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 3gq1_1_A DATA FIRST_RESID 35 DATA SEQUENCE TQKPSLYRVL ILNDDYTPME FVVYVLERFF NKSREDATRI MLHVHQNGVG DATA SEQUENCE VCGVYTYEVA ETKVAQVIDS ARRHQHPLQC TMEKD 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 35 T HA 0.000 4.353 4.350 0.006 0.000 0.228 35 T C 0.000 174.704 174.700 0.007 0.000 1.109 35 T CA 0.000 62.103 62.100 0.005 0.000 1.349 35 T CB 0.000 68.870 68.868 0.004 0.000 0.612 36 Q N 4.598 124.404 119.800 0.009 0.000 2.324 36 Q HA 0.093 4.440 4.340 0.012 0.000 0.257 36 Q C -0.220 175.787 176.000 0.013 0.000 1.080 36 Q CA -0.165 55.646 55.803 0.012 0.000 0.907 36 Q CB 0.311 29.058 28.738 0.016 0.000 1.274 36 Q HN 0.285 8.561 8.270 0.009 0.000 0.434 37 K N 5.393 125.800 120.400 0.011 0.000 2.168 37 K HA 0.208 4.532 4.320 0.007 0.000 0.258 37 K C -1.531 175.077 176.600 0.015 0.000 1.010 37 K CA -1.517 54.775 56.287 0.009 0.000 0.929 37 K CB -0.250 32.252 32.500 0.004 0.000 0.998 37 K HN 0.130 8.386 8.250 0.011 0.000 0.479 38 P HA 0.022 4.458 4.420 0.028 0.000 0.268 38 P C -1.697 175.614 177.300 0.018 0.000 1.205 38 P CA 0.198 63.308 63.100 0.017 0.000 0.771 38 P CB 0.479 32.181 31.700 0.003 0.000 0.858 39 S N 1.523 117.252 115.700 0.048 0.000 2.359 39 S HA 0.235 4.703 4.470 -0.002 0.000 0.148 39 S C -1.349 173.329 174.600 0.131 0.000 1.610 39 S CA -0.043 58.194 58.200 0.061 0.000 1.274 39 S CB 0.460 63.726 63.200 0.110 0.000 1.380 39 S HN -0.051 8.300 8.310 0.068 0.000 0.380 40 L N 0.238 121.478 121.223 0.028 0.000 2.365 40 L HA 0.211 4.810 4.340 0.290 -0.085 0.267 40 L C -1.308 175.515 176.870 -0.078 0.000 1.033 40 L CA -0.973 53.934 54.840 0.112 0.000 0.802 40 L CB 1.721 43.811 42.059 0.051 0.000 1.267 40 L HN -0.427 7.780 8.230 -0.038 0.000 0.457 41 Y N -1.436 118.918 120.300 0.090 0.000 2.373 41 Y HA 0.429 5.152 4.550 0.078 -0.127 0.336 41 Y C -1.243 174.700 175.900 0.071 0.000 0.979 41 Y CA -1.146 57.007 58.100 0.088 0.000 1.080 41 Y CB 3.297 41.815 38.460 0.097 0.000 1.190 41 Y HN 0.579 9.054 8.280 0.326 0.000 0.446 42 R N 2.008 122.579 120.500 0.118 0.000 2.357 42 R HA 0.618 5.182 4.340 0.060 -0.188 0.296 42 R C -1.174 175.201 176.300 0.125 0.000 1.052 42 R CA -1.526 54.620 56.100 0.076 0.000 0.988 42 R CB 1.597 31.896 30.300 -0.001 0.000 1.025 42 R HN 0.482 8.788 8.270 0.060 0.000 0.469 43 V N 3.869 123.865 119.914 0.137 0.000 2.439 43 V HA 0.413 4.752 4.120 0.118 -0.149 0.282 43 V C -1.335 174.748 176.094 -0.018 0.000 1.039 43 V CA -0.669 61.701 62.300 0.116 0.000 0.913 43 V CB 1.168 33.152 31.823 0.269 0.000 0.983 43 V HN 0.138 8.416 8.190 0.146 0.000 0.460 44 L N 5.809 127.029 121.223 -0.005 0.000 2.342 44 L HA 1.004 5.513 4.340 -0.061 -0.206 0.271 44 L C -0.406 176.452 176.870 -0.022 0.000 1.008 44 L CA -2.091 52.733 54.840 -0.028 0.000 0.818 44 L CB 2.888 44.952 42.059 0.008 0.000 1.296 44 L HN 0.570 8.816 8.230 0.028 0.000 0.427 45 I N -4.544 116.008 120.570 -0.029 0.000 2.603 45 I HA 0.820 5.170 4.170 0.031 -0.162 0.300 45 I C -1.459 174.675 