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 2b1w_1_A DATA FIRST_RESID 12 DATA SEQUENCE GAMESHPHIQ LLKSNRELLV THIRNTQCLV DNLLKNDYFS AEDAEIVCAC DATA SEQUENCE PTQPDKVRKI LDLVQSKGEE VSEFFLYLLQ QLADAYVDLR PWLLEIGFS 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 12 G C 0.000 174.896 174.900 -0.006 0.000 0.946 12 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 13 A N 0.605 123.420 122.820 -0.009 0.000 2.832 13 A HA -0.261 4.055 4.320 -0.008 0.000 0.280 13 A C -0.272 177.308 177.584 -0.006 0.000 1.464 13 A CA 0.778 52.812 52.037 -0.006 0.000 0.804 13 A CB -1.007 17.994 19.000 0.001 0.000 1.020 13 A HN 0.456 8.599 8.150 -0.011 0.000 0.563 14 M N -6.307 113.275 119.600 -0.029 0.000 2.899 14 M HA -0.483 3.920 4.480 -0.130 0.000 0.195 14 M C -0.756 175.537 176.300 -0.012 0.000 0.603 14 M CA 0.658 55.919 55.300 -0.065 0.000 0.712 14 M CB -0.983 31.594 32.600 -0.038 0.000 2.569 14 M HN 0.053 8.291 8.290 -0.035 0.031 0.406 15 E N -2.931 117.280 120.200 0.020 0.000 3.498 15 E HA -0.420 3.957 4.350 0.045 0.000 0.442 15 E C -0.063 176.602 176.600 0.109 0.000 1.565 15 E CA 2.402 58.843 56.400 0.068 0.000 1.284 15 E CB -1.280 28.474 29.700 0.089 0.000 1.343 15 E HN -0.131 8.047 8.360 0.002 0.182 0.403 16 S N 1.679 117.504 115.700 0.207 0.000 2.112 16 S HA 0.156 4.685 4.470 0.099 0.000 0.151 16 S C -2.005 172.695 174.600 0.167 0.000 1.723 16 S CA -0.200 58.088 58.200 0.147 0.000 1.263 16 S CB 0.480 63.726 63.200 0.076 0.000 1.194 16 S HN 0.013 8.516 8.310 0.323 0.000 0.419 17 H N 1.852 120.925 119.070 0.004 0.000 2.535 17 H HA 0.514 5.078 4.556 0.014 0.000 0.232 17 H C -2.110 173.213 175.328 -0.008 0.000 1.405 17 H CA -2.577 53.475 56.048 0.006 0.000 1.224 17 H CB 0.351 30.118 29.762 0.009 0.000 1.763 17 H HN -0.394 8.021 8.280 0.226 0.000 0.529 18 P HA 0.144 4.536 4.420 -0.048 0.000 0.206 18 P C 0.375 177.628 177.300 -0.078 0.000 1.198 18 P CA 1.132 64.181 63.100 -0.085 0.000 0.902 18 P CB 0.881 32.433 31.700 -0.246 0.000 0.740 19 H N -2.346 116.745 119.070 0.034 0.000 2.395 19 H HA -0.199 4.398 4.556 0.068 0.000 0.299 19 H C 2.351 177.695 175.328 0.026 0.000 1.070 19 H CA 4.239 60.312 56.048 0.043 0.000 1.356 19 H CB 0.107 29.890 29.762 0.035 0.000 1.401 19 H HN -0.792 7.573 8.280 -0.071 -0.128 0.524 20 I N -2.462 118.175 120.570 0.112 0.000 2.208 20 I HA -0.568 3.615 4.170 0.022 0.000 0.245 20 I C 1.701 177.836 176.117 0.030 0.000 1.097 20 I CA 3.862 65.176 61.300 0.022 0.000 1.363 20 I CB -0.698 37.253 38.000 -0.082 0.000 1.051 20 I HN -0.007 8.627 8.210 0.106 -0.360 0.413 21 Q N -0.995 118.838 119.800 0.054 0.000 2.079 21 Q HA -0.284 4.092 4.340 0.060 0.000 0.200 21 Q C 2.310 178.347 176.000 0.062 0.000 0.974 21 Q CA 3.019 58.863 55.803 0.068 0.000 0.840 21 Q CB -0.616 28.181 28.738 0.098 0.000 0.898 21 Q HN -0.137 8.160 8.270 0.057 0.008 0.430 22 L N 0.703 121.977 