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 1hks_1_A DATA FIRST_RESID 43 DATA SEQUENCE GSGVPAFLAK LWRLVDDADT NRLICWTKDG QSFVIQNQAQ FAKELLPLNY DATA SEQUENCE KHNNMASFIR QLNMYGFHKI TSIDNGGLRF DRDEIEFSHP FFKRNSPFLL DATA SEQUENCE DQIKRK 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 43 G HA2 0.000 nan 3.960 nan 0.000 0.244 43 G HA3 0.000 3.938 3.960 -0.037 0.000 0.244 43 G C 0.000 174.900 174.900 0.000 0.000 0.946 43 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 44 S N -1.292 114.409 115.700 0.001 0.000 3.445 44 S HA -0.296 4.178 4.470 0.008 0.000 0.319 44 S C -0.189 174.422 174.600 0.020 0.000 1.209 44 S CA 0.551 58.757 58.200 0.010 0.000 0.934 44 S CB -0.285 62.921 63.200 0.010 0.000 0.999 44 S HN 0.612 8.920 8.310 -0.004 0.000 0.582 45 G N -2.982 105.832 108.800 0.023 0.000 4.018 45 G HA2 -0.176 3.802 3.960 0.030 0.000 0.195 45 G HA3 -0.176 3.970 3.960 0.035 -0.165 0.195 45 G C -1.550 173.374 174.900 0.040 0.000 1.019 45 G CA 0.148 45.267 45.100 0.032 0.000 0.871 45 G HN -0.389 7.864 8.290 0.019 0.049 0.339 46 V N 5.487 125.427 119.914 0.044 0.000 2.613 46 V HA -0.176 3.989 4.120 0.075 0.000 0.289 46 V C -1.002 175.133 176.094 0.070 0.000 0.985 46 V CA -0.020 62.318 62.300 0.063 0.000 1.181 46 V CB -0.536 31.320 31.823 0.055 0.000 0.883 46 V HN -0.495 7.716 8.190 0.036 0.000 0.465 47 P HA 0.017 4.484 4.420 0.078 0.000 0.271 47 P C -0.110 177.268 177.300 0.130 0.000 1.244 47 P CA -0.636 62.524 63.100 0.100 0.000 0.793 47 P CB 0.861 32.625 31.700 0.106 0.000 0.984 48 A N -1.935 120.959 122.820 0.123 0.000 2.255 48 A HA -0.173 4.187 4.320 0.067 0.000 0.206 48 A C 0.687 178.355 177.584 0.140 0.000 1.193 48 A CA 1.788 53.882 52.037 0.094 0.000 0.794 48 A CB -0.636 18.393 19.000 0.049 0.000 0.794 48 A HN 0.239 8.458 8.150 0.115 0.000 0.481 49 F N -1.433 118.569 119.950 0.087 0.000 2.138 49 F HA -0.352 4.353 4.527 0.297 0.000 0.283 49 F C 0.724 176.603 175.800 0.131 0.000 1.100 49 F CA 3.146 61.236 58.000 0.151 0.000 1.189 49 F CB 0.490 39.509 39.000 0.032 0.000 1.060 49 F HN -0.403 7.966 8.300 0.315 0.120 0.492 50 L N -1.191 120.313 121.223 0.469 0.000 2.042 50 L HA -0.477 4.109 4.340 0.410 0.000 0.210 50 L C 2.026 179.119 176.870 0.372 0.000 1.076 50 L CA 2.894 57.974 54.840 0.399 0.000 0.749 50 L CB -0.575 41.695 42.059 0.352 0.000 0.893 50 L HN -0.348 8.132 8.230 0.417 0.000 0.432 51 A N -2.623 120.358 122.820 0.267 0.000 1.927 51 A HA -0.438 4.031 4.320 0.248 0.000 0.220 51 A C 1.715 179.440 177.584 0.235 0.000 1.185 51 A CA 3.219 55.387 52.037 0.218 0.000 0.639 51 A CB -1.010 18.050 19.000 0.100 0.000 0.820 51 A HN -0.421 7.867 8.150 0.230 0.000 0.451 52 K N -2.022 118.455 120.400 0.128 0.000 2.057 52 K HA -0.278 4.064 4.320 0.037 0.000 0.207 52 K C 2.113 178.776 176.600 0.105 0.000 1.049 52 K CA 2.989 59.297 56.287 0.036 0.000 0.931 52 K CB -0.386 32.013 32.500 -0.169 0.000 0.714 52 K HN -0.649 7.563 8.250 0.103 0.099 0.440 53 L N -3.455 117.858 121.223 0.150 0.000 2.349 53 L HA -0.308 4.002 4.340 -0.049 0.000 0.220 53 L C 2.188 179.245 176.870 0.311 0.000 1.130 53 L CA 2.130 57.030 54.840 0.101 0.000 0.791 53 L CB -0.941 41.085 42.059 -0.056 0.000 0.918 53 L HN -0.642 7.599 8.230 0.166 0.088 0.444 54 W N 0.332 121.790 121.300 0.264 0.000 2.444 54 W HA -0.325 4.528 4.660 0.323 0.000 0.308 54 W C 1.264 177.884 176.519 0.168 0.000 1.183 54 W CA 4.646 62.139 57.345 0.246 0.000 1.340 54 W CB 0.490 30.054 29.460 0.173 0.000 1.138 54 W HN -0.363 7.947 8.180 0.531 0.189 0.510 55 R N -2.307 118.502 120.500 0.515 0.000 2.062 55 R HA -0.354 4.211 4.340 0.374 0.000 0.226 55 R C 2.865 179.222 176.300 0.095 0.000 1.125 55 R CA 3.015 59.313 56.100 0.330 0.000 0.966 55 R CB 0.042 30.514 30.300 0.286 0.000 0.861 55 R HN -0.822 7.758 8.270 0.517 0.000 