176.117 0.028 0.000 1.017 45 I CA -2.335 58.973 61.300 0.013 0.000 1.098 45 I CB 2.751 40.762 38.000 0.019 0.000 1.279 45 I HN -0.069 8.113 8.210 -0.047 0.000 0.437 46 L N 0.370 121.619 121.223 0.043 0.000 2.325 46 L HA 0.523 5.033 4.340 0.026 -0.154 0.278 46 L C -0.230 176.667 176.870 0.046 0.000 1.023 46 L CA -1.688 53.174 54.840 0.037 0.000 0.811 46 L CB 1.574 43.656 42.059 0.038 0.000 1.249 46 L HN -0.294 7.968 8.230 0.053 0.000 0.431 47 N N 3.221 121.936 118.700 0.025 0.000 2.453 47 N HA -0.150 4.620 4.740 0.049 0.000 0.253 47 N C -1.645 173.883 175.510 0.028 0.000 1.252 47 N CA 1.047 54.112 53.050 0.025 0.000 0.917 47 N CB 1.139 39.612 38.487 -0.023 0.000 1.117 47 N HN -0.050 8.225 8.380 0.009 0.111 0.442 48 D N 0.982 121.405 120.400 0.038 0.000 2.626 48 D HA 0.052 4.686 4.640 -0.011 0.000 0.278 48 D C -1.323 174.941 176.300 -0.060 0.000 1.211 48 D CA -1.078 52.934 54.000 0.020 0.000 0.903 48 D CB 2.603 43.487 40.800 0.141 0.000 1.408 48 D HN -0.227 8.175 8.370 0.053 0.000 0.454 49 D N -2.455 117.783 120.400 -0.269 0.000 2.342 49 D HA 0.099 4.627 4.640 -0.186 0.000 0.221 49 D C -0.921 175.137 176.300 -0.404 0.000 1.101 49 D CA 0.681 54.460 54.000 -0.369 0.000 0.837 49 D CB -0.031 40.470 40.800 -0.497 0.000 0.938 49 D HN 0.345 8.486 8.370 -0.383 0.000 0.508 50 Y N -2.303 118.021 120.300 0.039 0.000 2.664 50 Y HA 0.194 4.766 4.550 0.036 0.000 0.278 50 Y C 0.592 176.499 175.900 0.011 0.000 1.130 50 Y CA 0.478 58.600 58.100 0.037 0.000 1.260 50 Y CB 1.534 40.023 38.460 0.049 0.000 1.369 50 Y HN -0.067 8.517 8.280 0.012 -0.296 0.499 51 T N 4.849 119.497 114.554 0.156 0.000 2.870 51 T HA 0.064 4.292 4.350 -0.202 0.000 0.300 51 T C -2.045 172.618 174.700 -0.061 0.000 0.989 51 T CA 0.136 62.214 62.100 -0.037 0.000 1.139 51 T CB 0.017 68.918 68.868 0.056 0.000 0.920 51 T HN -0.295 8.442 8.240 0.186 -0.385 0.537 52 P HA 0.142 4.553 4.420 -0.015 0.000 0.271 52 P C 0.400 177.714 177.300 0.022 0.000 1.216 52 P CA -0.595 62.479 63.100 -0.045 0.000 0.776 52 P CB 0.817 32.493 31.700 -0.041 0.000 0.881 53 M N 3.850 123.457 119.600 0.012 0.000 2.106 53 M HA -0.531 3.958 4.480 0.015 0.000 0.259 53 M C 1.542 177.867 176.300 0.042 0.000 1.068 53 M CA 5.012 60.316 55.300 0.008 0.000 1.100 53 M CB -0.354 32.215 32.600 -0.052 0.000 1.351 53 M HN 0.410 8.697 8.290 -0.005 0.000 0.404 54 E N -2.720 117.514 120.200 0.056 0.000 2.153 54 E HA -0.244 4.141 4.350 0.058 0.000 0.194 54 E C 2.418 179.098 176.600 0.134 0.000 0.988 54 E CA 2.749 59.197 56.400 0.079 0.000 0.811 54 E CB -0.973 28.771 29.700 0.074 0.000 0.746 54 E HN 0.397 8.777 8.360 0.047 0.008 0.466 55 F N 1.271 121.225 119.950 0.007 0.000 2.206 55 F HA -0.221 4.368 4.527 0.103 0.000 0.298 55 F C 1.273 177.157 175.800 0.139 0.000 1.090 55 F CA 3.131 61.163 58.000 0.053 0.000 1.323 55 F CB 0.318 39.262 39.000 -0.094 0.000 1.028 55 F HN -0.708 7.622 8.300 0.228 0.107 0.492 56 V N -0.132 119.835 119.914 0.089 0.000 2.343 56 V HA -0.632 3.486 4.120 -0.003 0.000 0.247 56 V C 1.678 