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 1z4h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQHELQPDSL VDLKFIMADT GFGKTFIYDR IKSGDLPKAK VIHGRARWLY DATA SEQUENCE RDHCEFKNKL LSRANG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.519 4.480 0.064 0.000 0.227 1 M C 0.000 176.375 176.300 0.125 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 Q N 1.824 121.694 119.800 0.117 0.000 2.402 2 Q HA 0.077 4.527 4.340 0.182 0.000 0.238 2 Q C -0.319 175.781 176.000 0.167 0.000 1.126 2 Q CA -0.191 55.697 55.803 0.141 0.000 0.904 2 Q CB -0.614 28.177 28.738 0.089 0.000 1.357 2 Q HN 0.057 8.380 8.270 0.088 0.000 0.491 3 H N 4.201 123.321 119.070 0.083 0.000 2.476 3 H HA 0.179 4.734 4.556 -0.003 0.000 0.328 3 H C -1.097 174.241 175.328 0.017 0.000 1.073 3 H CA -0.266 55.787 56.048 0.007 0.000 1.229 3 H CB 1.292 31.010 29.762 -0.074 0.000 1.432 3 H HN 0.036 8.507 8.280 0.318 0.000 0.477 4 E N 5.286 125.263 120.200 -0.373 0.000 2.204 4 E HA 0.196 4.480 4.350 -0.110 0.000 0.276 4 E C -1.121 175.225 176.600 -0.423 0.000 0.974 4 E CA -0.546 55.691 56.400 -0.271 0.000 0.815 4 E CB 1.131 30.729 29.700 -0.170 0.000 1.119 4 E HN 0.397 8.475 8.360 -0.470 0.000 0.393 5 L N -0.559 120.477 121.223 -0.312 0.000 2.303 5 L HA 0.393 4.569 4.340 -0.273 0.000 0.256 5 L C -0.855 175.848 176.870 -0.278 0.000 1.034 5 L CA -1.994 52.668 54.840 -0.296 0.000 0.832 5 L CB 2.219 44.112 42.059 -0.277 0.000 1.403 5 L HN 0.026 8.101 8.230 -0.259 0.000 0.419 6 Q N -0.806 118.882 119.800 -0.187 0.000 2.204 6 Q HA 0.411 4.666 4.340 -0.141 0.000 0.254 6 Q C -1.308 174.651 176.000 -0.068 0.000 0.981 6 Q CA -1.941 53.788 55.803 -0.123 0.000 0.897 6 Q CB -0.026 28.676 28.738 -0.060 0.000 1.273 6 Q HN -0.211 7.971 8.270 -0.147 0.000 0.464 7 P HA -0.271 4.404 4.420 0.425 0.000 0.219 7 P C -1.152 176.256 177.300 0.179 0.000 1.158 7 P CA 2.017 65.237 63.100 0.200 0.000 0.895 7 P CB 0.405 32.189 31.700 0.139 0.000 0.792 8 D N -4.287 116.168 120.400 0.092 0.000 2.443 8 D HA 0.110 4.814 4.640 0.107 0.000 0.221 8 D C -1.421 174.909 176.300 0.050 0.000 1.097 8 D CA -0.461 53.586 54.000 0.078 0.000 0.865 8 D CB 0.410 41.240 40.800 0.051 0.000 1.034 8 D HN -0.174 8.231 8.370 0.060 0.002 0.511 9 S N 4.584 120.324 115.700 0.068 0.000 2.661 9 S HA 0.269 4.753 4.470 0.024 0.000 0.268 9 S C -2.211 172.426 174.600 0.061 0.000 1.162 9 S CA -0.567 57.654 58.200 0.035 0.000 0.817 9 S CB 3.572 66.761 63.200 -0.019 0.000 1.141 9 S HN -0.362 8.015 8.310 0.112 0.000 0.477 10 L N -0.347 120.897 121.223 0.035 0.000 2.265 10 L HA 0.819 5.388 4.340 0.094 -0.172 0.289 10 L C -1.429 175.455 176.870 0.023 0.000 1.033 10 