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_B 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 4.352 4.350 0.003 0.000 0.228 35 T C 0.000 174.702 174.700 0.004 0.000 1.109 35 T CA 0.000 62.103 62.100 0.004 0.000 1.349 35 T CB 0.000 68.872 68.868 0.006 0.000 0.612 36 Q N 2.539 122.341 119.800 0.003 0.000 2.369 36 Q HA -0.013 4.328 4.340 0.001 0.000 0.295 36 Q C -0.479 175.525 176.000 0.007 0.000 1.075 36 Q CA 0.402 56.206 55.803 0.003 0.000 0.941 36 Q CB 0.860 29.598 28.738 0.001 0.000 1.260 36 Q HN -0.096 8.175 8.270 0.003 0.000 0.417 37 K N 2.669 123.073 120.400 0.005 0.000 2.485 37 K HA -0.080 4.247 4.320 0.011 0.000 0.277 37 K C -1.437 175.173 176.600 0.017 0.000 0.990 37 K CA -1.076 55.217 56.287 0.009 0.000 0.994 37 K CB 0.194 32.697 32.500 0.004 0.000 0.906 37 K HN 0.222 8.474 8.250 0.002 0.000 0.488 38 P HA -0.013 4.434 4.420 0.044 0.000 0.264 38 P C -1.084 176.248 177.300 0.052 0.000 1.193 38 P CA 0.160 63.287 63.100 0.045 0.000 0.763 38 P CB 0.355 32.088 31.700 0.055 0.000 0.810 39 S N 4.068 119.809 115.700 0.070 0.000 2.448 39 S HA 0.093 4.577 4.470 0.023 0.000 0.279 39 S C -1.091 173.605 174.600 0.160 0.000 1.195 39 S CA -0.343 57.899 58.200 0.069 0.000 1.051 39 S CB 0.309 63.546 63.200 0.061 0.000 0.948 39 S HN 0.058 8.412 8.310 0.074 0.000 0.493 40 L N 3.392 124.670 121.223 0.092 0.000 2.400 40 L HA 0.275 4.886 4.340 0.305 -0.088 0.264 40 L C -0.710 176.225 176.870 0.109 0.000 1.061 40 L CA -0.932 54.014 54.840 0.177 0.000 0.799 40 L CB 1.695 43.806 42.059 0.087 0.000 1.240 40 L HN 0.232 8.477 8.230 0.024 0.000 0.461 41 Y N -1.228 119.142 120.300 0.117 0.000 2.406 41 Y HA 0.448 5.262 4.550 0.108 -0.199 0.340 41 Y C -1.179 174.795 175.900 0.123 0.000 0.975 41 Y CA -1.199 56.981 58.100 0.135 0.000 1.056 41 Y CB 3.489 42.070 38.460 0.202 0.000 1.210 41 Y HN 0.678 9.198 8.280 0.399 0.000 0.448 42 R N 2.015 122.614 120.500 0.164 0.000 2.357 42 R HA 0.604 5.203 4.340 0.116 -0.189 0.296 42 R C -1.198 175.208 176.300 0.177 0.000 1.052 42 R CA -1.463 54.711 56.100 0.124 0.000 0.988 42 R CB 1.496 31.817 30.300 0.034 0.000 1.025 42 R HN 0.463 8.785 8.270 0.086 0.000 0.469 43 V N 4.186 124.211 119.914 0.186 0.000 2.439 43 V HA 0.388 4.756 4.120 0.168 -0.146 0.282 43 V C -1.429 174.677 176.094 0.021 0.000 1.039 43 V CA -0.648 61.748 62.300 0.161 0.000 0.913 43 V CB 1.209 33.214 31.823 0.304 0.000 0.983 43 V HN 0.221 8.528 8.190 0.193 0.000 0.460 44 L N 5.890 127.128 121.223 0.026 0.000 2.342 44 L HA 0.979 5.490 4.340 -0.036 -0.193 0.271 44 L C -0.508 176.357 176.870 -0.009 0.000 1.008 44 L CA -1.978 52.858 54.840 -0.006 0.000 0.818 44 L CB 2.953 45.028 42.059 0.025 0.000 1.296 44 L HN 0.498 8.763 8.230 0.059 0.000 0.427 45 I N -4.860 115.696 120.570 -0.023 0.000 2.693 45 I HA 0.773 5.103 4.170 0.027 -0.144 0.303 45 I C -1.737 174.390 176.117 0.018 0.000 1.025 45 I CA -2.362 58.943 61.300 0.009 0.000 1.086 45 I CB 3.147 41.152 38.000 0.009 0.000 1.268 45 I HN -0.051 8.136 8.210 -0.039 0.000 0.440 46 L N -0.695 120.547 121.223 0.032 0.000 2.334 46 L HA 0.517 5.008 4.340 0.008 -0.147 0.273 46 L C -0.075 176.809 176.870 0.024 0.000 1.013 46 L CA -2.080 52.773 54.840 0.021 0.000 0.816 46 L CB 1.125 43.200 42.059 0.027 0.000 1.278 46 L HN -0.338 7.919 8.230 0.045 0.000 0.431 47 N N 2.839 121.536 118.700 -0.005 0.000 2.479 47 N HA -0.123 4.624 4.740 0.012 0.000 0.257 47 N C -1.592 173.910 175.510 -0.012 0.000 1.232 47 N CA 1.038 54.079 53.050 -0.015 0.000 0.920 47 N CB 1.188 39.627 38.487 -0.080 0.000 1.105 47 N HN -0.097 8.164 8.380 -0.023 0.105 0.444 48 D N 1.199 121.595 120.400 -0.008 0.000 2.626 48 D HA 0.064 4.659 4.640 -0.075 0.000 0.278 48 D C -1.296 174.927 176.300 -0.128 0.000 1.211 48 D CA -1.148 52.827 54.000 -0.041 0.000 0.903 48 D CB 2.560 43.410 40.800 0.083 0.000 1.408 48 D HN -0.205 8.172 8.370 0.011 0.000 0.454 49 D N -2.526 117.656 120.400 -0.363 0.000 2.328 49 D HA 0.078 4.580 4.640 -0.231 0.000 0.221 49 D C -0.850 175.222 176.300 -0.380 0.000 1.072 49 D CA 0.871 54.617 54.000 -0.423 0.000 0.850 49 D CB 0.050 40.507 40.800 -0.572 0.000 0.922 49 D HN 0.356 8.413 8.370 -0.522 0.000 0.516 50 Y N -2.544 117.774 120.300 0.031 0.000 2.664 50 Y HA 0.201 4.770 4.550 0.032 0.000 0.278 50 Y C 0.600 176.502 175.900 0.004 0.000 1.130 50 Y CA 0.359 58.478 58.100 0.032 0.000 1.260 50 Y CB 1.389 39.877 38.460 0.047 0.000 1.369 50 Y HN -0.086 8.458 8.280 -0.046 -0.292 0.499 51 T N 4.998 119.637 114.554 0.142 0.000 2.853 51 T HA 0.029 4.222 4.350 -0.261 0.000 0.298 51 T C -1.995 172.663 174.700 -0.070 0.000 0.978 51 T CA 0.245 62.313 62.100 -0.053 0.000 1.152 51 T CB 0.016 68.929 68.868 0.075 0.000 0.914 51 T HN -0.376 8.340 8.240 0.176 -0.371 0.539 52 P HA 0.131 4.543 4.420 -0.014 0.000 0.271 52 P C 0.793 178.111 177.300 0.030 0.000 1.216 52 P CA -0.581 62.490 63.100 -0.048 0.000 0.776 52 P CB 0.835 32.504 31.700 -0.050 0.000 0.881 53 M N 3.508 123.127 119.600 0.031 0.000 2.103 53 M HA -0.563 3.939 4.480 0.037 0.000 0.255 53 M C 1.770 178.102 176.300 0.053 0.000 1.074 53 M CA 5.073 60.391 55.300 0.030 0.000 1.090 53 M CB -0.415 32.178 32.600 -0.013 0.000 1.325 53 M HN 0.489 8.790 8.290 0.019 0.000 0.403 54 E N -3.109 117.130 120.200 0.065 0.000 2.204 54 E HA -0.212 4.178 4.350 0.066 0.000 0.194 54 E C 2.432 179.114 176.600 0.136 0.000 0.989 54 E CA 2.508 58.958 56.400 0.084 0.000 0.824 54 E CB -1.070 28.676 29.700 0.077 0.000 0.756 54 E HN 0.361 8.755 8.360 0.056 0.000 0.477 55 F N 1.538 121.495 119.950 0.010 0.000 2.146 55 F HA -0.235 4.335 4.527 0.071 0.000 0.298 55 F C 1.253 177.137 175.800 0.140 0.000 1.096 55 F CA 3.082 61.110 58.000 0.046 0.000 1.275 55 F CB 0.222 39.178 39.000 -0.075 0.000 1.008 55 F HN -0.740 7.697 8.300 0.229 0.000 0.480 56 V N -0.219 119.711 119.914 0.025 0.000 2.343 56 V HA -0.632 3.437 4.120 -0.085 0.000 0.247 56 V C 1.678 177.750 176.094 -0.038 0.000 1.051 56 V CA 4.914 67.199 62.300 -0.025 0.000 1.036 56 V CB -0.166 31.689 31.823 0.055 0.000 