177.762 176.094 -0.016 0.000 1.051 56 V CA 4.894 67.209 62.300 0.026 0.000 1.036 56 V CB -0.205 31.665 31.823 0.079 0.000 0.654 56 V HN -0.643 7.642 8.190 0.157 0.000 0.451 57 V N 0.035 119.956 119.914 0.012 0.000 2.332 57 V HA -0.573 3.552 4.120 0.007 0.000 0.248 57 V C 1.529 177.618 176.094 -0.008 0.000 1.055 57 V CA 4.544 66.851 62.300 0.011 0.000 1.038 57 V CB -0.229 31.610 31.823 0.027 0.000 0.651 57 V HN -0.511 7.698 8.190 0.032 0.000 0.450 58 Y N 0.969 121.180 120.300 -0.148 0.000 2.097 58 Y HA -0.357 4.108 4.550 -0.141 0.000 0.282 58 Y C 1.959 177.729 175.900 -0.217 0.000 1.152 58 Y CA 3.085 61.063 58.100 -0.203 0.000 1.136 58 Y CB -0.231 38.067 38.460 -0.270 0.000 0.975 58 Y HN -0.444 7.889 8.280 0.088 0.000 0.498 59 V N -0.894 118.757 119.914 -0.439 0.000 2.282 59 V HA -0.651 3.319 4.120 -0.250 0.000 0.249 59 V C 1.975 178.086 176.094 0.029 0.000 1.057 59 V CA 4.688 66.857 62.300 -0.218 0.000 1.032 59 V CB -0.228 31.551 31.823 -0.073 0.000 0.645 59 V HN -0.129 7.837 8.190 -0.372 0.000 0.447 60 L N -1.912 119.344 121.223 0.054 0.000 2.056 60 L HA -0.418 4.193 4.340 0.452 0.000 0.207 60 L C 2.322 179.241 176.870 0.082 0.000 1.078 60 L CA 3.219 58.170 54.840 0.185 0.000 0.749 60 L CB -0.432 41.670 42.059 0.071 0.000 0.901 60 L HN -0.497 7.727 8.230 -0.010 0.000 0.433 61 E N -0.543 119.613 120.200 -0.075 0.000 2.047 61 E HA -0.300 4.226 4.350 -0.058 -0.211 0.191 61 E C 2.477 178.934 176.600 -0.238 0.000 0.987 61 E CA 2.860 59.189 56.400 -0.119 0.000 0.799 61 E CB -0.075 29.554 29.700 -0.120 0.000 0.752 61 E HN -0.310 7.988 8.360 -0.105 0.000 0.449 62 R N -1.364 118.838 120.500 -0.495 0.000 2.055 62 R HA -0.134 3.867 4.340 -0.566 0.000 0.226 62 R C 2.146 177.975 176.300 -0.785 0.000 1.135 62 R CA 2.192 57.827 56.100 -0.774 0.000 0.959 62 R CB -0.039 29.442 30.300 -1.366 0.000 0.854 62 R HN -0.239 7.681 8.270 -0.583 0.000 0.431 63 F N -6.065 113.630 119.950 -0.425 0.000 2.754 63 F HA -0.017 4.195 4.527 -0.525 0.000 0.297 63 F C -0.272 174.997 175.800 -0.885 0.000 1.122 63 F CA 1.991 59.594 58.000 -0.661 0.000 1.400 63 F CB 1.126 39.632 39.000 -0.824 0.000 1.117 63 F HN -0.275 7.752 8.300 -0.454 0.000 0.587 64 F N -4.068 115.908 119.950 0.043 0.000 2.772 64 F HA 0.472 5.086 4.527 0.146 0.000 0.316 64 F C -1.169 174.655 175.800 0.041 0.000 1.114 64 F CA -1.241 56.812 58.000 0.089 0.000 1.191 64 F CB 0.963 40.029 39.000 0.111 0.000 1.065 64 F HN -0.832 7.476 8.300 0.013 0.000 0.534 65 N N -3.345 115.393 118.700 0.063 0.000 2.725 65 N HA -0.429 4.408 4.740 -0.032 -0.116 0.249 65 N C -1.082 174.454 175.510 0.043 0.000 1.103 65 N CA 1.269 54.333 53.050 0.022 0.000 0.707 65 N CB -1.175 37.331 38.487 0.031 0.000 1.043 65 N HN -0.475 7.889 8.380 -0.026 0.000 0.553 66 K N -2.268 118.166 120.400 0.055 0.000 2.218 66 K HA 0.204 4.547 4.320 0.038 0.000 0.276 66 K C 0.347 176.952 176.600 0.007 0.000 1.022 66 K CA -1.562 54.748 56.287 0.038 0.000 0.946 66 K CB 0.663 33.191 32.500 0.046 0.000 1.000 66 K HN -0.787 7.487 8.250 