L CA -0.644 54.228 54.840 0.053 0.000 0.814 10 L CB 0.498 42.578 42.059 0.034 0.000 1.203 10 L HN 0.173 8.412 8.230 0.015 0.000 0.423 11 V N 0.729 120.708 119.914 0.108 0.000 3.093 11 V HA 0.423 4.450 4.120 -0.154 0.000 0.320 11 V C -2.237 173.984 176.094 0.212 0.000 1.093 11 V CA -2.807 59.551 62.300 0.097 0.000 1.016 11 V CB 3.731 35.738 31.823 0.306 0.000 1.096 11 V HN 0.773 8.961 8.190 0.194 0.118 0.452 12 D N 1.341 121.875 120.400 0.224 0.000 2.450 12 D HA 0.333 5.129 4.640 0.261 0.000 0.238 12 D C 0.761 177.226 176.300 0.275 0.000 1.020 12 D CA -1.933 52.211 54.000 0.239 0.000 1.010 12 D CB 3.456 44.346 40.800 0.150 0.000 1.342 12 D HN -0.117 8.379 8.370 0.209 0.000 0.530 13 L N 0.116 121.470 121.223 0.217 0.000 2.043 13 L HA -0.389 3.994 4.340 0.071 0.000 0.212 13 L C 1.966 178.922 176.870 0.144 0.000 1.075 13 L CA 3.790 58.721 54.840 0.152 0.000 0.752 13 L CB 0.050 42.215 42.059 0.175 0.000 0.891 13 L HN 0.444 8.807 8.230 0.221 0.000 0.432 14 K N -2.004 118.495 120.400 0.166 0.000 2.063 14 K HA -0.377 4.007 4.320 0.106 0.000 0.208 14 K C 2.398 179.118 176.600 0.200 0.000 1.048 14 K CA 3.221 59.599 56.287 0.151 0.000 0.928 14 K CB -0.539 32.047 32.500 0.144 0.000 0.713 14 K HN -0.537 8.081 8.250 0.166 -0.269 0.442 15 F N 0.766 120.774 119.950 0.098 0.000 2.075 15 F HA -0.320 4.279 4.527 0.121 0.000 0.297 15 F C 1.510 177.405 175.800 0.158 0.000 1.113 15 F CA 2.627 60.709 58.000 0.137 0.000 1.218 15 F CB -0.046 39.060 39.000 0.176 0.000 0.984 15 F HN -0.910 7.530 8.300 0.395 0.097 0.472 16 I N -0.675 120.030 120.570 0.224 0.000 2.151 16 I HA -0.728 3.472 4.170 0.051 0.000 0.243 16 I C 2.171 178.268 176.117 -0.033 0.000 1.080 16 I CA 4.255 65.559 61.300 0.007 0.000 1.339 16 I CB -0.432 37.401 38.000 -0.278 0.000 1.039 16 I HN -0.094 8.311 8.210 0.325 0.000 0.409 17 M N -1.099 118.503 119.600 0.003 0.000 2.213 17 M HA -0.310 4.182 4.480 0.020 0.000 0.263 17 M C 2.909 179.186 176.300 -0.038 0.000 1.062 17 M CA 3.775 59.076 55.300 0.003 0.000 1.105 17 M CB 0.019 32.631 32.600 0.020 0.000 1.385 17 M HN 0.185 8.496 8.290 0.036 0.000 0.417 18 A N -0.627 122.162 122.820 -0.052 0.000 1.898 18 A HA -0.295 3.980 4.320 -0.075 0.000 0.216 18 A C 1.429 178.933 177.584 -0.133 0.000 1.181 18 A CA 2.691 54.671 52.037 -0.095 0.000 0.620 18 A CB -0.737 18.206 19.000 -0.096 0.000 0.819 18 A HN 0.021 8.069 8.150 -0.021 0.090 0.442 19 D N -1.870 118.427 120.400 -0.172 0.000 2.117 19 D HA -0.205 4.353 4.640 -0.136 0.000 0.197 19 D C 1.960 178.262 176.300 0.004 0.000 0.987 19 D CA 2.685 56.620 54.000 -0.108 0.000 0.829 19 D CB 0.432 41.196 40.800 -0.061 0.000 0.961 19 D HN 0.117 