0.433 56 L N 0.635 121.884 121.223 0.044 0.000 1.963 56 L HA -0.330 3.985 4.340 -0.042 0.000 0.220 56 L C 1.315 178.142 176.870 -0.072 0.000 1.076 56 L CA 3.679 58.496 54.840 -0.039 0.000 0.772 56 L CB -0.150 41.861 42.059 -0.079 0.000 0.892 56 L HN 0.544 8.722 8.230 0.079 0.100 0.435 57 V N -3.760 116.062 119.914 -0.153 0.000 2.439 57 V HA -0.468 3.501 4.120 -0.251 0.000 0.253 57 V C 1.341 177.343 176.094 -0.153 0.000 1.074 57 V CA 3.890 66.014 62.300 -0.294 0.000 1.076 57 V CB -0.384 31.026 31.823 -0.689 0.000 0.664 57 V HN -0.587 7.517 8.190 -0.145 0.000 0.461 58 D N -1.809 118.556 120.400 -0.058 0.000 2.142 58 D HA -0.102 4.606 4.640 0.114 0.000 0.293 58 D C -0.859 175.459 176.300 0.029 0.000 1.133 58 D CA 0.724 54.741 54.000 0.029 0.000 1.023 58 D CB 0.957 41.735 40.800 -0.036 0.000 1.111 58 D HN -0.484 7.695 8.370 -0.075 0.146 0.424 59 D N -3.065 117.360 120.400 0.042 0.000 9.888 59 D HA -0.239 4.428 4.640 0.045 0.000 0.356 59 D C -1.129 175.190 176.300 0.032 0.000 2.948 59 D CA 1.092 55.114 54.000 0.037 0.000 2.242 59 D CB 0.483 41.295 40.800 0.021 0.000 1.138 59 D HN -0.132 8.270 8.370 0.054 0.000 1.101 60 A N -1.763 121.072 122.820 0.025 0.000 1.970 60 A HA -0.122 4.216 4.320 0.029 0.000 0.204 60 A C 0.653 178.247 177.584 0.016 0.000 1.325 60 A CA 1.701 53.752 52.037 0.023 0.000 0.767 60 A CB 0.628 19.640 19.000 0.021 0.000 0.949 60 A HN 0.140 8.303 8.150 0.022 0.000 0.481 61 D N -2.059 118.346 120.400 0.009 0.000 2.239 61 D HA -0.218 4.424 4.640 0.004 0.000 0.202 61 D C 0.438 176.741 176.300 0.006 0.000 0.993 61 D CA 2.598 56.599 54.000 0.002 0.000 0.874 61 D CB -0.105 40.690 40.800 -0.008 0.000 0.922 61 D HN 0.143 8.518 8.370 0.008 0.000 0.464 62 T N -7.336 107.223 114.554 0.008 0.000 3.287 62 T HA -0.079 4.285 4.350 0.024 0.000 0.253 62 T C -0.433 174.283 174.700 0.027 0.000 0.975 62 T CA -0.963 61.148 62.100 0.018 0.000 0.912 62 T CB -0.860 68.012 68.868 0.007 0.000 1.071 62 T HN -0.138 8.070 8.240 0.007 0.037 0.578 63 N N 1.887 120.603 118.700 0.027 0.000 2.623 63 N HA -0.083 4.681 4.740 0.039 0.000 0.263 63 N C -0.610 174.918 175.510 0.031 0.000 1.218 63 N CA 0.183 53.253 53.050 0.033 0.000 0.949 63 N CB -0.806 37.700 38.487 0.031 0.000 1.270 63 N HN 0.188 8.417 8.380 0.022 0.164 0.507 64 R N -4.989 115.531 120.500 0.033 0.000 2.303 64 R HA 0.051 4.405 4.340 0.023 0.000 0.058 64 R C -0.183 176.139 176.300 0.036 0.000 0.827 64 R CA 1.123 57.240 56.100 0.029 0.000 2.966 64 R CB -0.016 30.299 30.300 0.024 0.000 1.253 64 R HN -0.373 7.817 8.270 0.038 0.103 0.527 65 L N -0.392 120.870 121.223 0.065 0.000 2.240 65 L HA -0.023 4.370 4.340 0.088 0.000 0.211 65 L C -0.996 175.925 176.870 0.085 0.000 1.106 65 L CA 1.733 56.643 54.840 0.117 0.000 0.793 65 L CB 0.934 43.125 42.059 0.219 0.000 0.927 65 L HN -0.100 8.168 8.230 0.063 0.000 0.446 66 I N -4.770 115.841 120.570 0.068 0.000 2.743 66 I HA 0.783 5.177 4.170 -0.016 -0.233 0.292 66 I C -2.061 174.048 176.117 -0.014 0.000 1.343 66 I CA -1.404 59.908 61.300 0.021 0.000 1.038 66 I CB 2.658 40.705 38.000 0.077 0.000 1.311 66 I HN -0.858 7.372 8.210 0.065 0.019 0.426 67 C N 3.380 122.666 119.300 -0.024 0.000 3.314 67 C HA 0.574 4.968 4.460 -0.110 0.000 0.344 67 C C -1.919 173.042 174.990 -0.048 0.000 1.461 67 C CA -3.015 55.979 59.018 -0.039 0.000 1.249 67 C CB 2.518 30.298 27.740 0.066 0.000 1.632 67 C HN -0.163 8.073 8.230 0.011 0.000 0.452 68 W N -0.860 120.507 121.300 0.113 0.000 2.237 68 W HA 0.275 5.269 4.660 0.242 -0.189 0.335 68 W C 0.771 177.355 176.519 0.108 0.000 1.230 68 W CA -0.302 57.128 57.345 0.142 0.000 1.253 68 W CB 1.047 30.552 29.460 0.074 0.000 1.129 68 W HN 0.082 8.465 8.180 0.338 0.000 0.590 69 T N 0.249 115.014 114.554 0.352 0.000 2.794 69 T HA 0.090 4.527 4.350 0.145 0.000 0.296 