0.654 56 V HN -0.688 7.576 8.190 0.124 0.000 0.451 57 V N 0.010 119.929 119.914 0.007 0.000 2.332 57 V HA -0.567 3.558 4.120 0.009 0.000 0.248 57 V C 1.493 177.589 176.094 0.002 0.000 1.055 57 V CA 4.604 66.913 62.300 0.015 0.000 1.038 57 V CB -0.223 31.619 31.823 0.033 0.000 0.651 57 V HN -0.478 7.729 8.190 0.028 0.000 0.450 58 Y N 0.912 121.127 120.300 -0.140 0.000 2.128 58 Y HA -0.374 4.106 4.550 -0.116 0.000 0.284 58 Y C 1.875 177.643 175.900 -0.220 0.000 1.154 58 Y CA 3.206 61.199 58.100 -0.178 0.000 1.149 58 Y CB -0.090 38.257 38.460 -0.189 0.000 0.976 58 Y HN -0.548 7.796 8.280 0.107 0.000 0.505 59 V N -0.854 118.864 119.914 -0.326 0.000 2.343 59 V HA -0.634 3.371 4.120 -0.192 0.000 0.247 59 V C 1.807 177.953 176.094 0.086 0.000 1.051 59 V CA 4.594 66.797 62.300 -0.161 0.000 1.036 59 V CB -0.160 31.597 31.823 -0.111 0.000 0.654 59 V HN -0.111 7.891 8.190 -0.314 0.000 0.451 60 L N -1.489 119.785 121.223 0.084 0.000 2.046 60 L HA -0.458 4.151 4.340 0.448 0.000 0.208 60 L C 2.358 179.294 176.870 0.109 0.000 1.077 60 L CA 3.427 58.386 54.840 0.198 0.000 0.747 60 L CB -0.475 41.629 42.059 0.073 0.000 0.896 60 L HN -0.370 7.867 8.230 0.012 0.000 0.432 61 E N -1.749 118.421 120.200 -0.051 0.000 2.106 61 E HA -0.303 4.170 4.350 -0.049 -0.152 0.192 61 E C 2.342 178.800 176.600 -0.236 0.000 0.984 61 E CA 2.615 58.949 56.400 -0.110 0.000 0.806 61 E CB -0.127 29.502 29.700 -0.119 0.000 0.750 61 E HN -0.366 7.945 8.360 -0.082 0.000 0.458 62 R N -1.565 118.656 120.500 -0.464 0.000 2.075 62 R HA -0.177 3.793 4.340 -0.617 0.000 0.226 62 R C 1.889 177.712 176.300 -0.794 0.000 1.114 62 R CA 2.778 58.410 56.100 -0.780 0.000 0.972 62 R CB 0.310 29.796 30.300 -1.358 0.000 0.869 62 R HN -0.401 7.484 8.270 -0.490 0.090 0.437 63 F N -6.292 113.452 119.950 -0.343 0.000 2.717 63 F HA 0.075 4.314 4.527 -0.481 0.000 0.297 63 F C -0.545 174.771 175.800 -0.807 0.000 1.113 63 F CA 1.042 58.682 58.000 -0.599 0.000 1.319 63 F CB 1.995 40.519 39.000 -0.794 0.000 1.097 63 F HN -0.271 7.849 8.300 -0.301 0.000 0.595 64 F N -3.764 116.238 119.950 0.087 0.000 2.775 64 F HA 0.503 5.150 4.527 0.201 0.000 0.313 64 F C -0.153 175.691 175.800 0.074 0.000 1.121 64 F CA -1.381 56.697 58.000 0.130 0.000 1.206 64 F CB 1.096 40.178 39.000 0.137 0.000 1.052 64 F HN -0.807 7.544 8.300 0.084 0.000 0.524 65 N N -0.486 118.275 118.700 0.102 0.000 2.708 65 N HA -0.426 4.313 4.740 -0.001 0.000 0.249 65 N C -1.125 174.421 175.510 0.060 0.000 1.097 65 N CA 1.128 54.209 53.050 0.052 0.000 0.710 65 N CB -1.063 37.463 38.487 0.064 0.000 1.032 65 N HN 0.002 8.393 8.380 0.019 0.000 0.551 66 K N -1.687 118.756 120.400 0.071 0.000 2.249 66 K HA 0.230 4.578 4.320 0.048 0.000 0.280 66 K C 0.449 177.058 176.600 0.015 0.000 1.033 66 K CA -1.612 54.704 56.287 0.049 0.000 0.946 66 K CB 0.427 32.961 32.500 0.057 0.000 1.005 66 K HN -0.798 7.487 8.250 0.085 0.016 0.469 67 S N 3.090 118.796 115.700 0.010 0.000 2.580 67 S HA -0.036 4.433 4.470 -0.002 0.000 