121.223 0.084 0.000 1.989 22 L HA -0.334 4.057 4.340 0.086 0.000 0.211 22 L C 1.522 178.441 176.870 0.081 0.000 1.071 22 L CA 3.464 58.365 54.840 0.102 0.000 0.749 22 L CB -0.478 41.680 42.059 0.166 0.000 0.890 22 L HN -0.774 7.447 8.230 0.089 0.063 0.431 23 L N -2.475 118.802 121.223 0.090 0.000 2.042 23 L HA -0.405 3.982 4.340 0.078 0.000 0.210 23 L C 2.389 179.266 176.870 0.011 0.000 1.076 23 L CA 4.293 59.169 54.840 0.060 0.000 0.749 23 L CB -0.642 41.446 42.059 0.048 0.000 0.893 23 L HN 0.462 8.757 8.230 0.109 0.000 0.432 24 K N -1.716 118.687 120.400 0.005 0.000 2.148 24 K HA -0.234 4.073 4.320 -0.021 0.000 0.204 24 K C 2.570 179.156 176.600 -0.024 0.000 1.050 24 K CA 2.894 59.173 56.287 -0.013 0.000 0.942 24 K CB -0.639 31.855 32.500 -0.010 0.000 0.724 24 K HN -0.609 7.652 8.250 0.018 0.000 0.446 25 S N 1.285 116.975 115.700 -0.018 0.000 2.371 25 S HA -0.214 4.229 4.470 -0.044 0.000 0.224 25 S C 1.023 175.587 174.600 -0.060 0.000 1.029 25 S CA 3.463 61.641 58.200 -0.037 0.000 0.978 25 S CB 0.303 63.486 63.200 -0.027 0.000 0.833 25 S HN -0.326 7.985 8.310 0.001 0.000 0.466 26 N N -1.604 117.056 118.700 -0.066 0.000 2.558 26 N HA 0.140 4.806 4.740 -0.123 0.000 0.281 26 N C 0.006 175.441 175.510 -0.124 0.000 1.219 26 N CA -1.204 51.773 53.050 -0.121 0.000 0.942 26 N CB -0.098 38.278 38.487 -0.186 0.000 1.241 26 N HN -0.309 8.047 8.380 -0.040 0.000 0.511 27 R N 0.688 121.135 120.500 -0.088 0.000 2.083 27 R HA -0.326 4.057 4.340 -0.066 -0.082 0.237 27 R C 1.800 178.035 176.300 -0.108 0.000 1.137 27 R CA 3.536 59.588 56.100 -0.079 0.000 0.951 27 R CB -0.410 29.856 30.300 -0.057 0.000 0.851 27 R HN -0.655 7.473 8.270 -0.073 0.098 0.434 28 E N -1.469 118.663 120.200 -0.113 0.000 2.110 28 E HA -0.305 3.986 4.350 -0.098 0.000 0.193 28 E C 2.442 178.931 176.600 -0.185 0.000 0.988 28 E CA 2.657 58.985 56.400 -0.120 0.000 0.804 28 E CB -1.042 28.598 29.700 -0.099 0.000 0.745 28 E HN 0.162 8.461 8.360 -0.102 0.000 0.458 29 L N -0.949 120.126 121.223 -0.246 0.000 2.005 29 L HA -0.303 3.836 4.340 -0.335 0.000 0.207 29 L C 1.558 177.995 176.870 -0.721 0.000 1.072 29 L CA 2.976 57.577 54.840 -0.398 0.000 0.744 29 L CB 0.071 41.896 42.059 -0.390 0.000 0.895 29 L HN -0.471 7.518 8.230 -0.209 0.115 0.433 30 L N -2.641 118.277 121.223 -0.508 0.000 2.109 30 L HA -0.143 3.721 4.340 -0.793 0.000 0.207 30 L C 3.388 180.158 176.870 -0.167 0.000 1.086 30 L CA 2.709 57.329 54.840 -0.367 0.000 0.760 30 L CB -0.558 41.518 42.059 0.029 0.000 0.910 30 L HN -0.347 7.690 8.230 -0.321 0.000 0.437 31 V N 0.398 120.234 119.914 -0.131 0.000 2.332 31 V HA -0.497 3.745 4.120 -0.013 -0.130 0.248 31 V C 1.595 177.670 176.094 -0.032 0.000 1.055 31 V CA 4.020 66.288 62.300 -0.053 0.000 1.038 31 V CB -0.087 31.703 31.823 -0.055 0.000 0.651 31 V HN 0.508 8.498 8.190 -0.160 0.105 0.450 32 T N -1.678 112.828 114.554 -0.078 0.000 2.951 32 T HA -0.258 4.087 4.350 -0.008 0.000 0.268 32 T C 1.250 175.989 174.700 0.064 0.000 1.073 32 T CA 2.493 64.578 62.100 -0.026 0.000 1.134 32 T CB -0.279 68.558 68.868 -0.052 0.000 0.884 32 T HN -0.707 7.444 8.240 -0.149 0.000 0.479 33 H N -0.223 118.862 119.070 0.025 0.000 2.362 33 H HA -0.351 4.222 4.556 0.028 0.000 0.294 33 H C 0.750 176.106 175.328 0.046 0.000 1.113 33 H CA 2.242 58.316 56.048 0.044 0.000 1.253 33 H CB 0.370 30.186 29.762 0.090 0.000 1.363 33 H HN -0.401 7.685 8.280 -0.036 0.172 0.494 34 I N -6.401 114.276 120.570 0.178 0.000 2.856 34 I HA -0.020 4.199 4.170 0.082 0.000 0.270 34 I C -1.287 174.873 176.117 0.071 0.000 0.962 34 I CA 0.641 62.003 61.300 0.104 0.000 1.806 34 I CB 1.084 39.141 38.000 0.095 0.000 2.029 34 I HN -0.788 7.519 8.210 0.177 0.009 0.345 35 R N -1.291 119.254 120.500 0.074 0.000 2.306 35 R HA 0.176 4.531 4.340 0.024 0.000 0.183 35 R C 1.168 177.483 176.300 0.026 0.000 0.937 35 R CA 0.032 56.153 56.100 0.036 0.000 1.118 35 R CB 1.171 31.482 30.300 0.019 0.000 1.224 35 R HN 0.217 8.551 8.270 0.106 0.000 0.597 36 N N -1.660 117.068 118.700 0.047 0.000 1.904 36 N HA -0.426 4.346 4.740 0.054 0.000 0.217 36 N C 0.349 175.845 175.510 -0.024 0.000 1.020 36 N CA 2.919 55.986 53.050 0.028 0.000 3.606 36 N CB -1.435 37.065 38.487 0.022 0.000 0.733 36 N HN 0.330 8.756 8.380 0.078 0.000 0.351 37 T N 1.770 116.301 114.554 -0.038 0.000 2.869 37 T HA -0.440 3.876 4.350 -0.058 0.000 0.270 37 T C 1.128 175.755 174.700 -0.123 0.000 1.082 37 T CA 3.717 65.776 62.100 -0.067 0.000 1.123 37 T CB -0.237 68.596 68.868 -0.059 0.000 0.856 37 T HN 0.251 8.361 8.240 -0.023 0.116 0.499 38 Q N -0.846 118.860 119.800 -0.157 0.000 2.234 38 Q HA -0.247 3.831 4.340 -0.437 0.000 0.206 38 Q C 2.280 178.124 176.000 -0.261 0.000 0.980 38 Q CA 2.721 58.330 55.803 -0.322 0.000 0.869 38 Q CB -0.802 27.746 28.738 -0.317 0.000 0.912 38 Q HN 0.465 8.622 8.270 -0.104 0.050 0.436 39 C N -3.060 116.165 119.300 -0.126 0.000 2.413 39 C HA -0.188 4.422 4.460 -0.046 -0.178 0.276 39 C C 1.767 176.705 174.990 -0.087 0.000 1.236 39 C CA 3.021 61.990 59.018 -0.081 0.000 1.735 39 C CB -0.076 27.622 27.740 -0.071 0.000 2.031 39 C HN 0.425 8.449 8.230 -0.099 0.146 0.474 40 L N -1.376 119.792 121.223 -0.092 0.000 2.109 40 L HA -0.090 4.207 4.340 -0.071 0.000 0.207 40 L C 2.069 178.896 176.870 -0.071 0.000 1.086 40 L CA 2.805 57.602 54.840 -0.072 0.000 0.760 40 L CB -1.162 40.866 42.059 -0.051 0.000 0.910 40 L HN -0.789 7.384 8.230 -0.095 0.000 0.437 41 V N -2.684 117.157 119.914 -0.122 0.000 2.358 41 V HA -0.518 3.558 4.120 -0.072 0.000 0.246 41 V C 1.493 177.541 176.094 -0.077 0.000 1.047 41 V CA 3.848 66.073 62.300 -0.124 0.000 1.035 41 V CB -0.584 31.112 31.823 -0.212 0.000 0.658 41 V HN -0.791 7.302 8.190 -0.161 0.000 0.452 42 D N -0.215 120.140 120.400 -0.076 0.000 2.219 