69 T C 0.677 175.482 174.700 0.175 0.000 0.949 69 T CA -0.084 62.135 62.100 0.197 0.000 1.101 69 T CB 0.871 69.827 68.868 0.146 0.000 0.905 69 T HN -0.228 8.276 8.240 0.440 0.000 0.516 70 K N 5.325 125.796 120.400 0.119 0.000 2.331 70 K HA -0.441 3.918 4.320 0.065 0.000 0.159 70 K C -0.338 176.315 176.600 0.088 0.000 0.830 70 K CA 2.765 59.102 56.287 0.084 0.000 0.383 70 K CB -1.401 31.138 32.500 0.065 0.000 0.742 70 K HN 0.494 8.805 8.250 0.101 0.000 0.782 71 D N 0.416 120.858 120.400 0.070 0.000 2.162 71 D HA 0.002 4.646 4.640 0.007 0.000 0.252 71 D C 0.607 176.923 176.300 0.027 0.000 1.095 71 D CA 1.061 55.077 54.000 0.027 0.000 0.928 71 D CB 0.576 41.380 40.800 0.005 0.000 0.989 71 D HN 0.090 8.502 8.370 0.069 0.000 0.401 72 G N -1.298 107.522 108.800 0.033 0.000 4.973 72 G HA2 0.239 4.329 3.960 0.217 0.000 0.211 72 G HA3 0.239 4.057 3.960 -0.237 0.000 0.211 72 G C -1.148 173.852 174.900 0.167 0.000 0.784 72 G CA 0.082 45.199 45.100 0.027 0.000 0.657 72 G HN -0.255 8.057 8.290 0.038 0.000 0.480 73 Q N -0.223 119.723 119.800 0.245 0.000 2.250 73 Q HA 0.041 4.480 4.340 0.166 0.000 0.200 73 Q C 0.118 176.336 176.000 0.364 0.000 0.941 73 Q CA 1.534 57.473 55.803 0.226 0.000 0.872 73 Q CB 1.401 30.232 28.738 0.156 0.000 0.965 73 Q HN -0.334 8.084 8.270 0.247 0.000 0.480 74 S N -3.880 112.109 115.700 0.480 0.000 4.107 74 S HA 0.135 5.104 4.470 0.831 0.000 0.275 74 S C -2.091 172.836 174.600 0.545 0.000 1.010 74 S CA -0.095 58.436 58.200 0.552 0.000 1.267 74 S CB 1.033 64.370 63.200 0.227 0.000 1.820 74 S HN -0.780 7.815 8.310 0.475 0.000 0.449 75 F N -5.108 114.984 119.950 0.236 0.000 2.741 75 F HA 0.939 5.612 4.527 0.017 -0.135 0.313 75 F C -2.762 173.089 175.800 0.084 0.000 1.153 75 F CA -1.192 56.837 58.000 0.049 0.000 0.931 75 F CB 2.809 41.728 39.000 -0.135 0.000 1.335 75 F HN -0.485 7.528 8.300 -0.479 0.000 0.460 76 V N -1.718 118.299 119.914 0.171 0.000 3.147 76 V HA 0.733 4.980 4.120 -0.041 -0.152 0.306 76 V C -2.558 173.534 176.094 -0.003 0.000 1.209 76 V CA -2.702 59.610 62.300 0.020 0.000 1.023 76 V CB 4.631 36.425 31.823 -0.048 0.000 1.059 76 V HN 0.041 8.353 8.190 0.203 0.000 0.435 77 I N 5.197 125.690 120.570 -0.129 0.000 2.750 77 I HA 0.387 4.618 4.170 -0.233 -0.200 0.279 77 I C -0.162 175.831 176.117 -0.207 0.000 1.206 77 I CA -1.424 59.703 61.300 -0.288 0.000 1.101 77 I CB -0.488 37.069 38.000 -0.739 0.000 1.431 77 I HN -0.414 7.700 8.210 -0.159 0.000 0.551 78 Q N 2.443 122.172 119.800 -0.119 0.000 1.998 78 Q HA -0.395 3.892 4.340 -0.089 0.000 0.209 78 Q C 0.685 176.645 176.000 -0.066 0.000 1.002 78 Q CA 3.083 58.836 55.803 -0.083 0.000 0.858 78 Q CB 0.380 29.086 28.738 -0.053 0.000 0.932 78 Q HN 0.116 8.331 8.270 -0.092 0.000 0.416 79 N N -0.469 118.207 118.700 -0.039 0.000 2.402 79 N HA -0.016 4.727 4.740 0.005 0.000 0.252 79 N C -0.655 174.874 175.510 0.032 0.000 1.118 79 N CA 0.361 53.415 53.050 0.007 0.000 0.945 79 N CB -0.165 38.345 38.487 0.039 0.000 1.147 79 N HN 0.021 8.380 8.380 -0.035 0.000 0.495 80 Q N 2.947 122.765 119.800 0.031 0.000 2.403 80 Q HA -0.069 4.323 4.340 0.087 0.000 0.203 80 Q C 0.226 176.338 176.000 0.186 0.000 0.932 80 Q CA 1.271 57.133 55.803 0.099 0.000 0.945 80 Q CB 0.210 28.980 28.738 0.054 0.000 1.045 80 Q HN 0.472 8.750 8.270 0.014 0.000 0.511 81 A N 1.183 124.080 122.820 0.129 0.000 1.991 81 A HA -0.143 4.235 4.320 0.096 0.000 0.217 81 A C 1.413 179.061 177.584 0.107 0.000 1.487 81 A CA 1.781 53.879 52.037 0.102 0.000 0.603 81 A CB -0.183 18.855 19.000 0.062 0.000 1.112 81 A HN -0.204 7.933 8.150 0.096 0.071 0.492 82 Q N -1.748 118.103 119.800 0.084 0.000 2.376 82 Q HA -0.271 4.085 4.340 0.026 0.000 0.211 82 Q C 0.688 176.727 176.000 0.065 0.000 0.986 82 Q CA 2.495 58.331 55.803 0.055 0.000 0.886 82 Q CB -0.324 