0.266 67 S C 0.951 175.552 174.600 0.002 0.000 1.354 67 S CA -0.148 58.053 58.200 0.002 0.000 1.008 67 S CB 1.283 64.483 63.200 0.001 0.000 0.898 67 S HN 0.436 8.753 8.310 0.012 0.000 0.555 68 R N 2.356 122.856 120.500 0.000 0.000 2.081 68 R HA -0.248 4.268 4.340 0.004 -0.173 0.235 68 R C 2.507 178.809 176.300 0.004 0.000 1.131 68 R CA 3.022 59.124 56.100 0.003 0.000 0.960 68 R CB -0.876 29.427 30.300 0.005 0.000 0.856 68 R HN 0.663 8.932 8.270 -0.001 0.000 0.436 69 E N -2.431 117.770 120.200 0.001 0.000 2.047 69 E HA -0.223 4.127 4.350 0.001 0.000 0.191 69 E C 2.304 178.904 176.600 -0.001 0.000 0.987 69 E CA 3.259 59.659 56.400 0.000 0.000 0.799 69 E CB -0.870 28.829 29.700 -0.002 0.000 0.752 69 E HN 0.289 8.649 8.360 0.001 0.000 0.449 70 D N -0.228 120.171 120.400 -0.002 0.000 2.117 70 D HA -0.253 4.381 4.640 -0.010 0.000 0.198 70 D C 2.330 178.630 176.300 -0.001 0.000 0.982 70 D CA 3.094 57.092 54.000 -0.005 0.000 0.828 70 D CB -0.504 40.294 40.800 -0.004 0.000 0.967 70 D HN -0.510 7.859 8.370 -0.001 0.000 0.464 71 A N -0.151 122.672 122.820 0.006 0.000 1.902 71 A HA -0.351 3.975 4.320 0.010 0.000 0.217 71 A C 2.007 179.597 177.584 0.010 0.000 1.181 71 A CA 3.433 55.476 52.037 0.010 0.000 0.623 71 A CB -0.538 18.469 19.000 0.011 0.000 0.818 71 A HN 0.289 8.443 8.150 0.006 0.000 0.443 72 T N 1.189 115.749 114.554 0.008 0.000 2.746 72 T HA -0.382 3.974 4.350 0.009 0.000 0.267 72 T C 2.050 176.758 174.700 0.013 0.000 1.039 72 T CA 5.859 67.964 62.100 0.008 0.000 1.142 72 T CB -0.324 68.546 68.868 0.004 0.000 0.866 72 T HN -0.322 7.922 8.240 0.007 0.000 0.444 73 R N 0.607 121.114 120.500 0.011 0.000 2.075 73 R HA -0.338 4.017 4.340 0.025 0.000 0.232 73 R C 2.303 178.629 176.300 0.044 0.000 1.126 73 R CA 3.660 59.772 56.100 0.020 0.000 0.963 73 R CB -0.278 30.022 30.300 0.001 0.000 0.858 73 R HN -0.414 7.859 8.270 0.006 0.000 0.435 74 I N 1.043 121.629 120.570 0.027 0.000 2.179 74 I HA -0.571 3.639 4.170 0.065 0.000 0.242 74 I C 1.492 177.655 176.117 0.077 0.000 1.088 74 I CA 4.505 65.832 61.300 0.045 0.000 1.357 74 I CB -0.059 37.938 38.000 -0.006 0.000 1.051 74 I HN -0.017 8.199 8.210 0.010 0.000 0.409 75 M N 0.808 120.436 119.600 0.046 0.000 2.082 75 M HA -0.499 4.010 4.480 0.049 0.000 0.258 75 M C 1.643 177.981 176.300 0.063 0.000 1.069 75 M CA 3.040 58.367 55.300 0.047 0.000 1.102 75 M CB -0.361 32.255 32.600 0.026 0.000 1.336 75 M HN -0.310 7.998 8.290 0.031 0.000 0.404 76 L N -3.041 118.214 121.223 0.054 0.000 2.056 76 L HA -0.456 3.895 4.340 0.018 0.000 0.207 76 L C 2.057 178.992 176.870 0.108 0.000 1.078 76 L CA 2.968 57.839 54.840 0.052 0.000 0.749 76 L CB -0.654 41.419 42.059 0.024 0.000 0.901 76 L HN -0.230 8.027 8.230 0.046 0.000 0.433 77 H N 0.245 119.332 119.070 0.029 0.000 2.352 77 H HA -0.301 4.273 4.556 0.029 0.000 0.299 77 H C 2.217 177.566 175.328 0.036 0.000 1.097 77 H CA 3.731 59.795 56.048 0.026 0.000 1.311 77 H CB 0.023 29.787 29.762 0.004 0.000 1.377 77 H HN -0.124 8.281 