0.069 0.018 0.468 67 S N 3.406 119.108 115.700 0.004 0.000 2.589 67 S HA 0.034 4.501 4.470 -0.006 0.000 0.265 67 S C 0.842 175.441 174.600 -0.002 0.000 1.342 67 S CA -0.474 57.725 58.200 -0.002 0.000 1.005 67 S CB 1.302 64.501 63.200 -0.002 0.000 0.909 67 S HN 0.589 8.903 8.310 0.006 0.000 0.555 68 R N 2.619 123.118 120.500 -0.002 0.000 2.083 68 R HA -0.356 4.147 4.340 0.001 -0.162 0.237 68 R C 2.528 178.829 176.300 0.002 0.000 1.137 68 R CA 3.870 59.971 56.100 0.001 0.000 0.951 68 R CB -0.246 30.056 30.300 0.004 0.000 0.851 68 R HN 0.687 8.956 8.270 -0.003 0.000 0.434 69 E N -2.222 117.978 120.200 0.000 0.000 2.077 69 E HA -0.290 4.061 4.350 0.001 0.000 0.193 69 E C 2.302 178.901 176.600 -0.001 0.000 0.989 69 E CA 3.467 59.867 56.400 -0.000 0.000 0.800 69 E CB -0.488 29.211 29.700 -0.002 0.000 0.746 69 E HN 0.296 8.656 8.360 -0.000 0.000 0.452 70 D N -0.499 119.899 120.400 -0.003 0.000 2.144 70 D HA -0.217 4.417 4.640 -0.011 0.000 0.200 70 D C 2.224 178.522 176.300 -0.004 0.000 0.978 70 D CA 2.993 56.989 54.000 -0.007 0.000 0.833 70 D CB -0.370 40.425 40.800 -0.007 0.000 0.961 70 D HN -0.571 7.798 8.370 -0.002 0.000 0.470 71 A N 0.117 122.938 122.820 0.002 0.000 1.902 71 A HA -0.342 3.981 4.320 0.005 0.000 0.217 71 A C 1.952 179.541 177.584 0.007 0.000 1.181 71 A CA 3.414 55.455 52.037 0.005 0.000 0.623 71 A CB -0.513 18.490 19.000 0.005 0.000 0.818 71 A HN 0.351 8.503 8.150 0.002 0.000 0.443 72 T N 1.429 115.987 114.554 0.006 0.000 2.746 72 T HA -0.437 3.918 4.350 0.007 0.000 0.267 72 T C 1.704 176.412 174.700 0.014 0.000 1.039 72 T CA 5.887 67.991 62.100 0.007 0.000 1.142 72 T CB -0.447 68.424 68.868 0.003 0.000 0.866 72 T HN -0.302 7.941 8.240 0.005 0.000 0.444 73 R N 1.624 122.130 120.500 0.011 0.000 2.080 73 R HA -0.344 4.011 4.340 0.025 0.000 0.236 73 R C 2.223 178.546 176.300 0.038 0.000 1.137 73 R CA 3.552 59.663 56.100 0.018 0.000 0.943 73 R CB -0.228 30.072 30.300 -0.001 0.000 0.846 73 R HN -0.429 7.844 8.270 0.005 0.000 0.431 74 I N -0.512 120.069 120.570 0.018 0.000 2.252 74 I HA -0.506 3.687 4.170 0.037 0.000 0.245 74 I C 1.645 177.807 176.117 0.076 0.000 1.102 74 I CA 4.060 65.378 61.300 0.030 0.000 1.385 74 I CB -0.022 37.963 38.000 -0.024 0.000 1.064 74 I HN -0.316 7.896 8.210 0.003 0.000 0.414 75 M N 1.191 120.819 119.600 0.048 0.000 2.082 75 M HA -0.528 3.987 4.480 0.058 0.000 0.258 75 M C 1.660 178.007 176.300 0.077 0.000 1.069 75 M CA 3.080 58.412 55.300 0.053 0.000 1.102 75 M CB -0.418 32.198 32.600 0.027 0.000 1.336 75 M HN -0.247 8.062 8.290 0.030 0.000 0.404 76 L N -3.362 117.903 121.223 0.070 0.000 2.093 76 L HA -0.454 3.928 4.340 0.071 0.000 0.208 76 L C 2.023 178.971 176.870 0.130 0.000 1.085 76 L CA 2.881 57.771 54.840 0.084 0.000 0.755 76 L CB -0.651 41.440 42.059 0.054 0.000 0.904 76 L HN -0.138 8.126 8.230 0.057 0.000 0.435 77 H N 0.148 119.240 119.070 0.037 0.000 2.352 77 H HA -0.339 4.232 4.556 0.026 0.000 0.299 77 H C 2.234 177.582 175.328 0.032 0.000 1.097 77 H CA 4.215 60.278 56.048 