28.441 28.738 0.044 0.000 0.927 82 Q HN 0.314 8.628 8.270 0.073 0.000 0.457 83 F N -3.359 116.577 119.950 -0.022 0.000 2.771 83 F HA -0.207 4.288 4.527 -0.054 0.000 0.299 83 F C -0.749 175.016 175.800 -0.059 0.000 1.177 83 F CA 0.969 58.942 58.000 -0.044 0.000 1.450 83 F CB -0.230 38.751 39.000 -0.032 0.000 1.114 83 F HN -0.531 7.862 8.300 0.264 0.065 0.587 84 A N -0.545 122.191 122.820 -0.139 0.000 2.042 84 A HA 0.075 4.177 4.320 -0.365 0.000 0.207 84 A C -0.455 177.046 177.584 -0.139 0.000 1.598 84 A CA 0.910 52.839 52.037 -0.180 0.000 0.818 84 A CB 1.309 20.313 19.000 0.006 0.000 1.169 84 A HN 0.146 8.089 8.150 0.005 0.211 0.548 85 K N -3.001 117.360 120.400 -0.065 0.000 2.790 85 K HA -0.085 4.276 4.320 -0.051 -0.072 0.229 85 K C -0.833 175.723 176.600 -0.073 0.000 1.040 85 K CA 1.008 57.264 56.287 -0.053 0.000 1.211 85 K CB -1.468 31.020 32.500 -0.020 0.000 1.002 85 K HN -0.211 8.021 8.250 -0.030 0.000 0.479 86 E N -1.877 118.251 120.200 -0.119 0.000 2.662 86 E HA 0.037 4.333 4.350 -0.090 0.000 0.187 86 E C -1.133 175.368 176.600 -0.165 0.000 0.924 86 E CA 0.239 56.573 56.400 -0.110 0.000 1.330 86 E CB 1.258 30.917 29.700 -0.070 0.000 1.136 86 E HN -0.479 7.661 8.360 -0.171 0.117 0.569 87 L N -3.530 117.543 121.223 -0.251 0.000 3.122 87 L HA 0.131 4.329 4.340 -0.237 0.000 0.296 87 L C 0.132 176.806 176.870 -0.326 0.000 1.040 87 L CA 1.002 55.655 54.840 -0.311 0.000 1.164 87 L CB 2.141 43.924 42.059 -0.460 0.000 1.990 87 L HN -0.733 7.340 8.230 -0.262 0.000 0.579 88 L N -1.985 119.051 121.223 -0.311 0.000 2.179 88 L HA 0.040 4.300 4.340 -0.133 0.000 0.208 88 L C -1.222 175.505 176.870 -0.238 0.000 1.096 88 L CA 4.451 59.164 54.840 -0.211 0.000 0.779 88 L CB -2.137 39.862 42.059 -0.099 0.000 0.922 88 L HN -0.882 7.151 8.230 -0.328 0.000 0.443 89 P HA -0.152 4.303 4.420 -0.148 -0.124 0.215 89 P C 1.332 178.528 177.300 -0.173 0.000 1.157 89 P CA 2.064 65.072 63.100 -0.152 0.000 0.859 89 P CB -0.345 31.295 31.700 -0.100 0.000 0.786 90 L N -5.186 115.930 121.223 -0.179 0.000 2.747 90 L HA -0.089 4.163 4.340 -0.148 0.000 0.248 90 L C -0.375 176.345 176.870 -0.250 0.000 1.191 90 L CA 0.464 55.199 54.840 -0.176 0.000 1.003 90 L CB -2.131 39.841 42.059 -0.145 0.000 1.235 90 L HN -0.085 8.039 8.230 -0.175 0.000 0.426 91 N N -1.045 117.452 118.700 -0.338 0.000 3.005 91 N HA 0.086 4.543 4.740 -0.471 0.000 0.323 91 N C 0.670 175.792 175.510 -0.646 0.000 0.902 91 N CA 0.857 53.571 53.050 -0.561 0.000 1.500 91 N CB 1.701 39.726 38.487 -0.770 0.000 0.988 91 N HN -0.560 7.422 8.380 -0.304 0.216 1.422 92 Y N 0.006 120.080 120.300 -0.377 0.000 2.490 92 Y HA -0.027 4.380 4.550 -0.238 0.000 0.281 92 Y C 0.874 176.481 175.900 -0.488 0.000 1.174 92 Y CA 0.731 58.562 58.100 -0.447 0.000 1.295 92 Y CB 0.205 38.252 38.460 -0.688 0.000 1.062 92 Y HN -0.010 7.930 8.280 -0.566 0.000 0.522 93 K N -2.654 117.573 120.400 -0.287 0.000 9.188 93 K HA -0.511 3.888 4.320 -0.137 -0.161 0.503 93 K C 0.553 177.069 176.600 -0.140 0.000 0.367 93 K CA 2.349 58.538 56.287 -0.163 0.000 1.958 93 K CB -1.446 31.015 32.500 -0.065 0.000 0.698 93 K HN 0.290 8.286 8.250 -0.305 0.071 1.029 94 H N -1.417 117.699 119.070 0.077 0.000 2.572 94 H HA -0.158 4.422 4.556 0.040 0.000 0.390 94 H C -0.294 175.054 175.328 0.033 0.000 1.911 94 H CA 0.678 56.760 56.048 0.057 0.000 1.451 94 H CB 0.122 29.930 29.762 0.076 0.000 1.568 94 H HN 0.088 8.184 8.280 -0.189 0.071 0.566 95 N N -3.476 115.461 118.700 0.395 0.000 2.028 95 N HA -0.120 4.754 4.740 0.224 0.000 0.230 95 N C -0.870 174.737 175.510 0.161 0.000 1.354 95 N CA -0.210 52.979 53.050 0.232 0.000 0.855 95 N CB 1.481 40.021 38.487 0.088 0.000 1.111 95 N HN 0.155 8.722 8.380 0.311 0.000 0.480 96 N N 1.653 120.410 118.700 0.094 0.000 2.294 96 N HA -0.134 4.624 