42 D HA -0.402 4.327 4.640 0.148 0.000 0.205 42 D C 2.011 178.345 176.300 0.056 0.000 0.970 42 D CA 3.193 57.249 54.000 0.094 0.000 0.851 42 D CB -0.919 40.054 40.800 0.288 0.000 0.943 42 D HN -0.116 8.153 8.370 -0.169 0.000 0.488 43 N N -0.072 118.629 118.700 0.001 0.000 2.216 43 N HA -0.206 4.520 4.740 -0.023 0.000 0.183 43 N C 1.973 177.492 175.510 0.014 0.000 1.017 43 N CA 2.808 55.843 53.050 -0.025 0.000 0.861 43 N CB 0.411 38.842 38.487 -0.093 0.000 0.986 43 N HN -0.466 7.781 8.380 -0.025 0.118 0.428 44 L N -1.860 119.375 121.223 0.022 0.000 2.179 44 L HA 0.054 4.430 4.340 0.060 0.000 0.208 44 L C 1.436 178.333 176.870 0.046 0.000 1.096 44 L CA 3.161 58.026 54.840 0.040 0.000 0.779 44 L CB -0.730 41.344 42.059 0.026 0.000 0.922 44 L HN -0.015 8.020 8.230 0.001 0.195 0.443 45 L N -0.653 120.597 121.223 0.045 0.000 1.989 45 L HA -0.299 4.075 4.340 0.056 0.000 0.211 45 L C 1.794 178.702 176.870 0.064 0.000 1.071 45 L CA 3.349 58.224 54.840 0.060 0.000 0.749 45 L CB -0.809 41.299 42.059 0.082 0.000 0.890 45 L HN 0.253 8.394 8.230 0.034 0.109 0.431 46 K N -1.590 118.846 120.400 0.060 0.000 2.116 46 K HA -0.138 4.216 4.320 0.057 0.000 0.203 46 K C 1.741 178.386 176.600 0.076 0.000 1.052 46 K CA 1.642 57.964 56.287 0.058 0.000 0.952 46 K CB 0.369 32.893 32.500 0.040 0.000 0.729 46 K HN -0.217 7.982 8.250 0.055 0.083 0.446 47 N N -3.180 115.574 118.700 0.090 0.000 2.282 47 N HA 0.031 4.868 4.740 0.161 0.000 0.185 47 N C -0.950 174.648 175.510 0.146 0.000 1.099 47 N CA 0.357 53.491 53.050 0.140 0.000 0.878 47 N CB 1.051 39.683 38.487 0.242 0.000 0.993 47 N HN -0.007 8.305 8.380 0.074 0.112 0.481 48 D N -3.900 116.565 120.400 0.108 0.000 2.945 48 D HA -0.350 4.472 4.640 0.091 -0.128 0.225 48 D C -1.099 175.320 176.300 0.197 0.000 1.158 48 D CA 1.856 55.934 54.000 0.130 0.000 0.805 48 D CB -2.217 38.666 40.800 0.138 0.000 1.098 48 D HN 0.161 8.480 8.370 0.084 0.102 0.426 49 Y N -10.955 109.325 120.300 -0.033 0.000 2.749 49 Y HA 0.116 4.617 4.550 -0.081 0.000 0.314 49 Y C -1.056 174.731 175.900 -0.188 0.000 0.910 49 Y CA -0.451 57.564 58.100 -0.141 0.000 1.004 49 Y CB 0.310 38.630 38.460 -0.233 0.000 1.436 49 Y HN -0.402 7.766 8.280 -0.122 0.039 0.576 50 F N 3.362 123.030 119.950 -0.470 0.000 2.818 50 F HA 0.043 4.607 4.527 -0.225 -0.172 0.303 50 F C -0.275 175.445 175.800 -0.133 0.000 1.250 50 F CA 0.278 58.095 58.000 -0.306 0.000 1.409 50 F CB -2.072 36.712 39.000 -0.360 0.000 1.183 50 F HN -0.009 7.973 8.300 -0.530 0.000 0.534 51 S N -0.172 115.550 115.700 0.037 0.000 2.652 51 S HA 0.078 4.565 4.470 0.028 0.000 0.267 51 S C 1.031 175.649 174.600 0.030 0.000 1.201 51 S CA -1.504 56.715 58.200 0.031 0.000 0.996 51 S CB 1.850 65.065 63.200 0.025 0.000 1.054 51 S HN -0.416 7.761 8.310 0.004 0.134 0.561 52 A N -0.376 122.453 122.820 0.014 0.000 1.986 52 A HA -0.325 3.999 4.320 