0.026 0.000 1.311 77 H CB 0.128 29.891 29.762 0.003 0.000 1.377 77 H HN -0.433 7.978 8.280 0.218 0.000 0.504 78 V N -0.464 119.491 119.914 0.068 0.000 2.358 78 V HA -0.490 3.601 4.120 -0.048 0.000 0.246 78 V C 1.954 178.046 176.094 -0.003 0.000 1.047 78 V CA 4.154 66.461 62.300 0.012 0.000 1.035 78 V CB -0.188 31.677 31.823 0.069 0.000 0.658 78 V HN -0.210 8.068 8.190 0.148 0.000 0.452 79 H N -0.267 118.776 119.070 -0.045 0.000 2.352 79 H HA -0.268 4.460 4.556 -0.037 -0.194 0.299 79 H C 1.435 176.720 175.328 -0.072 0.000 1.097 79 H CA 3.072 59.094 56.048 -0.044 0.000 1.311 79 H CB 0.390 30.137 29.762 -0.024 0.000 1.377 79 H HN -0.411 7.979 8.280 0.184 0.000 0.504 80 Q N -3.652 116.106 119.800 -0.070 0.000 2.212 80 Q HA -0.094 4.141 4.340 -0.175 0.000 0.199 80 Q C 1.251 177.136 176.000 -0.191 0.000 0.950 80 Q CA 1.977 57.696 55.803 -0.139 0.000 0.863 80 Q CB 0.700 29.401 28.738 -0.060 0.000 0.944 80 Q HN -0.373 7.888 8.270 -0.001 0.008 0.465 81 N N -2.946 115.599 118.700 -0.258 0.000 2.210 81 N HA 0.093 4.716 4.740 -0.196 0.000 0.203 81 N C 0.441 175.845 175.510 -0.177 0.000 1.175 81 N CA 0.404 53.297 53.050 -0.261 0.000 0.894 81 N CB 2.243 40.448 38.487 -0.470 0.000 1.041 81 N HN -0.229 7.979 8.380 -0.287 0.000 0.506 82 G N 0.389 109.100 108.800 -0.148 0.000 2.232 82 G HA2 -0.366 3.546 3.960 -0.080 0.000 0.226 82 G HA3 -0.366 3.549 3.960 -0.075 0.000 0.226 82 G C -2.006 172.870 174.900 -0.041 0.000 0.996 82 G CA 0.424 45.474 45.100 -0.083 0.000 0.626 82 G HN 0.285 8.479 8.290 -0.160 0.000 0.509 83 V N -0.114 119.778 119.914 -0.036 0.000 3.147 83 V HA 0.813 5.142 4.120 0.021 -0.196 0.299 83 V C -2.162 173.984 176.094 0.087 0.000 1.302 83 V CA -2.297 60.014 62.300 0.018 0.000 1.015 83 V CB 2.793 34.628 31.823 0.019 0.000 1.086 83 V HN -0.587 7.499 8.190 -0.076 0.058 0.437 84 G N 3.976 112.830 108.800 0.089 0.000 2.698 84 G HA2 0.440 4.508 3.960 0.181 0.000 0.293 84 G HA3 0.440 4.502 3.960 0.170 0.000 0.293 84 G C -2.916 171.979 174.900 -0.008 0.000 1.437 84 G CA -0.411 44.762 45.100 0.122 0.000 0.852 84 G HN -0.145 8.173 8.290 0.047 0.000 0.499 85 V N 0.191 120.072 119.914 -0.056 0.000 2.432 85 V HA 0.081 4.281 4.120 -0.100 -0.140 0.271 85 V C -0.467 175.514 176.094 -0.187 0.000 1.046 85 V CA 0.034 62.268 62.300 -0.109 0.000 0.945 85 V CB 0.504 32.268 31.823 -0.098 0.000 0.992 85 V HN 0.336 8.489 8.190 -0.060 0.000 0.471 86 C N 6.721 125.839 119.300 -0.304 0.000 2.527 86 C HA 0.088 4.247 4.460 -0.501 0.000 0.280 86 C C -0.357 174.420 174.990 -0.355 0.000 1.353 86 C CA 0.728 59.387 59.018 -0.600 0.000 1.749 86 C CB 1.591 28.459 27.740 -1.453 0.000 2.088 86 C HN 0.650 8.714 8.230 -0.277 0.000 0.508 87 G N -4.046 104.668 108.800 -0.143 0.000 2.356 87 G HA2 0.042 3.902 3.960 -0.167 0.000 0.294 87 G HA3 0.042 4.026 3.960 0.040 0.000 0.294 87 G C -3.391 171.348 174.900 -0.268 0.000 1.423 87 G CA 0.069 45.100 45.100 -0.115 0.000 0.806 87 G HN -0.981 7.227 8.290 -0.137 0.000 0.527 88 V N 0.017 119.531 119.914 -0.667 0.000 