4.740 0.030 0.000 0.263 96 N C 0.531 176.055 175.510 0.024 0.000 1.281 96 N CA 0.773 53.830 53.050 0.012 0.000 0.846 96 N CB 0.527 38.981 38.487 -0.056 0.000 1.061 96 N HN 0.020 8.465 8.380 0.109 0.000 0.478 97 M N 4.414 124.052 119.600 0.064 0.000 2.095 97 M HA -0.196 4.386 4.480 0.170 0.000 0.257 97 M C 1.401 177.780 176.300 0.132 0.000 1.089 97 M CA 2.972 58.351 55.300 0.133 0.000 1.138 97 M CB -0.382 32.304 32.600 0.144 0.000 1.303 97 M HN 0.192 8.515 8.290 0.056 0.000 0.422 98 A N -1.883 120.985 122.820 0.080 0.000 2.148 98 A HA -0.311 4.051 4.320 0.070 0.000 0.222 98 A C 2.024 179.609 177.584 0.001 0.000 1.161 98 A CA 2.718 54.782 52.037 0.046 0.000 0.662 98 A CB -1.355 17.656 19.000 0.017 0.000 0.799 98 A HN 0.164 8.354 8.150 0.067 0.000 0.466 99 S N -1.738 113.949 115.700 -0.022 0.000 2.371 99 S HA -0.144 4.261 4.470 -0.107 0.000 0.224 99 S C 1.624 176.163 174.600 -0.101 0.000 1.029 99 S CA 2.763 60.900 58.200 -0.104 0.000 0.978 99 S CB -0.143 62.938 63.200 -0.198 0.000 0.833 99 S HN -0.075 8.155 8.310 -0.005 0.076 0.466 100 F N 3.164 123.019 119.950 -0.158 0.000 2.146 100 F HA -0.191 4.416 4.527 -0.132 -0.160 0.298 100 F C 1.452 177.195 175.800 -0.095 0.000 1.096 100 F CA 3.110 61.047 58.000 -0.106 0.000 1.275 100 F CB 0.366 39.360 39.000 -0.011 0.000 1.008 100 F HN 0.014 8.293 8.300 0.136 0.103 0.480 101 I N -1.646 118.894 120.570 -0.049 0.000 2.252 101 I HA -0.548 3.397 4.170 -0.374 0.000 0.245 101 I C 1.425 177.389 176.117 -0.255 0.000 1.102 101 I CA 3.651 64.857 61.300 -0.157 0.000 1.385 101 I CB -0.215 37.858 38.000 0.121 0.000 1.064 101 I HN -0.521 7.798 8.210 0.182 0.000 0.414 102 R N -0.549 119.842 120.500 -0.182 0.000 2.159 102 R HA -0.376 3.869 4.340 -0.159 0.000 0.237 102 R C 1.735 177.835 176.300 -0.332 0.000 1.131 102 R CA 3.070 59.052 56.100 -0.197 0.000 0.982 102 R CB -0.500 29.717 30.300 -0.138 0.000 0.868 102 R HN 0.027 8.112 8.270 -0.112 0.118 0.453 103 Q N -3.097 116.429 119.800 -0.456 0.000 2.187 103 Q HA -0.124 3.846 4.340 -0.616 0.000 0.199 103 Q C 2.748 178.041 176.000 -1.178 0.000 0.957 103 Q CA 2.084 57.456 55.803 -0.718 0.000 0.857 103 Q CB 0.087 28.493 28.738 -0.553 0.000 0.929 103 Q HN -0.559 7.316 8.270 -0.412 0.148 0.453 104 L N 0.918 121.594 121.223 -0.911 0.000 2.131 104 L HA -0.431 3.491 4.340 -0.695 0.000 0.210 104 L C 1.321 177.966 176.870 -0.376 0.000 1.092 104 L CA 2.804 57.197 54.840 -0.745 0.000 0.759 104 L CB -0.706 40.799 42.059 -0.922 0.000 0.903 104 L HN -0.316 7.325 8.230 -0.785 0.118 0.435 105 N N -2.671 115.826 118.700 -0.338 0.000 2.453 105 N HA -0.252 4.448 4.740 -0.067 0.000 0.183 105 N C 1.495 176.870 175.510 -0.225 0.000 1.041 105 N CA 2.483 55.426 53.050 -0.178 0.000 0.900 105 N CB 0.258 38.660 38.487 -0.142 0.000 0.961 105 N HN -0.601 7.535 8.380 -0.382 0.015 0.443 106 M N -1.589 117.753 119.600 -0.430 0.000 2.394 106 M HA -0.175 4.181 4.480 -0.206 0.000 0.266 106 M C 1.357 177.534 176.300 -0.206 0.000 1.098 106 M CA 3.270 58.358 55.300 -0.353 0.000 1.149 106 M CB 0.841 33.164 32.600 -0.461 0.000 1.369 106 M HN -0.175 7.523 8.290 -0.656 0.199 0.450 107 Y N -3.662 116.587 120.300 -0.085 0.000 2.457 107 Y HA 0.002 4.676 4.550 -0.088 -0.177 0.292 107 Y C 0.995 176.832 175.900 -0.106 0.000 1.125 107 Y CA -1.458 56.608 58.100 -0.058 0.000 1.254 107 Y CB 0.357 38.848 38.460 0.051 0.000 1.012 107 Y HN -0.812 6.890 8.280 -0.804 0.096 0.555 108 G N -1.071 107.721 108.800 -0.013 0.000 2.859 108 G HA2 -0.323 3.584 3.960 -0.090 0.000 0.251 108 G HA3 -0.323 3.529 3.960 -0.181 0.000 0.251 108 G C -1.859 172.738 174.900 -0.505 0.000 0.978 108 G CA -0.167 44.827 45.100 -0.176 0.000 1.270 108 G HN -0.529 7.742 8.290 0.013 0.028 0.601 109 F N -0.135 119.683 119.950 -0.219 0.000 2.618 109 F HA 0.346 4.687 4.527 -0.310 