8.178 8.370 -0.204 0.186 0.460 20 T N -5.576 109.011 114.554 0.056 0.000 3.046 20 T HA 0.040 4.546 4.350 0.259 0.000 0.242 20 T C 1.673 176.313 174.700 -0.100 0.000 1.018 20 T CA 0.726 62.950 62.100 0.205 0.000 1.131 20 T CB 2.114 71.285 68.868 0.505 0.000 0.904 20 T HN -0.033 8.119 8.240 0.020 0.100 0.459 21 G N 1.605 110.281 108.800 -0.206 0.000 2.141 21 G HA2 -0.327 3.531 3.960 -0.277 0.000 0.242 21 G HA3 -0.327 3.292 3.960 -0.569 0.000 0.242 21 G C -0.861 173.646 174.900 -0.654 0.000 0.982 21 G CA 0.049 44.884 45.100 -0.442 0.000 0.662 21 G HN -0.057 8.060 8.290 -0.089 0.120 0.527 22 F N -0.338 119.505 119.950 -0.178 0.000 2.671 22 F HA 0.311 4.678 4.527 -0.266 0.000 0.373 22 F C -0.471 175.267 175.800 -0.103 0.000 1.122 22 F CA -1.685 56.150 58.000 -0.275 0.000 1.082 22 F CB 2.401 40.933 39.000 -0.779 0.000 1.399 22 F HN -0.490 7.757 8.300 -0.021 0.041 0.509 23 G N -3.245 105.662 108.800 0.178 0.000 2.451 23 G HA2 0.281 4.295 3.960 0.091 0.000 0.303 23 G HA3 0.281 4.309 3.960 0.115 0.000 0.303 23 G C -0.271 174.742 174.900 0.188 0.000 1.166 23 G CA -1.364 43.819 45.100 0.140 0.000 0.884 23 G HN 0.200 8.604 8.290 0.190 0.000 0.514 24 K N 2.297 122.773 120.400 0.127 0.000 2.059 24 K HA -0.439 3.983 4.320 0.171 0.000 0.212 24 K C 1.687 178.382 176.600 0.158 0.000 1.050 24 K CA 4.076 60.452 56.287 0.148 0.000 0.927 24 K CB -0.216 32.341 32.500 0.095 0.000 0.714 24 K HN 0.605 8.910 8.250 0.092 0.000 0.447 25 T N -1.185 113.418 114.554 0.082 0.000 2.665 25 T HA -0.314 4.020 4.350 -0.027 0.000 0.268 25 T C 1.585 176.343 174.700 0.096 0.000 1.035 25 T CA 2.966 65.096 62.100 0.049 0.000 1.151 25 T CB -0.194 68.695 68.868 0.035 0.000 0.862 25 T HN -0.282 7.993 8.240 0.068 0.006 0.438 26 F N 1.549 121.480 119.950 -0.031 0.000 2.134 26 F HA -0.296 4.168 4.527 -0.104 0.000 0.299 26 F C 1.069 176.763 175.800 -0.176 0.000 1.097 26 F CA 3.044 60.980 58.000 -0.107 0.000 1.264 26 F CB -0.079 38.841 39.000 -0.134 0.000 1.001 26 F HN -0.745 7.721 8.300 0.277 0.000 0.479 27 I N -0.382 120.097 120.570 -0.151 0.000 2.076 27 I HA -0.703 2.937 4.170 -0.884 0.000 0.237 27 I C 1.621 177.492 176.117 -0.410 0.000 1.059 27 I CA 4.737 65.749 61.300 -0.481 0.000 1.317 27 I CB -0.521 37.265 38.000 -0.355 0.000 1.037 27 I HN -0.435 7.772 8.210 0.164 0.101 0.398 28 Y N -2.281 117.895 120.300 -0.206 0.000 2.165 28 Y HA -0.524 4.194 4.550 0.281 0.000 0.286 28 Y C 2.618 178.467 175.900 -0.085 0.000 1.155 28 Y CA 3.176 61.294 58.100 0.031 0.000 1.164 28 Y CB -1.074 37.451 38.460 0.109 0.000 0.978 28 Y HN -0.411 8.161 8.280 0.486 0.000 0.513 29 D N -1.415 118.971 120.400 -0.024 0.000 2.084 29 D HA -0.312 4.309 4.640 -0.031 0.000 0.196 29 D C 2.160 178.317 176.300 -0.237 0.000 0.985 29 D CA 3.506 57.442 54.000 -0.107 0.000 0.826 29 D CB 0.303 41.035 40.800 -0.113 0.000 0.978 29 D HN -0.580 7.774 8.370 -0.017 0.006 0.456 30 R N -0.833 119.356 120.500 -0.519 0.000 2.075 30 R HA -0.220 3.887 4.340 -0.388 0.000 0.232 30 R C 2.816 178.864 176.300 -0.420 0.000 1.126 30 R CA 2.837 58.569 56.100 -0.615 0.000 0.963 30 R CB -0.227 29.279 30.300 -1.325 0.000 0.858 30 R HN 0.100 7.859 8.270 -0.668 0.110 0.435 31 I N -0.769 119.499 120.570 -0.503 0.000 2.315 31 I HA -0.391 3.710 4.170 -0.115 0.000 0.248 31 I C 1.527 177.640 176.117 -0.008 0.000 1.117 31 I CA 3.157 64.326 61.300 -0.217 0.000 1.404 31 I CB -0.211 37.698 38.000 -0.151 0.000 1.071 31 I HN 0.529 8.259 8.210 -0.617 0.109 0.419 32 K N -0.669 119.718 120.400 -0.021 0.000 2.063 32 K HA -0.402 3.929 4.320 0.017 0.000 0.208 32 K C 2.892 179.489 176.600 -0.005 0.000 1.048 32 K CA 3.628 59.916 56.287 0.001 0.000 0.928 32 K CB -0.481 32.021 32.500 0.004 0.000 0.713 32 K HN -0.582 7.638 8.250 -0.051 0.000 0.442 33 S N -1.799 113.882 115.700 -0.032 0.000 2.423 33 S HA -0.185 4.278 4.470 -0.010 0.000 0.231 33 S C 2.198 176.807 174.600 0.016 0.000 1.014 33 S CA 2.189 60.379 58.200 -0.018 0.000 0.965 33 S CB -0.469 62.705 63.200 -0.044 0.000 0.785 33 S HN -0.317 7.879 8.310 -0.072 0.071 0.495 34 G N 1.521 110.349 108.800 0.046 0.000 2.552 34 G HA2 -0.218 3.797 3.960 0.092 0.000 0.216 34 G HA3 -0.218 3.840 3.960 0.164 0.000 0.216 34 G C 0.599 175.538 174.900 0.066 0.000 1.240 34 G CA 1.487 46.645 45.100 0.097 0.000 0.796 34 G HN -0.364 7.788 8.290 0.025 0.154 0.568 35 D N -0.820 119.620 120.400 0.067 0.000 2.969 35 D HA 0.033 4.693 4.640 0.032 0.000 0.317 35 D C -1.160 175.161 176.300 0.035 0.000 1.650 35 D CA -0.717 53.310 54.000 0.045 0.000 0.789 35 D CB 1.347 42.176 40.800 0.048 0.000 1.277 35 D HN -0.536 7.885 8.370 0.084 0.000 0.463 36 L N -2.457 118.784 121.223 0.030 0.000 2.728 36 L HA -0.288 4.111 4.340 0.005 -0.056 0.527 36 L C -2.756 174.115 176.870 0.003 0.000 1.002 36 L CA -0.163 54.682 54.840 0.008 0.000 1.273 36 L CB -0.467 41.589 42.059 -0.006 0.000 1.435 36 L HN -0.162 7.992 8.230 0.033 0.096 0.711 37 P HA -0.041 4.722 4.420 0.030 -0.326 0.267 37 P C -0.952 176.254 177.300 -0.157 0.000 1.209 37 P CA -0.031 63.012 63.100 -0.095 0.000 0.763 37 P CB 0.269 31.773 31.700 -0.326 0.000 0.816 38 K N 3.329 123.666 120.400 -0.105 0.000 2.418 38 K HA -0.023 4.239 4.320 -0.096 0.000 0.195 38 K C 0.382 176.879 176.600 -0.172 0.000 1.035 38 K CA -0.517 55.710 56.287 -0.100 0.000 1.003 38 K CB -0.184 32.298 32.500 -0.030 