2.577 88 V HA 0.747 4.945 4.120 -0.192 -0.193 0.303 88 V C -1.108 174.575 176.094 -0.686 0.000 1.042 88 V CA -1.401 60.637 62.300 -0.436 0.000 0.872 88 V CB 2.739 34.428 31.823 -0.224 0.000 0.998 88 V HN 0.242 7.930 8.190 -0.835 0.000 0.423 89 Y N 4.320 124.690 120.300 0.116 0.000 2.644 89 Y HA 0.340 4.947 4.550 0.096 0.000 0.338 89 Y C -0.899 175.094 175.900 0.155 0.000 1.119 89 Y CA -1.930 56.239 58.100 0.114 0.000 1.060 89 Y CB 3.983 42.503 38.460 0.100 0.000 1.294 89 Y HN 0.708 9.077 8.280 0.149 0.000 0.472 90 T N -1.218 113.520 114.554 0.307 0.000 2.855 90 T HA -0.107 4.421 4.350 0.297 0.000 0.314 90 T C 0.614 175.468 174.700 0.255 0.000 1.077 90 T CA -0.500 61.761 62.100 0.268 0.000 1.095 90 T CB 1.158 70.139 68.868 0.189 0.000 0.987 90 T HN 0.087 8.502 8.240 0.291 0.000 0.546 91 Y N 4.273 124.620 120.300 0.079 0.000 2.114 91 Y HA -0.616 3.733 4.550 -0.335 0.000 0.282 91 Y C 1.311 177.141 175.900 -0.118 0.000 1.165 91 Y CA 5.177 63.161 58.100 -0.193 0.000 1.148 91 Y CB 0.129 38.374 38.460 -0.358 0.000 0.972 91 Y HN 0.883 9.376 8.280 0.355 0.000 0.504 92 E N -3.214 117.051 120.200 0.108 0.000 2.150 92 E HA -0.231 4.300 4.350 0.000 -0.181 0.193 92 E C 2.114 178.683 176.600 -0.053 0.000 0.985 92 E CA 2.836 59.254 56.400 0.029 0.000 0.814 92 E CB -1.383 28.362 29.700 0.075 0.000 0.752 92 E HN 0.521 8.988 8.360 0.179 0.000 0.466 93 V N 1.752 121.653 119.914 -0.022 0.000 2.379 93 V HA -0.411 3.644 4.120 -0.110 0.000 0.245 93 V C 1.724 177.712 176.094 -0.178 0.000 1.044 93 V CA 3.659 65.907 62.300 -0.086 0.000 1.036 93 V CB -0.331 31.480 31.823 -0.020 0.000 0.664 93 V HN -0.823 7.388 8.190 0.035 0.000 0.453 94 A N 0.046 122.823 122.820 -0.072 0.000 1.883 94 A HA -0.451 3.862 4.320 -0.012 0.000 0.217 94 A C 1.787 179.275 177.584 -0.159 0.000 1.186 94 A CA 3.643 55.652 52.037 -0.046 0.000 0.624 94 A CB -0.897 18.139 19.000 0.060 0.000 0.822 94 A HN 0.168 8.326 8.150 0.014 0.000 0.444 95 E N -2.352 117.688 120.200 -0.267 0.000 2.118 95 E HA -0.336 3.872 4.350 -0.237 0.000 0.195 95 E C 2.655 179.160 176.600 -0.157 0.000 0.992 95 E CA 2.900 59.156 56.400 -0.240 0.000 0.804 95 E CB -0.105 29.442 29.700 -0.255 0.000 0.741 95 E HN -0.139 8.023 8.360 -0.331 0.000 0.458 96 T N 2.071 116.532 114.554 -0.155 0.000 2.737 96 T HA -0.335 3.945 4.350 -0.118 0.000 0.265 96 T C 1.679 176.270 174.700 -0.183 0.000 1.038 96 T CA 4.834 66.848 62.100 -0.144 0.000 1.144 96 T CB -0.372 68.415 68.868 -0.135 0.000 0.866 96 T HN -0.465 7.577 8.240 -0.160 0.102 0.434 97 K N 1.719 121.979 120.400 -0.233 0.000 2.057 97 K HA -0.282 3.829 4.320 -0.348 0.000 0.207 97 K C 2.353 178.849 176.600 -0.173 0.000 1.049 97 K CA 3.573 59.692 56.287 -0.281 0.000 0.931 97 K CB -0.264 32.029 32.500 -0.346 0.000 0.714 97 K HN -0.395 7.705 8.250 -0.250 0.000 0.440 98 V N 0.038 119.908 119.914 -0.073 0.000 2.287 98 V HA -0.442 3.691 4.120 0.022 0.000 0.248 98 V C 1.978 178.016 176.094 -0.093 0.000 1.053 98 V CA 3.969 66.247 62.300 -0.036 0.000 1.027 98 V CB -0.161 