0.000 0.332 109 F C -0.561 175.275 175.800 0.060 0.000 1.061 109 F CA -1.418 56.480 58.000 -0.169 0.000 0.974 109 F CB 4.290 43.194 39.000 -0.160 0.000 1.310 109 F HN -0.780 7.572 8.300 0.088 0.000 0.491 110 H N 2.250 121.463 119.070 0.239 0.000 2.750 110 H HA 0.269 4.900 4.556 0.126 0.000 0.261 110 H C -1.102 174.310 175.328 0.140 0.000 1.387 110 H CA -0.388 55.747 56.048 0.146 0.000 1.557 110 H CB 0.970 30.778 29.762 0.078 0.000 1.756 110 H HN 0.291 8.840 8.280 0.449 0.000 0.580 111 K N 4.788 125.122 120.400 -0.110 0.000 2.416 111 K HA 0.095 4.476 4.320 -0.186 -0.173 0.283 111 K C 0.409 176.794 176.600 -0.360 0.000 1.037 111 K CA -0.066 56.063 56.287 -0.262 0.000 0.995 111 K CB 0.462 32.674 32.500 -0.480 0.000 0.938 111 K HN -0.069 8.179 8.250 -0.002 0.000 0.475 112 I N 2.366 122.806 120.570 -0.217 0.000 2.212 112 I HA 0.114 4.172 4.170 -0.187 0.000 0.285 112 I C -1.291 174.745 176.117 -0.135 0.000 1.116 112 I CA -1.559 59.657 61.300 -0.140 0.000 1.644 112 I CB -3.257 34.739 38.000 -0.007 0.000 1.485 112 I HN 0.242 8.358 8.210 -0.158 0.000 0.728 113 T N 2.849 117.298 114.554 -0.176 0.000 2.786 113 T HA 0.202 4.495 4.350 -0.095 0.000 0.316 113 T C -1.347 173.275 174.700 -0.130 0.000 1.503 113 T CA -1.303 60.715 62.100 -0.138 0.000 1.019 113 T CB 2.066 70.834 68.868 -0.167 0.000 1.415 113 T HN -0.427 7.618 8.240 -0.226 0.060 0.496 114 S N 2.256 117.899 115.700 -0.095 0.000 3.349 114 S HA -0.368 4.064 4.470 -0.063 0.000 0.437 114 S C -0.826 173.730 174.600 -0.074 0.000 0.771 114 S CA 1.260 59.413 58.200 -0.078 0.000 1.354 114 S CB -0.395 62.755 63.200 -0.084 0.000 1.126 114 S HN 0.262 8.524 8.310 -0.081 0.000 0.687 115 I N 5.311 125.847 120.570 -0.057 0.000 2.564 115 I HA 0.230 4.374 4.170 -0.042 0.000 0.263 115 I C -1.316 174.782 176.117 -0.033 0.000 1.298 115 I CA 0.592 61.865 61.300 -0.045 0.000 1.157 115 I CB 0.584 38.555 38.000 -0.048 0.000 1.461 115 I HN -0.160 8.018 8.210 -0.053 0.000 0.463 116 D N 3.050 123.433 120.400 -0.029 0.000 2.702 116 D HA -0.403 4.222 4.640 -0.025 0.000 0.233 116 D C -1.574 174.708 176.300 -0.029 0.000 1.164 116 D CA 0.872 54.857 54.000 -0.025 0.000 0.638 116 D CB -0.768 40.021 40.800 -0.018 0.000 1.041 116 D HN 0.309 8.661 8.370 -0.030 0.000 0.422 117 N N -2.164 116.514 118.700 -0.037 0.000 2.591 117 N HA 0.006 4.721 4.740 -0.042 0.000 0.263 117 N C -0.054 175.422 175.510 -0.056 0.000 1.308 117 N CA -0.517 52.506 53.050 -0.045 0.000 0.837 117 N CB 1.667 40.127 38.487 -0.044 0.000 1.548 117 N HN -0.354 7.992 8.380 -0.039 0.011 0.493 118 G N 0.005 108.763 108.800 -0.070 0.000 2.368 118 G HA2 -0.134 3.782 3.960 -0.073 0.000 0.233 118 G HA3 -0.134 3.759 3.960 -0.112 0.000 0.233 118 G C -0.330 174.515 174.900 -0.091 0.000 1.267 118 G CA 0.257 45.304 45.100 -0.088 0.000 0.873 118 G HN 0.245 8.494 8.290 -0.070 0.000 0.539 119 G N 0.290 109.044 108.800 -0.077 0.000 4.818 119 G HA2 0.010 3.935 3.960 -0.057 0.000 0.253 119 G HA3 0.010 3.943 3.960 -0.044 0.000 0.253 119 G C -0.866 174.019 174.900 -0.025 0.000 0.986 119 G CA -0.060 45.008 45.100 -0.052 0.000 0.785 119 G HN -0.036 8.212 8.290 -0.070 0.000 0.325 120 L N -1.517 119.684 121.223 -0.037 0.000 2.428 120 L HA -0.093 4.246 4.340 -0.001 0.000 0.266 120 L C -0.787 176.116 176.870 0.055 0.000 1.269 120 L CA -1.260 53.579 54.840 -0.003 0.000 0.821 120 L CB -0.330 41.719 42.059 -0.017 0.000 1.095 120 L HN -0.632 7.558 8.230 -0.068 0.000 0.559 121 R N -1.116 119.426 120.500 0.070 0.000 2.494 121 R HA -0.236 4.153 4.340 0.081 0.000 0.291 121 R C -0.838 175.611 176.300 0.249 0.000 0.953 121 R CA 1.050 57.215 56.100 0.107 0.000 1.098 121 R CB -0.636 29.709 30.300 0.075 0.000 0.911 121 R HN -0.107 8.190 8.270 0.046 0.000 0.407 122 F N 4.089 124.023 119.950 -0.027 0.000 3.543 122 F HA -0.025 4.490 4.527 -0.020 0.000 0.381 122 F C -1.703 174.079 175.800 -0.030 0.000 1.203 122 F CA -1.526 56.459 58.000 -0.026 0.000 1.397 122 F CB 2.326 41.310 39.000 -0.028 0.000 1.902 122 F HN -0.196 8.193 8.300 0.149 0.000 0.767 123 D N 7.819 128.053 120.400 -0.277 0.000 2.671 123 D HA 0.063 4.729 4.640 -0.123 -0.099 0.228 123 D C -0.609 175.504 176.300 -0.312 0.000 1.102 123 D CA 0.550 54.418 54.000 -0.220 0.000 1.044 123 D CB -0.727 39.969 40.800 -0.174 0.000 1.113 123 D HN 0.395 8.585 8.370 -0.300 0.000 0.480 124 R N -0.243 120.103 120.500 -0.256 0.000 2.540 124 R HA 0.092 4.417 4.340 -0.152 -0.077 0.273 124 R C -0.833 175.471 176.300 0.007 0.000 0.937 124 R CA 0.358 56.354 56.100 -0.173 0.000 1.127 124 R CB 2.038 32.151 30.300 -0.311 0.000 1.745 124 R HN 0.258 8.348 8.270 -0.127 0.103 0.485 125 D N -2.577 117.857 120.400 0.058 0.000 2.620 125 D HA 0.092 4.744 4.640 0.019 0.000 0.260 125 D C -1.021 175.264 176.300 -0.026 0.000 1.367 125 D CA -1.358 52.671 54.000 0.047 0.000 0.805 125 D CB 0.080 40.948 40.800 0.114 0.000 1.096 125 D HN -0.500 7.900 8.370 0.049 0.000 0.488 126 E N -1.770 118.402 120.200 -0.047 0.000 2.760 126 E HA -0.295 4.010 4.350 -0.075 0.000 0.268 126 E C 0.026 176.531 176.600 -0.159 0.000 0.935 126 E CA 0.255 56.602 56.400 -0.088 0.000 0.960 126 E CB -0.561 29.088 29.700 -0.085 0.000 0.931 126 E HN -0.242 8.019 8.360 -0.042 0.073 0.483 127 I N 2.576 123.020 120.570 -0.211 0.000 3.797 127 I HA -0.393 3.537 4.170 -0.400 0.000 0.306 127 I C -0.851 174.964 176.117 -0.503 0.000 1.199 127 I CA 0.885 61.952 61.300 -0.389 0.000 1.769 127 I CB -0.080 37.692 38.000 -0.380 0.000 1.639 127 I HN 0.410 8.520 8.210 -0.166 0.000 0.819 128 E N 8.922 128.864 120.200 -0.430 0.000 2.130 128 E HA 0.101 4.276 4.350 -0.292 0.000 0.284 128 E C -1.488 174.823 176.600 -0.481 0.000 1.018 128 E CA -1.056 55.133 56.400 -0.352 0.000 0.817 128 E CB 0.986 30.579 29.700 -0.178 0.000 1.078 128 E HN -0.708 7.447 8.360 -0.349 -0.005 0.396 129 F N 7.106 126.840 119.950 -0.361 0.000 2.405 129 F HA 0.235 4.660 4.527 -0.170 0.000 0.355 129 F C -1.239 174.410 175.800 -0.251 0.000 1.121 129 F CA -0.748 57.028 58.000 -0.373 0.000 1.112 129 F CB 1.428 39.958 39.000 -0.783 0.000 1.126 129 F HN 0.206 8.260 8.300 -0.410 0.000 0.481 130 S N 2.434 118.261 115.700 0.212 0.000 2.451 130 S HA 0.148 4.724 4.470 0.177 0.000 0.301 130 S C -1.843 172.950 174.600 0.322 0.000 1.116 130 S CA -1.290 57.043 58.200 0.221 0.000 1.093 130 S CB 1.696 65.010 63.200 0.190 0.000 1.017 130 S HN 0.464 8.936 8.310 0.270 0.000 0.482 131 H N 7.999 127.184 119.070 0.192 0.000 3.198 131 H HA 0.367 4.942 4.556 0.031 0.000 0.317 131 H C -2.237 173.200 175.328 0.182 0.000 1.178 131 H CA -2.521 53.592 56.048 0.108 0.000 1.609 131 H CB 1.610 31.356 29.762 -0.027 0.000 1.819 131 H HN 0.397 8.897 8.280 0.365 0.000 0.533 132 P HA 0.025 4.416 4.420 -0.049 0.000 0.274 132 P C -1.524 175.475 177.300 -0.502 0.000 1.370 132 P CA 0.793 63.849 63.100 -0.073 0.000 0.760 132 P CB -0.415 31.234 31.700 -0.084 0.000 1.308 133 F N -2.992 116.772 119.950 -0.311 0.000 2.739 133 F HA 0.060 4.417 4.527 -0.283 0.000 0.366 133 F C -1.907 173.724 175.800 -0.282 0.000 1.279 133 F CA 0.010 57.763 58.000 -0.413 0.000 1.151 133 F CB 1.726 40.406 39.000 -0.534 0.000 1.132 133 F HN -0.803 7.197 8.300 -0.222 0.168 0.511 134 F N -0.473 119.406 119.950 -0.118 0.000 2.481 134 F HA 0.186 4.792 4.527 0.131 0.000 0.386 134 F C -2.265 173.706 175.800 0.285 0.000 1.454 134 F CA -0.798 57.287 58.000 0.142 0.000 1.092 134 F CB 1.088 40.292 39.000 0.340 0.000 1.346 134 F HN -0.676 7.672 8.300 0.080 0.000 0.511 135 K N -0.283 120.125 120.400 0.012 0.000 2.627 135 K HA 0.288 4.730 4.320 0.203 0.000 0.269 135 K C 0.412 176.947 176.600 -0.108 0.000 1.029 135 