0.008 0.000 0.220 52 A C 2.228 179.821 177.584 0.016 0.000 1.171 52 A CA 3.332 55.374 52.037 0.009 0.000 0.640 52 A CB -0.642 18.357 19.000 -0.001 0.000 0.811 52 A HN 0.608 8.763 8.150 0.008 0.000 0.451 53 E N -2.165 118.046 120.200 0.018 0.000 2.047 53 E HA -0.404 3.955 4.350 0.015 0.000 0.191 53 E C 1.977 178.594 176.600 0.027 0.000 0.987 53 E CA 2.966 59.378 56.400 0.019 0.000 0.799 53 E CB -0.406 29.304 29.700 0.017 0.000 0.752 53 E HN -0.057 8.290 8.360 0.018 0.024 0.449 54 D N -0.449 119.973 120.400 0.037 0.000 2.117 54 D HA -0.253 4.415 4.640 0.046 0.000 0.197 54 D C 1.872 178.213 176.300 0.069 0.000 0.987 54 D CA 3.043 57.075 54.000 0.053 0.000 0.829 54 D CB 0.037 40.863 40.800 0.045 0.000 0.961 54 D HN -0.517 7.873 8.370 0.035 0.000 0.460 55 A N -0.552 122.306 122.820 0.064 0.000 1.883 55 A HA -0.388 3.972 4.320 0.067 0.000 0.217 55 A C 1.750 179.354 177.584 0.033 0.000 1.186 55 A CA 3.315 55.382 52.037 0.051 0.000 0.624 55 A CB -0.663 18.356 19.000 0.032 0.000 0.822 55 A HN 0.293 8.479 8.150 0.059 0.000 0.444 56 E N -0.981 119.233 120.200 0.024 0.000 2.077 56 E HA -0.299 4.058 4.350 0.012 0.000 0.193 56 E C 2.473 179.084 176.600 0.018 0.000 0.989 56 E CA 2.932 59.341 56.400 0.016 0.000 0.800 56 E CB 0.119 29.826 29.700 0.011 0.000 0.746 56 E HN -0.067 8.193 8.360 0.024 0.114 0.452 57 I N -1.564 119.020 120.570 0.023 0.000 2.142 57 I HA -0.347 3.833 4.170 0.016 0.000 0.240 57 I C 2.913 179.045 176.117 0.025 0.000 1.078 57 I CA 2.512 63.826 61.300 0.022 0.000 1.343 57 I CB -0.795 37.220 38.000 0.025 0.000 1.046 57 I HN -0.404 7.822 8.210 0.027 0.000 0.405 58 V N -0.025 119.911 119.914 0.036 0.000 2.453 58 V HA -0.503 3.637 4.120 0.033 0.000 0.247 58 V C 1.635 177.744 176.094 0.025 0.000 1.048 58 V CA 3.843 66.165 62.300 0.037 0.000 1.049 58 V CB -0.358 31.498 31.823 0.056 0.000 0.672 58 V HN -0.545 7.671 8.190 0.044 0.000 0.457 59 C N 0.104 119.416 119.300 0.021 0.000 2.401 59 C HA -0.382 4.270 4.460 0.010 -0.187 0.286 59 C C 1.351 176.345 174.990 0.007 0.000 1.332 59 C CA 2.444 61.469 59.018 0.012 0.000 1.795 59 C CB -1.378 26.367 27.740 0.008 0.000 1.922 59 C HN 0.179 8.407 8.230 0.026 0.018 0.520 60 A N 0.059 122.885 122.820 0.009 0.000 2.084 60 A HA -0.266 4.056 4.320 0.004 0.000 0.221 60 A C 1.077 178.664 177.584 0.005 0.000 1.161 60 A CA 2.627 54.667 52.037 0.006 0.000 0.653 60 A CB -0.724 18.281 19.000 0.008 0.000 0.802 60 A HN -0.182 7.931 8.150 0.013 0.045 0.457 61 C N -1.910 117.394 119.300 0.007 0.000 2.654 61 C HA 0.167 4.628 4.460 0.003 0.000 0.288 61 C C -0.905 174.086 174.990 0.001 0.000 1.578 61 C CA 1.413 60.434 59.018 0.004 0.000 1.941 61 C CB -1.013 26.732 27.740 0.008 0.000 1.856 61 C HN 0.023 8.216 8.230 0.010 0.042 0.706 62 P HA 0.226 4.643 4.420 -0.005 0.000 0.253 62 P C -1.700 175.596 177.300 -0.006 0.000 1.459 62 P CA -0.039 63.059 63.100 -0.002 