31.642 31.823 -0.032 0.000 0.646 98 V HN -0.147 7.999 8.190 -0.073 0.000 0.447 99 A N -1.785 120.967 122.820 -0.113 0.000 1.877 99 A HA -0.414 3.858 4.320 -0.079 0.000 0.216 99 A C 2.061 179.551 177.584 -0.158 0.000 1.186 99 A CA 3.319 55.292 52.037 -0.106 0.000 0.620 99 A CB -0.857 18.090 19.000 -0.089 0.000 0.822 99 A HN -0.427 7.653 8.150 -0.116 0.000 0.443 100 Q N -1.361 118.290 119.800 -0.249 0.000 2.124 100 Q HA -0.371 3.818 4.340 -0.251 0.000 0.202 100 Q C 2.789 178.389 176.000 -0.666 0.000 0.977 100 Q CA 3.282 58.842 55.803 -0.405 0.000 0.850 100 Q CB 0.025 28.494 28.738 -0.448 0.000 0.901 100 Q HN -0.346 7.779 8.270 -0.242 0.000 0.429 101 V N 0.785 120.336 119.914 -0.606 0.000 2.307 101 V HA -0.477 3.213 4.120 -0.717 0.000 0.245 101 V C 1.871 177.892 176.094 -0.122 0.000 1.045 101 V CA 4.243 66.275 62.300 -0.446 0.000 1.024 101 V CB -0.243 31.492 31.823 -0.146 0.000 0.651 101 V HN -0.256 7.653 8.190 -0.468 0.000 0.449 102 I N 0.776 121.302 120.570 -0.073 0.000 2.179 102 I HA -0.397 3.801 4.170 0.047 0.000 0.242 102 I C 2.109 178.240 176.117 0.024 0.000 1.088 102 I CA 2.233 63.537 61.300 0.005 0.000 1.357 102 I CB -1.414 36.582 38.000 -0.006 0.000 1.051 102 I HN -0.293 7.857 8.210 -0.100 0.000 0.409 103 D N -0.258 120.133 120.400 -0.014 0.000 2.106 103 D HA -0.384 4.272 4.640 0.026 0.000 0.191 103 D C 2.363 178.730 176.300 0.111 0.000 0.997 103 D CA 3.633 57.648 54.000 0.024 0.000 0.834 103 D CB -0.043 40.756 40.800 -0.002 0.000 0.956 103 D HN -0.200 8.135 8.370 -0.059 0.000 0.448 104 S N -0.213 115.572 115.700 0.142 0.000 2.359 104 S HA -0.450 4.301 4.470 0.468 0.000 0.224 104 S C 2.073 176.985 174.600 0.519 0.000 1.035 104 S CA 3.192 61.633 58.200 0.402 0.000 1.018 104 S CB -0.327 63.139 63.200 0.443 0.000 0.876 104 S HN -0.467 7.854 8.310 0.019 0.000 0.448 105 A N 1.890 124.956 122.820 0.409 0.000 1.865 105 A HA -0.377 4.137 4.320 0.323 0.000 0.217 105 A C 2.071 179.714 177.584 0.098 0.000 1.191 105 A CA 3.174 55.404 52.037 0.322 0.000 0.623 105 A CB -0.639 18.557 19.000 0.327 0.000 0.826 105 A HN 0.145 8.482 8.150 0.312 0.000 0.444 106 R N -3.018 117.531 120.500 0.082 0.000 2.115 106 R HA -0.162 4.163 4.340 -0.025 0.000 0.230 106 R C 3.430 179.708 176.300 -0.036 0.000 1.111 106 R CA 1.688 57.790 56.100 0.003 0.000 0.976 106 R CB -0.604 29.700 30.300 0.007 0.000 0.870 106 R HN -0.115 8.215 8.270 0.101 0.000 0.445 107 R N -1.744 118.766 120.500 0.016 0.000 2.148 107 R HA -0.154 4.139 4.340 -0.079 0.000 0.227 107 R C 1.514 177.698 176.300 -0.193 0.000 1.103 107 R CA 2.496 58.561 56.100 -0.058 0.000 0.983 107 R CB -0.131 30.159 30.300 -0.016 0.000 0.874 107 R HN -0.414 7.906 8.270 0.084 0.000 0.451 108 H N -3.078 115.865 119.070 -0.212 0.000 2.555 108 H HA 0.146 4.506 4.556 -0.327 0.000 0.283 108 H C -1.286 173.540 175.328 -0.837 0.000 1.037 108 H CA -0.081 55.689 56.048 -0.462 0.000 1.169 108 H CB -0.688 28.754 29.762 -0.533 0.000 1.375 108 H HN -0.739 7.513 8.280 0.121 0.101 0.582 109 Q N -4.853 114.691 