348 57.179 54.840 -0.016 0.000 0.764 73 L CB -0.416 41.633 42.059 -0.016 0.000 0.900 73 L HN -0.086 8.124 8.230 -0.034 0.000 0.436 74 G N -4.497 104.293 108.800 -0.018 0.000 2.421 74 G HA2 -0.270 3.681 3.960 -0.015 0.000 0.217 74 G HA3 -0.270 3.679 3.960 -0.018 0.000 0.217 74 G C 0.142 175.035 174.900 -0.012 0.000 1.143 74 G CA 1.049 46.139 45.100 -0.016 0.000 0.784 74 G HN -0.591 7.649 8.290 -0.024 0.036 0.541 75 K N 0.789 121.182 120.400 -0.012 0.000 2.057 75 K HA -0.185 4.132 4.320 -0.005 0.000 0.206 75 K C 2.270 178.870 176.600 0.001 0.000 1.050 75 K CA 2.707 58.990 56.287 -0.007 0.000 0.935 75 K CB 0.063 32.556 32.500 -0.012 0.000 0.715 75 K HN -0.521 7.589 8.250 -0.017 0.129 0.439 76 E N -2.222 117.979 120.200 0.002 0.000 2.511 76 E HA -0.118 4.239 4.350 0.013 0.000 0.196 76 E C 1.791 178.405 176.600 0.022 0.000 1.066 76 E CA 0.886 57.293 56.400 0.011 0.000 0.871 76 E CB -0.943 28.761 29.700 0.007 0.000 0.863 76 E HN -0.610 7.749 8.360 -0.003 0.000 0.520 77 I N 0.059 120.640 120.570 0.019 0.000 2.202 77 I HA -0.445 3.748 4.170 0.039 0.000 0.242 77 I C 1.633 177.787 176.117 0.062 0.000 1.091 77 I CA 3.724 65.042 61.300 0.030 0.000 1.368 77 I CB -0.539 37.461 38.000 -0.001 0.000 1.058 77 I HN -0.888 7.257 8.210 0.008 0.070 0.410 78 R N -1.057 119.470 120.500 0.046 0.000 2.082 78 R HA -0.165 4.228 4.340 0.088 0.000 0.234 78 R C -0.241 176.122 176.300 0.105 0.000 1.136 78 R CA 3.964 60.108 56.100 0.073 0.000 0.935 78 R CB -3.112 27.212 30.300 0.041 0.000 0.842 78 R HN -0.527 7.757 8.270 0.024 0.000 0.430 79 P HA -0.060 4.388 4.420 0.047 0.000 0.217 79 P C 1.483 178.814 177.300 0.052 0.000 1.151 79 P CA 2.709 65.839 63.100 0.049 0.000 0.828 79 P CB -0.458 31.259 31.700 0.028 0.000 0.788 80 T N 1.927 116.518 114.554 0.062 0.000 2.684 80 T HA -0.341 4.188 4.350 0.034 -0.158 0.267 80 T C 2.415 177.163 174.700 0.081 0.000 1.036 80 T CA 4.894 67.030 62.100 0.059 0.000 1.148 80 T CB -0.080 68.823 68.868 0.059 0.000 0.863 80 T HN -0.505 7.771 8.240 0.060 0.000 0.436 81 Y N 2.860 123.159 120.300 -0.002 0.000 2.274 81 Y HA -0.321 4.227 4.550 -0.002 0.000 0.290 81 Y C 0.297 176.196 175.900 -0.002 0.000 1.145 81 Y CA 2.344 60.443 58.100 -0.002 0.000 1.203 81 Y CB 0.073 38.532 38.460 -0.002 0.000 0.984 81 Y HN -0.004 8.410 8.280 0.224 0.000 0.533 82 A N -4.039 118.786 122.820 0.007 0.000 2.276 82 A HA 0.068 4.309 4.320 -0.132 0.000 0.212 82 A C 0.118 177.660 177.584 -0.070 0.000 1.230 82 A CA -0.188 51.817 52.037 -0.054 0.000 0.844 82 A CB -0.328 18.687 19.000 0.024 0.000 0.860 82 A HN -0.627 7.450 8.150 0.104 0.135 0.486 83 G N -0.376 108.380 108.800 -0.074 0.000 2.225 83 G HA2 -0.311 3.614 3.960 -0.058 0.000 0.264 83 G HA3 -0.311 3.607 3.960 -0.071 0.000 0.264 83 G C -0.645 174.238 174.900 -0.029 0.000 1.060 83 G CA 0.226 45.291 45.100 -0.059 0.000 0.833 83 G HN -0.370 7.678 8.290 -0.070 0.200 0.498 84 S N 1.161 116.854 115.700 -0.012 0.000 2.422 84 S HA 0.195 4.661 4.470 -0.008 0.000 0.308 84 S C -0.333 174.266 