0.000 0.793 38 K HN 0.604 9.428 8.250 -0.033 -0.593 0.494 39 A N 0.240 122.866 122.820 -0.324 0.000 2.632 39 A HA -0.278 3.939 4.320 -0.267 -0.057 0.229 39 A C 0.004 177.377 177.584 -0.351 0.000 1.047 39 A CA 1.279 53.031 52.037 -0.475 0.000 0.754 39 A CB 0.136 18.348 19.000 -1.314 0.000 0.969 39 A HN -0.203 8.021 8.150 -0.330 -0.272 0.509 40 K N 2.441 122.709 120.400 -0.220 0.000 2.229 40 K HA 0.159 4.397 4.320 -0.136 0.000 0.247 40 K C -1.520 175.008 176.600 -0.119 0.000 1.117 40 K CA -1.893 54.313 56.287 -0.134 0.000 1.036 40 K CB -1.882 30.581 32.500 -0.063 0.000 1.654 40 K HN 0.129 8.273 8.250 -0.175 0.000 0.405 41 V N 3.889 123.705 119.914 -0.163 0.000 2.394 41 V HA 0.195 4.297 4.120 -0.031 0.000 0.282 41 V C -1.505 174.573 176.094 -0.027 0.000 1.031 41 V CA -0.634 61.612 62.300 -0.089 0.000 0.881 41 V CB 2.038 33.769 31.823 -0.154 0.000 0.982 41 V HN -0.102 7.922 8.190 -0.219 0.035 0.451 42 I N 8.861 129.451 120.570 0.033 0.000 4.607 42 I HA 0.200 4.373 4.170 0.005 0.000 0.324 42 I C -0.809 175.361 176.117 0.088 0.000 1.279 42 I CA 0.395 61.716 61.300 0.036 0.000 1.286 42 I CB 1.616 39.631 38.000 0.025 0.000 1.265 42 I HN 0.624 8.871 8.210 0.062 0.000 0.446 43 H N 0.073 119.158 119.070 0.025 0.000 2.624 43 H HA 0.257 4.827 4.556 0.023 0.000 0.233 43 H C 0.338 175.698 175.328 0.053 0.000 1.376 43 H CA -0.569 55.499 56.048 0.032 0.000 1.137 43 H CB 0.693 30.471 29.762 0.028 0.000 1.867 43 H HN -0.436 7.955 8.280 0.184 0.000 0.547 44 G N 2.202 111.132 108.800 0.217 0.000 2.412 44 G HA2 -0.350 3.715 3.960 0.174 0.000 0.252 44 G HA3 -0.350 3.696 3.960 0.143 0.000 0.252 44 G C -0.973 174.067 174.900 0.234 0.000 1.038 44 G CA 0.944 46.153 45.100 0.181 0.000 0.628 44 G HN 0.402 8.798 8.290 0.177 0.000 0.531 45 R N -1.304 119.308 120.500 0.187 0.000 2.831 45 R HA 0.287 4.806 4.340 0.298 0.000 0.266 45 R C -1.947 174.437 176.300 0.141 0.000 1.051 45 R CA -1.263 54.960 56.100 0.205 0.000 0.943 45 R CB 2.808 33.207 30.300 0.165 0.000 1.228 45 R HN -0.433 7.776 8.270 0.157 0.155 0.467 46 A N -0.197 122.706 122.820 0.138 0.000 3.406 46 A HA 0.201 4.571 4.320 0.083 0.000 0.114 46 A C -1.522 176.126 177.584 0.105 0.000 1.338 46 A CA 0.867 52.961 52.037 0.094 0.000 1.496 46 A CB 0.911 19.947 19.000 0.061 0.000 1.305 46 A HN 0.432 8.695 8.150 0.188 0.000 0.582 47 R N -1.288 119.266 120.500 0.090 0.000 2.564 47 R HA 0.495 5.040 4.340 0.162 -0.108 0.284 47 R C -2.462 173.918 176.300 0.134 0.000 1.031 47 R CA -0.640 55.531 56.100 0.118 0.000 0.904 47 R CB 3.704 34.043 30.300 0.065 0.000 1.199 47 R HN -0.400 7.897 8.270 0.045 0.000 0.443 48 W N 2.846 124.180 121.300 0.057 0.000 