0.000 0.908 62 P CB -1.109 30.591 31.700 0.000 0.000 1.470 63 T N -3.386 111.166 114.554 -0.005 0.000 0.541 63 T HA -0.614 3.864 4.350 -0.005 -0.130 0.774 63 T C 0.701 175.397 174.700 -0.007 0.000 0.992 63 T CA 1.487 63.583 62.100 -0.007 0.000 4.077 63 T CB -1.323 67.538 68.868 -0.012 0.000 2.303 63 T HN -0.501 7.614 8.240 -0.002 0.123 0.398 64 Q N 1.248 121.042 119.800 -0.010 0.000 2.046 64 Q HA -0.114 4.223 4.340 -0.006 0.000 0.200 64 Q C -0.383 175.607 176.000 -0.017 0.000 0.975 64 Q CA 4.779 60.576 55.803 -0.011 0.000 0.836 64 Q CB -1.365 27.366 28.738 -0.013 0.000 0.896 64 Q HN 0.554 8.817 8.270 -0.011 0.000 0.428 65 P HA -0.208 4.194 4.420 -0.030 0.000 0.216 65 P C 1.411 178.694 177.300 -0.027 0.000 1.153 65 P CA 2.799 65.882 63.100 -0.028 0.000 0.848 65 P CB -0.377 31.303 31.700 -0.033 0.000 0.787 66 D N -3.207 117.180 120.400 -0.022 0.000 2.183 66 D HA -0.303 4.324 4.640 -0.023 0.000 0.203 66 D C 1.829 178.119 176.300 -0.017 0.000 0.969 66 D CA 3.428 57.416 54.000 -0.019 0.000 0.842 66 D CB -0.182 40.610 40.800 -0.013 0.000 0.957 66 D HN -0.536 7.822 8.370 -0.020 0.000 0.484 67 K N 0.352 120.745 120.400 -0.011 0.000 2.103 67 K HA -0.256 4.069 4.320 0.008 0.000 0.207 67 K C 2.369 178.954 176.600 -0.025 0.000 1.048 67 K CA 2.530 58.815 56.287 -0.003 0.000 0.930 67 K CB -0.504 32.001 32.500 0.008 0.000 0.716 67 K HN -0.684 7.466 8.250 -0.010 0.094 0.444 68 V N -4.511 115.380 119.914 -0.039 0.000 2.427 68 V HA -0.358 3.714 4.120 -0.079 0.000 0.248 68 V C 1.327 177.367 176.094 -0.091 0.000 1.051 68 V CA 3.287 65.546 62.300 -0.067 0.000 1.048 68 V CB -0.735 31.052 31.823 -0.060 0.000 0.666 68 V HN -0.404 7.668 8.190 -0.031 0.098 0.456 69 R N 0.096 120.557 120.500 -0.065 0.000 2.103 69 R HA -0.417 3.881 4.340 -0.071 0.000 0.242 69 R C 1.794 178.036 176.300 -0.097 0.000 1.142 69 R CA 2.846 58.906 56.100 -0.067 0.000 0.960 69 R CB -0.996 29.282 30.300 -0.037 0.000 0.858 69 R HN -0.719 7.452 8.270 -0.048 0.071 0.439 70 K N -1.174 119.177 120.400 -0.080 0.000 2.103 70 K HA -0.258 4.025 4.320 -0.062 0.000 0.207 70 K C 2.183 178.643 176.600 -0.233 0.000 1.048 70 K CA 3.183 59.419 56.287 -0.084 0.000 0.930 70 K CB -0.525 31.971 32.500 -0.007 0.000 0.716 70 K HN -0.336 7.795 8.250 -0.054 0.086 0.444 71 I N -4.399 115.973 120.570 -0.331 0.000 2.202 71 I HA -0.272 3.065 4.170 -1.388 0.000 0.242 71 I C 1.790 177.523 176.117 -0.640 0.000 1.091 71 I CA 3.200 64.045 61.300 -0.758 0.000 1.368 71 I CB -0.428 37.245 38.000 -0.545 0.000 1.058 71 I HN -0.932 7.034 8.210 -0.209 0.118 0.410 72 L N -1.004 120.011 121.223 -0.346 0.000 2.141 72 L HA -0.260 3.925 4.340 -0.260 0.000 0.209 72 L C 2.380 179.105 176.870 -0.242 0.000 1.094 72 L CA 1.131 55.821 54.840 -0.251 0.000 0.763 72 L CB -2.534 39.434 42.059 -0.151 0.000 0.908 72 L HN -0.298 7.771 8.230 -0.269 0.000 0.437 73 D N 0.012 120.272 