K CA -0.999 55.303 56.287 0.026 0.000 1.026 135 K CB 1.042 33.525 32.500 -0.029 0.000 1.350 135 K HN -0.378 7.835 8.250 -0.062 0.000 0.506 136 R N -0.861 119.533 120.500 -0.177 0.000 2.033 136 R HA -0.026 4.209 4.340 -0.175 0.000 0.219 136 R C 0.463 176.721 176.300 -0.068 0.000 1.223 136 R CA 1.015 56.993 56.100 -0.204 0.000 0.971 136 R CB 0.476 30.563 30.300 -0.355 0.000 0.855 136 R HN 0.417 8.588 8.270 -0.165 0.000 0.452 137 N N -0.723 117.935 118.700 -0.070 0.000 2.256 137 N HA -0.113 4.629 4.740 0.003 0.000 0.252 137 N C -1.075 174.429 175.510 -0.009 0.000 1.274 137 N CA 0.454 53.493 53.050 -0.017 0.000 0.872 137 N CB 0.472 38.953 38.487 -0.011 0.000 0.982 137 N HN -0.056 8.265 8.380 -0.100 0.000 0.445 138 S N -2.799 112.937 115.700 0.059 0.000 3.477 138 S HA -0.110 4.589 4.470 0.380 0.000 0.426 138 S C -1.398 173.222 174.600 0.033 0.000 0.874 138 S CA 0.284 58.566 58.200 0.138 0.000 1.341 138 S CB -0.617 62.548 63.200 -0.059 0.000 0.917 138 S HN 0.209 8.566 8.310 0.078 0.000 0.607 139 P HA 0.064 4.498 4.420 0.023 0.000 0.261 139 P C -1.469 175.940 177.300 0.181 0.000 1.650 139 P CA 0.393 63.550 63.100 0.095 0.000 0.846 139 P CB -2.046 29.702 31.700 0.080 0.000 1.758 140 F N -5.612 114.360 119.950 0.038 0.000 2.960 140 F HA 0.310 4.865 4.527 0.047 0.000 0.345 140 F C -0.804 175.056 175.800 0.100 0.000 1.147 140 F CA -1.138 56.895 58.000 0.056 0.000 1.099 140 F CB 0.777 39.806 39.000 0.048 0.000 1.219 140 F HN -0.044 7.997 8.300 -0.236 0.118 0.525 141 L N -0.340 120.541 121.223 -0.571 0.000 2.127 141 L HA -0.183 3.993 4.340 -0.273 0.000 0.203 141 L C 1.620 178.486 176.870 -0.008 0.000 1.080 141 L CA 2.338 56.982 54.840 -0.327 0.000 0.768 141 L CB -0.634 41.226 42.059 -0.332 0.000 0.924 141 L HN -0.794 7.125 8.230 -0.518 0.000 0.444 142 L N -3.427 117.812 121.223 0.027 0.000 1.997 142 L HA -0.360 4.105 4.340 0.209 0.000 0.216 142 L C 1.770 178.700 176.870 0.100 0.000 1.074 142 L CA 2.802 57.717 54.840 0.125 0.000 0.763 142 L CB -0.503 41.625 42.059 0.115 0.000 0.890 142 L HN -0.293 7.920 8.230 -0.029 0.000 0.434 143 D N -2.186 118.266 120.400 0.086 0.000 2.885 143 D HA -0.110 4.574 4.640 0.073 0.000 0.234 143 D C -0.611 175.744 176.300 0.092 0.000 1.129 143 D CA 0.991 55.043 54.000 0.087 0.000 0.991 143 D CB -1.412 39.446 40.800 0.097 0.000 1.137 143 D HN 0.036 8.454 8.370 0.080 0.000 0.459 144 Q N -1.411 118.429 119.800 0.065 0.000 2.093 144 Q HA 0.020 4.378 4.340 0.031 0.000 0.188 144 Q C -0.976 175.002 176.000 -0.037 0.000 0.697 144 Q CA 0.764 56.582 55.803 0.024 0.000 0.827 144 Q CB 2.617 31.386 28.738 0.051 0.000 1.250 144 Q HN 0.135 8.365 8.270 0.065 0.079 0.413 145 I N 2.898 123.466 120.570 -0.004 0.000 2.471 145 I HA -0.175 3.975 4.170 -0.034 0.000 0.286 145 I C -0.868 175.255 176.117 0.009 0.000 1.079 145 I CA 1.434 62.743 61.300 0.015 0.000 1.398 145 I CB -0.054 38.024 38.000 0.131 0.000 1.403 145 I HN -0.732 7.502 8.210 0.040 0.000 0.530 146 K N 6.770 127.175 120.400 0.008 0.000 2.507 146 K HA 0.111 4.408 4.320 -0.039 0.000 0.284 146 K C -1.686 174.947 176.600 0.055 0.000 1.038 146 K CA -2.609 53.680 56.287 0.002 0.000 0.903 146 K CB 1.438 33.937 32.500 -0.002 0.000 1.531 146 K HN -0.157 8.098 8.250 0.008 0.000 0.430 147 R N 2.138 122.670 120.500 0.053 0.000 2.605 147 R HA -0.244 4.298 4.340 0.119 -0.131 0.271 147 R C 0.072 176.382 176.300 0.017 0.000 1.418 147 R CA 0.722 56.861 56.100 0.064 0.000 1.102 147 R CB -1.287 29.036 30.300 0.039 0.000 1.131 147 R HN 0.192 8.474 8.270 0.021 0.000 0.554 148 K N 0.000 120.405 120.400 0.008 0.000 2.780 148 K HA 0.000 4.308 4.320 -0.021 0.000 0.191 148 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 148 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 148 K HN 0.000 8.251 8.250 0.023 0.013 0.543