119.800 -0.427 0.000 2.468 109 Q HA -0.390 3.877 4.340 -0.229 -0.065 0.289 109 Q C -1.032 174.721 176.000 -0.411 0.000 1.299 109 Q CA 1.441 57.027 55.803 -0.361 0.000 0.838 109 Q CB -2.795 25.779 28.738 -0.275 0.000 1.195 109 Q HN -0.439 7.479 8.270 -0.277 0.186 0.456 110 H N -1.601 117.385 119.070 -0.140 0.000 2.572 110 H HA 0.378 4.878 4.556 -0.093 0.000 0.359 110 H C -1.764 173.537 175.328 -0.044 0.000 1.134 110 H CA -3.061 52.912 56.048 -0.125 0.000 1.187 110 H CB 0.867 30.473 29.762 -0.260 0.000 1.597 110 H HN -0.275 7.831 8.280 -0.290 0.000 0.524 111 P HA 0.024 4.472 4.420 0.047 0.000 0.257 111 P C -0.596 176.783 177.300 0.131 0.000 1.281 111 P CA -0.149 63.001 63.100 0.084 0.000 0.826 111 P CB 0.336 32.062 31.700 0.043 0.000 1.237 112 L N 1.728 123.058 121.223 0.179 0.000 2.678 112 L HA -0.240 4.367 4.340 0.172 -0.163 0.285 112 L C -1.029 175.925 176.870 0.140 0.000 1.233 112 L CA 0.922 55.873 54.840 0.185 0.000 0.920 112 L CB -0.002 42.219 42.059 0.271 0.000 1.176 112 L HN -0.726 7.556 8.230 0.208 0.073 0.495 113 Q N 7.334 127.202 119.800 0.113 0.000 2.257 113 Q HA 0.187 4.572 4.340 0.076 0.000 0.255 113 Q C -1.743 174.302 176.000 0.076 0.000 0.920 113 Q CA -0.241 55.612 55.803 0.083 0.000 0.927 113 Q CB 1.764 30.544 28.738 0.070 0.000 1.229 113 Q HN 0.564 8.903 8.270 0.115 0.000 0.433 114 C N 3.701 123.039 119.300 0.064 0.000 2.482 114 C HA 0.956 5.640 4.460 0.057 -0.190 0.317 114 C C -1.276 173.740 174.990 0.044 0.000 1.197 114 C CA -1.642 57.412 59.018 0.059 0.000 1.432 114 C CB 2.756 30.541 27.740 0.075 0.000 2.062 114 C HN 0.379 8.644 8.230 0.057 0.000 0.471 115 T N 7.284 121.863 114.554 0.043 0.000 2.754 115 T HA 0.466 4.833 4.350 0.028 0.000 0.296 115 T C -2.284 172.445 174.700 0.048 0.000 1.205 115 T CA -1.431 60.691 62.100 0.038 0.000 1.009 115 T CB 1.503 70.395 68.868 0.039 0.000 1.368 115 T HN 0.704 8.970 8.240 0.043 0.000 0.509 116 M N -1.616 118.017 119.600 0.054 0.000 2.575 116 M HA 0.954 5.662 4.480 0.098 -0.169 0.284 116 M C -1.835 174.551 176.300 0.142 0.000 1.253 116 M CA -1.037 54.319 55.300 0.094 0.000 0.861 116 M CB 4.731 37.368 32.600 0.061 0.000 1.733 116 M HN 0.078 8.398 8.290 0.049 0.000 0.462 117 E N -0.574 119.739 120.200 0.188 0.000 2.390 117 E HA 0.444 4.914 4.350 0.200 0.000 0.277 117 E C -1.747 174.908 176.600 0.092 0.000 0.939 117 E CA -1.872 54.625 56.400 0.162 0.000 0.769 117 E CB 4.843 34.583 29.700 0.068 0.000 1.251 117 E HN 0.334 8.807 8.360 0.188 0.000 0.450 118 K N 1.947 122.299 120.400 -0.081 0.000 2.511 118 K HA -0.283 3.326 4.320 -1.185 0.000 0.280 118 K C -0.195 176.240 176.600 -0.277 0.000 1.008 118 K CA 1.423 57.404 56.287 -0.510 0.000 1.050 118 K CB 0.021 32.319 32.500 -0.337 0.000 0.889 118 K HN 0.385 8.654 8.250 0.032 0.000 0.484 119 D N 0.000 120.216 120.400 -0.306 0.000 6.856 119 D HA 0.000 4.573 4.640 -0.111 0.000 0.175 119 D CA 0.000 53.907 54.000 -0.155 0.000 0.868 119 D CB 0.000 40.728 40.800 -0.120 0.000 0.688 119 D HN 0.000 8.107 8.370 -0.438 0.000 0.683