8.280 0.208 0.000 0.504 78 V N -0.339 119.580 119.914 0.009 0.000 2.358 78 V HA -0.493 3.703 4.120 -0.126 -0.152 0.246 78 V C 1.820 177.892 176.094 -0.036 0.000 1.047 78 V CA 4.173 66.446 62.300 -0.045 0.000 1.035 78 V CB -0.192 31.650 31.823 0.030 0.000 0.658 78 V HN -0.163 8.089 8.190 0.104 0.000 0.452 79 H N 0.020 119.048 119.070 -0.069 0.000 2.352 79 H HA -0.284 4.436 4.556 -0.057 -0.198 0.299 79 H C 1.755 177.030 175.328 -0.089 0.000 1.097 79 H CA 3.076 59.087 56.048 -0.063 0.000 1.311 79 H CB 0.273 30.013 29.762 -0.036 0.000 1.377 79 H HN -0.579 7.801 8.280 0.166 0.000 0.504 80 Q N -2.742 117.067 119.800 0.014 0.000 2.123 80 Q HA -0.183 4.145 4.340 -0.020 0.000 0.199 80 Q C 1.247 177.154 176.000 -0.155 0.000 0.966 80 Q CA 2.101 57.872 55.803 -0.053 0.000 0.845 80 Q CB 0.585 29.315 28.738 -0.014 0.000 0.907 80 Q HN -0.281 8.013 8.270 0.041 0.000 0.439 81 N N -3.552 114.985 118.700 -0.271 0.000 2.368 81 N HA 0.024 4.643 4.740 -0.201 0.000 0.178 81 N C 0.523 175.920 175.510 -0.189 0.000 1.076 81 N CA -0.055 52.823 53.050 -0.287 0.000 0.889 81 N CB 1.389 39.520 38.487 -0.593 0.000 1.040 81 N HN -0.172 8.012 8.380 -0.327 0.000 0.463 82 G N -1.142 107.554 108.800 -0.173 0.000 2.234 82 G HA2 -0.365 3.535 3.960 -0.116 0.000 0.235 82 G HA3 -0.365 3.536 3.960 -0.099 0.000 0.235 82 G C -1.975 172.880 174.900 -0.075 0.000 0.997 82 G CA 0.401 45.434 45.100 -0.113 0.000 0.623 82 G HN 0.272 8.353 8.290 -0.188 0.097 0.514 83 V N -0.203 119.662 119.914 -0.082 0.000 3.147 83 V HA 0.782 5.095 4.120 -0.012 -0.200 0.299 83 V C -2.117 173.986 176.094 0.015 0.000 1.302 83 V CA -2.173 60.113 62.300 -0.024 0.000 1.015 83 V CB 2.864 34.685 31.823 -0.004 0.000 1.086 83 V HN -0.579 7.464 8.190 -0.134 0.067 0.437 84 G N 4.037 112.873 108.800 0.059 0.000 2.673 84 G HA2 0.429 4.511 3.960 0.204 0.000 0.292 84 G HA3 0.429 4.509 3.960 0.200 0.000 0.292 84 G C -2.888 172.027 174.900 0.026 0.000 1.450 84 G CA -0.217 44.964 45.100 0.135 0.000 0.837 84 G HN -0.271 8.038 8.290 0.032 0.000 0.505 85 V N 0.150 120.064 119.914 -0.001 0.000 2.461 85 V HA 0.079 4.305 4.120 -0.061 -0.143 0.275 85 V C -0.242 175.768 176.094 -0.141 0.000 1.047 85 V CA 0.288 62.550 62.300 -0.064 0.000 0.955 85 V CB 0.576 32.366 31.823 -0.054 0.000 0.988 85 V HN 0.362 8.561 8.190 0.015 0.000 0.471 86 C N 6.937 126.082 119.300 -0.258 0.000 2.527 86 C HA 0.078 4.269 4.460 -0.448 0.000 0.280 86 C C -0.290 174.519 174.990 -0.302 0.000 1.353 86 C CA 0.558 59.252 59.018 -0.540 0.000 1.749 86 C CB 1.541 28.460 27.740 -1.368 0.000 2.088 86 C HN 0.677 8.767 8.230 -0.233 0.000 0.508 87 G N -3.509 105.241 108.800 -0.082 0.000 2.328 87 G HA2 0.024 3.937 3.960 -0.079 0.000 0.295 87 G HA3 0.024 4.128 3.960 0.239 0.000 0.295 87 G C -3.405 171.420 174.900 -0.125 0.000 1.413 87 G CA 0.001 45.105 45.100 0.006 0.000 0.817 87 G HN -0.950 7.292 8.290 -0.080 0.000 0.546 88 V N 0.090 119.673 119.914 -0.553 0.000 2.577 88 V HA 0.845 5.113 4.120 -0.106 -0.212 0.303 88 V C -1.115 