174.600 -0.001 0.000 1.097 84 S CA -0.915 57.282 58.200 -0.004 0.000 1.099 84 S CB 1.270 64.472 63.200 0.004 0.000 0.976 84 S HN -0.399 7.907 8.310 -0.006 0.000 0.471 85 K N 7.112 127.510 120.400 -0.003 0.000 2.296 85 K HA -0.101 4.218 4.320 -0.002 0.000 0.200 85 K C 1.038 177.638 176.600 0.000 0.000 1.048 85 K CA 2.547 58.833 56.287 -0.002 0.000 0.966 85 K CB 0.031 32.528 32.500 -0.005 0.000 0.754 85 K HN 0.699 8.946 8.250 -0.005 0.000 0.466 86 S N -2.060 113.640 115.700 0.001 0.000 2.387 86 S HA -0.118 4.526 4.470 0.000 -0.174 0.226 86 S C 1.632 176.235 174.600 0.004 0.000 1.026 86 S CA 2.534 60.734 58.200 0.001 0.000 0.972 86 S CB -0.303 62.898 63.200 0.001 0.000 0.814 86 S HN -0.024 8.258 8.310 0.000 0.028 0.477 87 A N 2.921 125.745 122.820 0.007 0.000 1.873 87 A HA -0.073 4.392 4.320 0.008 -0.140 0.215 87 A C 2.274 179.866 177.584 0.012 0.000 1.186 87 A CA 2.593 54.636 52.037 0.010 0.000 0.616 87 A CB -0.274 18.736 19.000 0.016 0.000 0.823 87 A HN -0.463 7.690 8.150 0.006 0.000 0.442 88 M N -2.720 116.888 119.600 0.012 0.000 2.213 88 M HA -0.314 4.176 4.480 0.017 0.000 0.263 88 M C 2.182 178.488 176.300 0.009 0.000 1.062 88 M CA 3.467 58.775 55.300 0.013 0.000 1.105 88 M CB -0.461 32.146 32.600 0.012 0.000 1.385 88 M HN -0.589 7.707 8.290 0.011 0.000 0.417 89 E N 0.580 120.784 120.200 0.006 0.000 2.047 89 E HA -0.355 3.997 4.350 0.003 0.000 0.191 89 E C 2.578 179.181 176.600 0.005 0.000 0.987 89 E CA 3.041 59.443 56.400 0.004 0.000 0.799 89 E CB -0.502 29.198 29.700 0.001 0.000 0.752 89 E HN -0.514 7.839 8.360 0.005 0.010 0.449 90 R N -1.125 119.379 120.500 0.005 0.000 2.092 90 R HA -0.266 4.078 4.340 0.006 0.000 0.231 90 R C 2.647 178.953 176.300 0.010 0.000 1.119 90 R CA 2.933 59.036 56.100 0.007 0.000 0.970 90 R CB -0.119 30.183 30.300 0.004 0.000 0.864 90 R HN -0.616 7.581 8.270 0.005 0.076 0.440 91 L N 0.357 121.585 121.223 0.009 0.000 1.994 91 L HA -0.336 4.008 4.340 0.007 0.000 0.208 91 L C 1.109 177.986 176.870 0.012 0.000 1.071 91 L CA 3.427 58.273 54.840 0.010 0.000 0.745 91 L CB -0.202 41.864 42.059 0.013 0.000 0.892 91 L HN 0.280 8.516 8.230 0.009 0.000 0.431 92 K N -1.807 118.600 120.400 0.012 0.000 2.057 92 K HA -0.440 3.887 4.320 0.012 0.000 0.207 92 K C 2.135 178.746 176.600 0.018 0.000 1.049 92 K CA 3.433 59.728 56.287 0.013 0.000 0.931 92 K CB -0.175 32.330 32.500 0.009 0.000 0.714 92 K HN -0.332 7.924 8.250 0.011 0.000 0.440 93 R N -1.423 119.088 120.500 0.018 0.000 2.083 93 R HA -0.281 4.068 4.340 0.015 0.000 0.237 93 R C 2.659 178.995 176.300 0.060 0.000 1.137 93 R CA 2.827 58.941 56.100 0.023 0.000 0.951 93 R CB -0.500 29.806 30.300 0.011 0.000 0.851 93 R HN -0.175 8.103 8.270 0.013 0.000 0.434 94 G N -2.146 106.689 108.800 0.058 0.000 2.403 94 G HA2 -0.182 3.866 3.960 0.146 0.000 0.216 94 G HA3 -0.182 3.800 3.960 0.037 0.000 0.216 94 G C 1.401 176.327 174.900 0.042 0.000 1.154 94 G CA 1.619 46.762 45.100 0.071 0.000 0.784 94 G HN -0.328 7.984 8.290 0.036 0.000 0.538 95 I N 