2.551 48 W HA 0.312 4.994 4.660 0.038 0.000 0.330 48 W C -2.453 174.103 176.519 0.061 0.000 1.063 48 W CA -0.553 56.834 57.345 0.070 0.000 1.222 48 W CB 3.617 33.166 29.460 0.148 0.000 1.349 48 W HN 0.991 9.388 8.180 0.361 0.000 0.536 49 L N 5.278 126.669 121.223 0.280 0.000 2.290 49 L HA 0.332 5.045 4.340 0.184 -0.263 0.284 49 L C 1.246 178.301 176.870 0.308 0.000 1.078 49 L CA -0.782 54.198 54.840 0.232 0.000 0.815 49 L CB 0.424 42.547 42.059 0.108 0.000 1.162 49 L HN 0.488 8.727 8.230 0.016 0.000 0.435 50 Y N 6.911 127.225 120.300 0.024 0.000 2.333 50 Y HA -0.338 3.805 4.550 -0.677 0.000 0.290 50 Y C 1.128 177.060 175.900 0.053 0.000 1.144 50 Y CA 4.118 62.120 58.100 -0.162 0.000 1.228 50 Y CB 0.443 38.854 38.460 -0.082 0.000 0.985 50 Y HN 0.041 8.472 8.280 0.252 0.000 0.542 51 R N -1.500 119.119 120.500 0.199 0.000 2.119 51 R HA -0.539 3.897 4.340 0.160 0.000 0.246 51 R C 1.804 178.200 176.300 0.160 0.000 1.146 51 R CA 3.527 59.721 56.100 0.157 0.000 0.962 51 R CB -1.266 29.113 30.300 0.132 0.000 0.863 51 R HN 0.014 8.394 8.270 0.223 0.024 0.442 52 D N -1.206 119.352 120.400 0.264 0.000 2.178 52 D HA -0.194 4.596 4.640 0.251 0.000 0.201 52 D C 2.132 178.689 176.300 0.429 0.000 0.980 52 D CA 3.055 57.272 54.000 0.362 0.000 0.842 52 D CB -0.501 40.644 40.800 0.575 0.000 0.948 52 D HN -0.332 8.204 8.370 0.286 0.005 0.472 53 H N 0.667 119.802 119.070 0.110 0.000 2.326 53 H HA -0.206 4.792 4.556 0.737 0.000 0.301 53 H C 2.361 177.587 175.328 -0.170 0.000 1.081 53 H CA 2.178 58.271 56.048 0.074 0.000 1.334 53 H CB 0.199 29.703 29.762 -0.431 0.000 1.385 53 H HN -0.418 7.954 8.280 0.388 0.141 0.504 54 C N 0.106 119.357 119.300 -0.082 0.000 2.413 54 C HA -0.438 3.947 4.460 -0.126 0.000 0.276 54 C C 1.772 176.728 174.990 -0.057 0.000 1.236 54 C CA 3.586 62.559 59.018 -0.074 0.000 1.735 54 C CB -1.181 26.578 27.740 0.033 0.000 2.031 54 C HN 0.065 8.158 8.230 -0.103 0.075 0.474 55 E N -0.940 119.276 120.200 0.028 0.000 2.072 55 E HA -0.331 4.026 4.350 0.012 0.000 0.190 55 E C 2.405 179.028 176.600 0.039 0.000 0.982 55 E CA 2.588 59.012 56.400 0.039 0.000 0.803 55 E CB -0.099 29.648 29.700 0.079 0.000 0.755 55 E HN -0.033 8.374 8.360 0.079 0.000 0.453 56 F N 0.916 120.855 119.950 -0.017 0.000 2.113 56 F HA -0.270 4.225 4.527 -0.054 0.000 0.297 56 F C 1.228 177.001 175.800 -0.045 0.000 1.103 56 F CA 2.349 60.315 58.000 -0.056 0.000 1.248 56 F CB -0.158 38.775 39.000 -0.112 0.000 0.999 56 F HN -0.124 8.220 8.300 0.252 0.107 0.475 57 K N -0.991 118.687 120.400 -1.202 0.000 2.113 57 K HA -0.515 3.089 4.320 -1.193 0.000 0.208 57 K C 2.446 178.824 176.600 -0.372 0.000 1.047 