174.576 176.094 -0.671 0.000 1.042 88 V CA -1.500 60.579 62.300 -0.368 0.000 0.872 88 V CB 2.869 34.583 31.823 -0.183 0.000 0.998 88 V HN 0.254 7.982 8.190 -0.770 0.000 0.423 89 Y N 4.252 124.639 120.300 0.145 0.000 2.689 89 Y HA 0.306 4.921 4.550 0.109 0.000 0.333 89 Y C -1.217 174.783 175.900 0.167 0.000 1.190 89 Y CA -1.885 56.295 58.100 0.132 0.000 1.063 89 Y CB 3.833 42.362 38.460 0.116 0.000 1.294 89 Y HN 0.542 8.943 8.280 0.202 0.000 0.466 90 T N -2.497 112.241 114.554 0.307 0.000 2.855 90 T HA -0.034 4.481 4.350 0.276 0.000 0.314 90 T C 0.699 175.552 174.700 0.255 0.000 1.077 90 T CA -0.324 61.931 62.100 0.258 0.000 1.095 90 T CB 0.883 69.859 68.868 0.180 0.000 0.987 90 T HN 0.096 8.513 8.240 0.294 0.000 0.546 91 Y N 4.727 125.053 120.300 0.044 0.000 2.069 91 Y HA -0.619 3.655 4.550 -0.459 0.000 0.278 91 Y C 1.469 177.272 175.900 -0.162 0.000 1.175 91 Y CA 5.011 62.966 58.100 -0.240 0.000 1.134 91 Y CB -0.143 38.125 38.460 -0.319 0.000 0.965 91 Y HN 0.926 9.412 8.280 0.343 0.000 0.498 92 E N -3.500 116.644 120.200 -0.094 0.000 2.152 92 E HA -0.223 4.072 4.350 -0.394 -0.181 0.192 92 E C 2.455 178.962 176.600 -0.154 0.000 0.983 92 E CA 3.187 59.465 56.400 -0.204 0.000 0.818 92 E CB -0.704 28.957 29.700 -0.066 0.000 0.758 92 E HN 0.427 8.832 8.360 0.076 0.000 0.467 93 V N 0.732 120.607 119.914 -0.064 0.000 2.379 93 V HA -0.446 3.597 4.120 -0.128 0.000 0.245 93 V C 1.486 177.481 176.094 -0.165 0.000 1.044 93 V CA 4.028 66.271 62.300 -0.096 0.000 1.036 93 V CB -0.191 31.624 31.823 -0.015 0.000 0.664 93 V HN -0.721 7.469 8.190 0.000 0.000 0.453 94 A N 0.125 122.923 122.820 -0.037 0.000 1.908 94 A HA -0.436 3.908 4.320 0.039 0.000 0.218 94 A C 1.754 179.278 177.584 -0.101 0.000 1.181 94 A CA 3.634 55.682 52.037 0.018 0.000 0.627 94 A CB -0.871 18.234 19.000 0.175 0.000 0.818 94 A HN 0.300 8.475 8.150 0.042 0.000 0.445 95 E N -2.301 117.767 120.200 -0.219 0.000 2.118 95 E HA -0.336 3.895 4.350 -0.199 0.000 0.195 95 E C 2.664 179.156 176.600 -0.179 0.000 0.992 95 E CA 2.886 59.143 56.400 -0.238 0.000 0.804 95 E CB -0.155 29.330 29.700 -0.358 0.000 0.741 95 E HN -0.268 7.919 8.360 -0.289 0.000 0.458 96 T N 2.017 116.459 114.554 -0.187 0.000 2.737 96 T HA -0.335 3.923 4.350 -0.153 0.000 0.265 96 T C 1.804 176.380 174.700 -0.206 0.000 1.038 96 T CA 4.826 66.821 62.100 -0.175 0.000 1.144 96 T CB -0.344 68.424 68.868 -0.167 0.000 0.866 96 T HN -0.490 7.529 8.240 -0.195 0.103 0.434 97 K N 1.567 121.816 120.400 -0.252 0.000 2.063 97 K HA -0.238 3.849 4.320 -0.388 0.000 0.208 97 K C 2.398 178.892 176.600 -0.177 0.000 1.048 97 K CA 2.714 58.821 56.287 -0.299 0.000 0.928 97 K CB -0.606 31.703 32.500 -0.318 0.000 0.713 97 K HN -0.321 7.768 8.250 -0.268 0.000 0.442 98 V N 0.019 119.892 119.914 -0.068 0.000 2.287 98 V HA -0.441 3.700 4.120 0.035 0.000 0.248 98 V C 1.984 178.025 176.094 -0.088 0.000 1.053 98 V CA 4.084 66.369 62.300 -0.025 0.000 1.027 98 V CB -0.205 31.611 31.823 -0.011 0.000 0.646 98 V HN -0.047 8.104 8.190 -0.065 0.000 0.447 99 A N -1.958 120.792 122.820 -0.117 0.000 1.902 99 A HA -0.412 3.858 4.320 -0.083 0.000 0.217 99 A C 2.042 179.529 177.584 -0.163 0.000 1.181 99 A CA 3.311 55.280 52.037 -0.114 0.000 0.623 99 A CB -0.846 18.090 19.000 -0.107 0.000 0.818 99 A HN -0.372 7.704 8.150 -0.123 0.000 0.443 100 Q N -1.380 118.263 119.800 -0.263 0.000 2.124 100 Q HA -0.363 3.813 4.340 -0.273 0.000 0.202 100 Q C 2.831 178.445 176.000 -0.644 0.000 0.977 100 Q CA 3.251 58.797 55.803 -0.428 0.000 0.850 100 Q CB 0.035 28.453 28.738 -0.533 0.000 0.901 100 Q HN -0.323 7.789 8.270 -0.263 0.000 0.429 101 V N 0.896 120.466 119.914 -0.573 0.000 2.307 101 V HA -0.482 3.297 4.120 -0.568 0.000 0.245 101 V C 1.865 177.911 176.094 -0.079 0.000 1.045 101 V CA 4.255 66.333 62.300 -0.370 0.000 1.024 101 V CB -0.236 31.530 31.823 -0.096 0.000 0.651 101 V HN -0.201 7.716 8.190 -0.455 0.000 0.449 102 I N 0.689 121.230 120.570 -0.049 0.000 2.179 102 I HA -0.383 3.826 4.170 0.064 0.000 0.242 102 I C 2.155 178.295 176.117 0.038 0.000 1.088 102 I CA 1.583 62.896 61.300 0.022 0.000 1.357 102 I CB -1.545 36.458 38.000 0.005 0.000 1.051 102 I HN -0.314 7.848 8.210 -0.080 0.000 0.409 103 D N -0.356 120.043 120.400 -0.002 0.000 2.092 103 D HA -0.379 4.281 4.640 0.033 0.000 0.193 103 D C 2.317 178.690 176.300 0.120 0.000 0.994 103 D CA 3.694 57.713 54.000 0.032 0.000 0.828 103 D CB -0.009 40.792 40.800 0.001 0.000 0.963 103 D HN -0.212 8.130 8.370 -0.047 0.000 0.450 104 S N -0.062 115.733 115.700 0.159 0.000 2.356 104 S HA -0.442 4.310 4.470 0.469 0.000 0.223 104 S C 2.096 177.009 174.600 0.521 0.000 1.032 104 S CA 3.201 61.651 58.200 0.415 0.000 1.005 104 S CB -0.317 63.178 63.200 0.491 0.000 0.867 104 S HN -0.503 7.833 8.310 0.043 0.000 0.449 105 A N 2.003 125.073 122.820 0.417 0.000 1.883 105 A HA -0.348 4.181 4.320 0.349 0.000 0.217 105 A C 2.210 179.859 177.584 0.109 0.000 1.186 105 A CA 3.214 55.456 52.037 0.340 0.000 0.624 105 A CB -0.630 18.582 19.000 0.354 0.000 0.822 105 A HN 0.185 8.531 8.150 0.325 0.000 0.444 106 R N -2.935 117.622 120.500 0.095 0.000 2.092 106 R HA -0.167 4.162 4.340 -0.018 0.000 0.231 106 R C 3.407 179.692 176.300 -0.024 0.000 1.119 106 R CA 1.727 57.835 56.100 0.013 0.000 0.970 106 R CB -0.543 29.766 30.300 0.014 0.000 0.864 106 R HN -0.167 8.172 8.270 0.114 0.000 0.440 107 R N -1.458 119.062 120.500 0.033 0.000 2.237 107 R HA -0.175 4.125 4.340 -0.067 0.000 0.219 107 R C 1.529 177.725 176.300 -0.172 0.000 1.080 107 R CA 2.496 58.574 56.100 -0.036 0.000 0.995 107 R CB -0.357 29.949 30.300 0.010 0.000 0.875 107 R HN -0.341 7.987 8.270 0.097 0.000 0.462 108 H N -3.038 115.899 119.070 -0.222 0.000 2.517 108 H HA 0.179 4.531 4.556 -0.340 0.000 0.282 108 H C -1.436 173.392 175.328 -0.833 0.000 1.023 108 H CA -0.343 55.422 56.048 -0.471 0.000 1.169 108 H CB -0.272 29.113 29.762 -0.628 0.000 1.454 108 H HN -0.755 7.428 8.280 0.080 0.145 0.556 109 Q N -4.130 115.413 119.800 -0.428 0.000 2.468 