120.400 -0.234 0.000 2.123 73 D HA -0.258 4.217 4.640 -0.275 0.000 0.196 73 D C 1.916 178.108 176.300 -0.180 0.000 0.992 73 D CA 3.269 57.143 54.000 -0.211 0.000 0.833 73 D CB 0.185 40.910 40.800 -0.124 0.000 0.954 73 D HN 0.010 8.033 8.370 -0.229 0.209 0.455 74 L N -2.638 118.472 121.223 -0.188 0.000 2.156 74 L HA -0.166 4.171 4.340 -0.006 0.000 0.208 74 L C 1.871 178.695 176.870 -0.077 0.000 1.095 74 L CA 2.441 57.233 54.840 -0.080 0.000 0.770 74 L CB 0.175 42.251 42.059 0.028 0.000 0.914 74 L HN -0.627 7.430 8.230 -0.288 0.000 0.439 75 V N -1.554 118.255 119.914 -0.175 0.000 2.453 75 V HA -0.376 3.724 4.120 -0.034 0.000 0.247 75 V C 1.365 177.420 176.094 -0.065 0.000 1.048 75 V CA 2.335 64.574 62.300 -0.101 0.000 1.049 75 V CB 0.446 32.185 31.823 -0.139 0.000 0.672 75 V HN -0.491 7.437 8.190 -0.292 0.087 0.457 76 Q N -6.074 113.663 119.800 -0.105 0.000 2.223 76 Q HA -0.389 3.853 4.340 -0.162 0.000 0.150 76 Q C -0.756 175.221 176.000 -0.039 0.000 0.715 76 Q CA 2.402 58.150 55.803 -0.092 0.000 1.376 76 Q CB -1.398 27.314 28.738 -0.044 0.000 1.373 76 Q HN 0.729 8.803 8.270 -0.151 0.105 0.940 77 S N -4.543 111.141 115.700 -0.026 0.000 4.098 77 S HA 0.158 4.640 4.470 0.020 0.000 0.193 77 S C 0.698 175.291 174.600 -0.013 0.000 1.049 77 S CA 1.172 59.372 58.200 -0.000 0.000 1.034 77 S CB 1.771 64.976 63.200 0.009 0.000 1.380 77 S HN -0.181 7.960 8.310 -0.037 0.146 0.629 78 K N 2.473 122.862 120.400 -0.018 0.000 1.978 78 K HA -0.184 4.125 4.320 -0.018 0.000 0.214 78 K C 2.436 179.019 176.600 -0.030 0.000 1.049 78 K CA 2.982 59.258 56.287 -0.019 0.000 0.939 78 K CB -0.495 32.002 32.500 -0.006 0.000 0.721 78 K HN 0.270 8.512 8.250 -0.013 0.000 0.441 79 G N -1.843 106.924 108.800 -0.056 0.000 2.529 79 G HA2 -0.370 3.557 3.960 -0.055 0.000 0.219 79 G HA3 -0.370 3.507 3.960 -0.138 0.000 0.219 79 G C 0.999 175.859 174.900 -0.067 0.000 1.177 79 G CA 2.152 47.204 45.100 -0.080 0.000 0.773 79 G HN 0.511 8.762 8.290 -0.065 0.000 0.573 80 E N 1.805 121.964 120.200 -0.068 0.000 2.070 80 E HA -0.436 3.881 4.350 -0.055 0.000 0.197 80 E C 1.411 177.967 176.600 -0.074 0.000 1.004 80 E CA 3.093 59.464 56.400 -0.049 0.000 0.805 80 E CB -0.410 29.291 29.700 0.002 0.000 0.744 80 E HN 0.096 8.410 8.360 -0.077 0.000 0.451 81 E N -0.952 119.212 120.200 -0.060 0.000 2.047 81 E HA -0.226 4.032 4.350 -0.153 0.000 0.191 81 E C 2.701 179.297 176.600 -0.007 0.000 0.987 81 E CA 2.876 59.232 56.400 -0.073 0.000 0.799 81 E CB 0.276 29.943 29.700 -0.054 0.000 0.752 81 E HN -0.399 7.859 8.360 -0.038 0.079 0.449 82 V N -3.025 116.901 119.914 0.020 0.000 2.453 82 V HA -0.351 3.852 4.120 0.137 0.000 0.247 82 V C 2.120 178.321 176.094 0.179 0.000 1.048 82 V CA 3.852 66.221 62.300 0.115 0.000 1.049 82 V CB -0.241 31.646 31.823 0.107 0.000 0.672 82 V HN 0.412 8.600 8.190 -0.003 0.000 0.457 83 S N 2.006 117.747 115.700 