2.809 123.394 120.570 0.025 0.000 2.163 95 I HA -0.559 3.610 4.170 -0.002 0.000 0.243 95 I C 1.810 177.939 176.117 0.021 0.000 1.085 95 I CA 3.867 65.175 61.300 0.012 0.000 1.347 95 I CB 0.058 38.063 38.000 0.008 0.000 1.044 95 I HN -0.453 7.697 8.210 0.024 0.074 0.408 96 I N -1.269 119.323 120.570 0.037 0.000 2.252 96 I HA -0.538 3.649 4.170 0.027 0.000 0.245 96 I C 1.544 177.710 176.117 0.082 0.000 1.102 96 I CA 3.154 64.480 61.300 0.043 0.000 1.385 96 I CB -0.741 37.278 38.000 0.032 0.000 1.064 96 I HN -0.214 8.018 8.210 0.037 0.000 0.414 97 H N 0.921 119.979 119.070 -0.021 0.000 2.387 97 H HA -0.417 4.126 4.556 -0.021 0.000 0.299 97 H C 1.910 177.219 175.328 -0.031 0.000 1.099 97 H CA 3.345 59.379 56.048 -0.025 0.000 1.315 97 H CB 0.661 30.406 29.762 -0.028 0.000 1.380 97 H HN -0.392 7.983 8.280 0.160 0.000 0.513 98 A N -1.174 121.619 122.820 -0.046 0.000 1.898 98 A HA -0.364 3.824 4.320 -0.221 0.000 0.216 98 A C 1.475 179.018 177.584 -0.069 0.000 1.181 98 A CA 3.137 55.102 52.037 -0.120 0.000 0.620 98 A CB -0.684 18.264 19.000 -0.087 0.000 0.819 98 A HN 0.358 8.400 8.150 0.013 0.117 0.442 99 R N -0.666 119.819 120.500 -0.024 0.000 2.120 99 R HA -0.319 4.007 4.340 -0.024 0.000 0.234 99 R C 2.276 178.570 176.300 -0.011 0.000 1.123 99 R CA 2.973 59.065 56.100 -0.015 0.000 0.975 99 R CB -0.127 30.173 30.300 -0.000 0.000 0.866 99 R HN -0.377 7.889 8.270 -0.007 0.000 0.446 100 G N -1.994 106.813 108.800 0.012 0.000 2.422 100 G HA2 -0.245 3.726 3.960 0.017 0.000 0.218 100 G HA3 -0.245 3.754 3.960 0.065 0.000 0.218 100 G C 1.186 176.083 174.900 -0.005 0.000 1.146 100 G CA 1.918 47.033 45.100 0.024 0.000 0.769 100 G HN -0.139 8.060 8.290 0.030 0.108 0.547 101 L N 0.816 122.013 121.223 -0.043 0.000 2.156 101 L HA -0.241 4.056 4.340 -0.073 0.000 0.208 101 L C 1.963 178.764 176.870 -0.115 0.000 1.095 101 L CA 2.099 56.882 54.840 -0.095 0.000 0.770 101 L CB -0.133 41.831 42.059 -0.157 0.000 0.914 101 L HN -0.837 7.266 8.230 -0.051 0.096 0.439 102 V N 0.235 120.095 119.914 -0.089 0.000 2.358 102 V HA -0.546 3.515 4.120 -0.100 0.000 0.246 102 V C 2.245 178.309 176.094 -0.050 0.000 1.047 102 V CA 4.286 66.541 62.300 -0.074 0.000 1.035 102 V CB -0.389 31.406 31.823 -0.048 0.000 0.658 102 V HN -0.120 7.944 8.190 -0.076 0.080 0.452 103 R N -1.938 118.542 120.500 -0.034 0.000 2.115 103 R HA -0.193 4.138 4.340 -0.016 0.000 0.226 103 R C 2.691 178.979 176.300 -0.021 0.000 1.100 103 R CA 1.819 57.907 56.100 -0.020 0.000 0.980 103 R CB -1.065 29.229 30.300 -0.010 0.000 0.875 103 R HN -0.079 8.172 8.270 -0.032 0.000 0.445 104 E N 0.077 120.258 120.200 -0.031 0.000 2.106 104 E HA -0.204 4.137 4.350 -0.015 0.000 0.192 104 E C 2.273 178.851 176.600 -0.038 0.000 0.984 104 E CA 2.768 59.150 56.400 -0.030 0.000 0.806 104 E CB -0.569 29.110 29.700 -0.035 0.000 0.750 104 E HN -0.377 7.962 8.360 -0.036 0.000 0.458 105 C N -0.527 118.732 119.300 -0.068 0.000 2.467 105 C HA -0.198 4.233 4.460 -0.049 0.000 0.279 105 C C 1.597 176.580 