109 Q HA -0.368 3.905 4.340 -0.229 -0.071 0.289 109 Q C -0.977 174.761 176.000 -0.435 0.000 1.299 109 Q CA 1.493 57.074 55.803 -0.370 0.000 0.838 109 Q CB -2.729 25.839 28.738 -0.283 0.000 1.195 109 Q HN -0.325 7.589 8.270 -0.271 0.193 0.456 110 H N -2.105 116.888 119.070 -0.129 0.000 2.622 110 H HA 0.371 4.885 4.556 -0.070 0.000 0.363 110 H C -1.818 173.500 175.328 -0.017 0.000 1.151 110 H CA -2.978 53.010 56.048 -0.100 0.000 1.184 110 H CB 1.211 30.845 29.762 -0.214 0.000 1.643 110 H HN -0.243 7.868 8.280 -0.282 0.000 0.531 111 P HA 0.060 4.524 4.420 0.074 0.000 0.261 111 P C -0.624 176.769 177.300 0.154 0.000 1.352 111 P CA -0.331 62.838 63.100 0.115 0.000 0.891 111 P CB 0.440 32.196 31.700 0.092 0.000 1.383 112 L N 2.023 123.366 121.223 0.200 0.000 2.747 112 L HA -0.282 4.323 4.340 0.181 -0.156 0.286 112 L C -1.052 175.906 176.870 0.148 0.000 1.216 112 L CA 0.876 55.835 54.840 0.199 0.000 0.930 112 L CB -0.132 42.101 42.059 0.289 0.000 1.216 112 L HN -0.747 7.552 8.230 0.235 0.072 0.486 113 Q N 7.224 127.094 119.800 0.116 0.000 2.241 113 Q HA 0.172 4.561 4.340 0.081 0.000 0.254 113 Q C -2.081 173.964 176.000 0.076 0.000 0.917 113 Q CA -0.640 55.214 55.803 0.085 0.000 0.919 113 Q CB 2.226 31.006 28.738 0.071 0.000 1.237 113 Q HN 0.525 8.863 8.270 0.114 0.000 0.434 114 C N 4.496 123.836 119.300 0.066 0.000 2.686 114 C HA 0.996 5.682 4.460 0.059 -0.190 0.318 114 C C -1.438 173.584 174.990 0.054 0.000 1.160 114 C CA -1.542 57.514 59.018 0.063 0.000 1.396 114 C CB 2.912 30.697 27.740 0.076 0.000 1.924 114 C HN 0.335 8.601 8.230 0.061 0.000 0.471 115 T N 6.809 121.399 114.554 0.059 0.000 2.647 115 T HA 0.464 4.846 4.350 0.054 0.000 0.295 115 T C -2.349 172.404 174.700 0.088 0.000 1.126 115 T CA -1.366 60.771 62.100 0.063 0.000 1.040 115 T CB 1.406 70.309 68.868 0.058 0.000 1.472 115 T HN 0.640 8.915 8.240 0.059 0.000 0.500 116 M N -2.139 117.529 119.600 0.113 0.000 2.520 116 M HA 0.883 5.641 4.480 0.167 -0.178 0.283 116 M C -2.167 174.267 176.300 0.224 0.000 1.237 116 M CA -1.217 54.191 55.300 0.180 0.000 0.885 116 M CB 4.756 37.479 32.600 0.206 0.000 1.727 116 M HN -0.061 8.294 8.290 0.108 0.000 0.468 117 E N 0.740 121.083 120.200 0.238 0.000 2.383 117 E HA 0.432 4.904 4.350 0.203 0.000 0.275 117 E C -2.128 174.462 176.600 -0.017 0.000 0.918 117 E CA -2.220 54.273 56.400 0.155 0.000 0.764 117 E CB 4.619 34.354 29.700 0.059 0.000 1.252 117 E HN 0.510 9.006 8.360 0.226 0.000 0.449 118 K N 3.391 123.595 120.400 -0.327 0.000 2.524 118 K HA -0.352 2.999 4.320 -1.616 0.000 0.279 118 K C -0.069 176.316 176.600 -0.358 0.000 0.993 118 K CA 1.493 57.298 56.287 -0.803 0.000 1.030 118 K CB 0.237 32.380 32.500 -0.596 0.000 0.891 118 K HN 0.261 8.406 8.250 -0.176 0.000 0.488 119 D N 0.000 120.209 120.400 -0.318 0.000 6.856 119 D HA 0.000 4.577 4.640 -0.105 0.000 0.175 119 D CA 0.000 53.914 54.000 -0.142 0.000 0.868 119 D CB 0.000 40.749 40.800 -0.085 0.000 0.688 119 D HN 0.000 8.024 8.370 -0.406 0.102 0.683