57 K CA 2.743 58.459 56.287 -0.952 0.000 0.928 57 K CB -1.054 31.035 32.500 -0.686 0.000 0.716 57 K HN 0.609 8.086 8.250 -1.093 0.117 0.446 58 N N -0.946 117.615 118.700 -0.231 0.000 2.061 58 N HA -0.371 4.313 4.740 -0.093 0.000 0.193 58 N C 1.482 176.950 175.510 -0.071 0.000 1.030 58 N CA 3.393 56.379 53.050 -0.106 0.000 0.856 58 N CB -0.268 38.186 38.487 -0.056 0.000 1.023 58 N HN -0.181 7.945 8.380 -0.241 0.109 0.424 59 K N -0.637 119.731 120.400 -0.054 0.000 2.103 59 K HA -0.186 4.128 4.320 -0.010 0.000 0.204 59 K C 2.312 178.907 176.600 -0.008 0.000 1.052 59 K CA 2.717 58.996 56.287 -0.012 0.000 0.945 59 K CB -0.281 32.230 32.500 0.018 0.000 0.722 59 K HN -0.558 7.556 8.250 -0.065 0.097 0.443 60 L N -0.221 120.989 121.223 -0.021 0.000 2.109 60 L HA -0.223 4.139 4.340 0.036 0.000 0.207 60 L C 2.422 179.288 176.870 -0.008 0.000 1.086 60 L CA 2.535 57.381 54.840 0.011 0.000 0.760 60 L CB 0.044 42.136 42.059 0.054 0.000 0.910 60 L HN -0.582 7.608 8.230 -0.067 0.000 0.437 61 L N -1.145 120.049 121.223 -0.049 0.000 2.141 61 L HA -0.222 4.107 4.340 -0.019 0.000 0.209 61 L C 1.807 178.666 176.870 -0.018 0.000 1.094 61 L CA 2.593 57.412 54.840 -0.036 0.000 0.763 61 L CB -0.121 41.901 42.059 -0.061 0.000 0.908 61 L HN 0.575 8.634 8.230 -0.095 0.114 0.437 62 S N -1.372 114.317 115.700 -0.019 0.000 2.371 62 S HA -0.155 4.310 4.470 -0.008 0.000 0.224 62 S C 1.405 176.005 174.600 0.000 0.000 1.029 62 S CA 2.215 60.410 58.200 -0.008 0.000 0.978 62 S CB 0.312 63.507 63.200 -0.008 0.000 0.833 62 S HN -0.406 7.870 8.310 -0.028 0.017 0.466 63 R N -0.926 119.577 120.500 0.005 0.000 2.240 63 R HA -0.033 4.312 4.340 0.009 0.000 0.203 63 R C -0.543 175.766 176.300 0.015 0.000 1.011 63 R CA 0.120 56.227 56.100 0.011 0.000 1.007 63 R CB 0.615 30.925 30.300 0.016 0.000 0.911 63 R HN -0.774 7.417 8.270 0.003 0.081 0.468 64 A N -0.787 122.043 122.820 0.016 0.000 2.237 64 A HA -0.291 4.065 4.320 0.023 -0.023 0.281 64 A C -0.955 176.649 177.584 0.034 0.000 1.414 64 A CA 0.423 52.474 52.037 0.022 0.000 0.733 64 A CB -2.082 16.928 19.000 0.016 0.000 1.168 64 A HN -0.025 7.985 8.150 0.011 0.147 0.347 65 N N 0.856 119.585 118.700 0.048 0.000 2.513 65 N HA -0.103 4.663 4.740 0.044 0.000 0.268 65 N C 0.443 175.998 175.510 0.074 0.000 1.180 65 N CA 0.224 53.309 53.050 0.057 0.000 0.948 65 N CB 0.087 38.611 38.487 0.062 0.000 1.083 65 N HN -0.539 7.872 8.380 0.051 0.000 0.455 66 G N 0.000 108.837 108.800 0.062 0.000 5.446 66 G HA2 0.000 nan 3.960 nan 0.000 0.244 66 G HA3 0.000 4.007 3.960 0.079 0.000 0.244 66 G CA 0.000 45.138 45.100 0.064 0.000 0.502 66 G HN 0.000 8.319 8.290 0.049 0.000 0.925