174.990 -0.012 0.000 1.347 105 C CA 1.878 60.857 59.018 -0.065 0.000 1.748 105 C CB -1.127 26.525 27.740 -0.148 0.000 1.977 105 C HN -0.198 7.894 8.230 -0.084 0.088 0.501 106 L N 0.019 121.234 121.223 -0.013 0.000 2.068 106 L HA -0.356 3.990 4.340 0.010 0.000 0.204 106 L C 1.661 178.534 176.870 0.005 0.000 1.076 106 L CA 3.066 57.906 54.840 0.001 0.000 0.753 106 L CB -0.263 41.794 42.059 -0.002 0.000 0.910 106 L HN 0.038 8.160 8.230 -0.026 0.093 0.439 107 A N -3.001 119.820 122.820 0.001 0.000 1.978 107 A HA -0.315 4.008 4.320 0.005 0.000 0.220 107 A C 1.860 179.449 177.584 0.010 0.000 1.170 107 A CA 2.844 54.884 52.037 0.005 0.000 0.636 107 A CB -0.827 18.174 19.000 0.002 0.000 0.810 107 A HN -0.248 7.899 8.150 -0.004 0.000 0.448 108 E N -1.928 118.280 120.200 0.013 0.000 2.014 108 E HA -0.100 4.262 4.350 0.019 0.000 0.190 108 E C 2.166 178.782 176.600 0.027 0.000 0.980 108 E CA 2.320 58.733 56.400 0.022 0.000 0.807 108 E CB 0.112 29.830 29.700 0.029 0.000 0.770 108 E HN -0.551 7.789 8.360 0.008 0.025 0.451 109 T N 1.516 116.090 114.554 0.033 0.000 2.995 109 T HA -0.261 4.114 4.350 0.042 0.000 0.269 109 T C 1.471 176.188 174.700 0.027 0.000 1.091 109 T CA 4.091 66.214 62.100 0.039 0.000 1.128 109 T CB -0.066 68.835 68.868 0.056 0.000 0.891 109 T HN -0.140 8.118 8.240 0.031 0.000 0.492 110 E N 0.436 120.648 120.200 0.021 0.000 2.112 110 E HA -0.282 4.078 4.350 0.016 0.000 0.190 110 E C 1.622 178.230 176.600 0.014 0.000 0.979 110 E CA 2.713 59.123 56.400 0.016 0.000 0.814 110 E CB 0.143 29.850 29.700 0.012 0.000 0.762 110 E HN -0.236 8.091 8.360 0.019 0.045 0.460 111 R N -3.364 117.145 120.500 0.014 0.000 2.090 111 R HA -0.212 4.135 4.340 0.010 0.000 0.228 111 R C 2.018 178.326 176.300 0.014 0.000 1.110 111 R CA 1.823 57.930 56.100 0.012 0.000 0.973 111 R CB -0.531 29.776 30.300 0.012 0.000 0.869 111 R HN -0.512 7.767 8.270 0.015 0.000 0.440 112 N N -2.051 116.660 118.700 0.017 0.000 2.515 112 N HA -0.108 4.641 4.740 0.016 0.000 0.185 112 N C -0.317 175.203 175.510 0.016 0.000 1.109 112 N CA 1.564 54.625 53.050 0.018 0.000 0.903 112 N CB 0.841 39.343 38.487 0.025 0.000 0.969 112 N HN -0.485 7.825 8.380 0.020 0.082 0.450 113 A N -0.218 122.611 122.820 0.016 0.000 2.686 113 A HA 0.200 4.527 4.320 0.013 0.000 0.221 113 A C -0.697 176.893 177.584 0.010 0.000 2.249 113 A CA 0.657 52.703 52.037 0.014 0.000 1.005 113 A CB 1.495 20.504 19.000 0.015 0.000 1.391 113 A HN -0.625 7.348 8.150 0.016 0.187 0.536 114 R N -1.077 119.429 120.500 0.010 0.000 2.203 114 R HA -0.057 4.288 4.340 0.008 0.000 0.183 114 R C -1.775 174.530 176.300 0.007 0.000 1.069 114 R CA 0.552 56.656 56.100 0.008 0.000 0.726 114 R CB -0.040 30.264 30.300 0.007 0.000 1.427 114 R HN 0.034 8.311 8.270 0.011 0.000 0.305 115 S N 0.000 115.705 115.700 0.008 0.000 0.000 115 S HA 0.000 4.474 4.470 0.006 0.000 0.000 115 S CA 0.000 58.204 58.200 0.007 0.000 0.000 115 S CB 0.000 63.205 63.200 0.008 0.000 0.000 115 S HN 0.000 8.315 8.310 0.008 0.000 0.000