0.068 0.000 2.356 83 S HA -0.233 4.727 4.470 0.064 -0.451 0.223 83 S C 2.349 176.927 174.600 -0.036 0.000 1.032 83 S CA 3.401 61.615 58.200 0.024 0.000 1.005 83 S CB -0.446 62.727 63.200 -0.043 0.000 0.867 83 S HN 0.417 8.633 8.310 0.021 0.107 0.449 84 E N 1.017 121.157 120.200 -0.099 0.000 2.106 84 E HA -0.365 3.642 4.350 -0.573 0.000 0.192 84 E C 1.930 178.407 176.600 -0.204 0.000 0.984 84 E CA 2.599 58.803 56.400 -0.326 0.000 0.806 84 E CB -0.691 28.869 29.700 -0.233 0.000 0.750 84 E HN -0.685 7.636 8.360 -0.065 0.000 0.458 85 F N 1.959 121.869 119.950 -0.067 0.000 2.102 85 F HA -0.379 4.144 4.527 -0.007 0.000 0.298 85 F C 1.443 177.265 175.800 0.036 0.000 1.105 85 F CA 3.153 61.135 58.000 -0.030 0.000 1.239 85 F CB 0.361 39.303 39.000 -0.097 0.000 0.991 85 F HN -0.776 7.653 8.300 0.214 0.000 0.474 86 F N -0.438 119.465 119.950 -0.078 0.000 2.128 86 F HA -0.304 4.049 4.527 -0.291 0.000 0.295 86 F C 1.613 177.338 175.800 -0.125 0.000 1.100 86 F CA 2.501 60.414 58.000 -0.145 0.000 1.260 86 F CB 0.152 39.143 39.000 -0.015 0.000 1.009 86 F HN 0.313 8.699 8.300 0.319 0.105 0.476 87 L N -2.399 118.923 121.223 0.165 0.000 2.141 87 L HA -0.276 4.130 4.340 0.110 0.000 0.209 87 L C 1.864 178.872 176.870 0.230 0.000 1.094 87 L CA 3.628 58.535 54.840 0.113 0.000 0.763 87 L CB -0.702 41.370 42.059 0.022 0.000 0.908 87 L HN -0.357 7.936 8.230 0.105 0.000 0.437 88 Y N -1.881 118.458 120.300 0.065 0.000 2.314 88 Y HA -0.162 4.423 4.550 0.058 0.000 0.293 88 Y C 2.365 178.214 175.900 -0.085 0.000 1.129 88 Y CA 0.549 58.662 58.100 0.023 0.000 1.201 88 Y CB -1.068 37.438 38.460 0.075 0.000 0.999 88 Y HN -0.634 7.672 8.280 0.069 0.016 0.541 89 L N -1.135 120.062 121.223 -0.043 0.000 2.013 89 L HA -0.396 3.794 4.340 -0.250 0.000 0.212 89 L C 2.269 179.120 176.870 -0.032 0.000 1.073 89 L CA 3.021 57.757 54.840 -0.174 0.000 0.753 89 L CB -0.703 41.169 42.059 -0.311 0.000 0.890 89 L HN -0.285 7.788 8.230 -0.087 0.105 0.432 90 L N -4.616 116.642 121.223 0.058 0.000 2.056 90 L HA -0.223 4.142 4.340 0.042 0.000 0.207 90 L C 1.688 178.589 176.870 0.051 0.000 1.078 90 L CA 1.969 56.847 54.840 0.063 0.000 0.749 90 L CB -0.868 41.243 42.059 0.088 0.000 0.901 90 L HN -0.653 7.649 8.230 0.108 -0.007 0.433 91 Q N -3.150 116.702 119.800 0.086 0.000 2.033 91 Q HA -0.159 4.206 4.340 0.042 0.000 0.196 91 Q C -0.339 175.640 176.000 -0.036 0.000 0.970 91 Q CA 1.547 57.378 55.803 0.046 0.000 0.828 91 Q CB 2.374 31.175 28.738 0.104 0.000 0.895 91 Q HN -0.482 7.764 8.270 0.142 0.110 0.440 92 Q N -7.156 112.612 119.800 -0.054 0.000 3.513 92 Q HA 0.052 4.352 4.340 -0.067 0.000 0.153 92 Q C -1.477 174.453 176.000 -0.115 0.000 0.908 92 Q CA -0.054 55.692 55.803 -0.094 0.000 1.379 92 Q CB -0.889 27.776 28.738 -0.122 0.000 1.301 92 Q HN 0.247 8.391 8.270 -0.004 0.124 0.657 93 L N 4.007 125.188 121.223 -0.069 0.000 2.042 93 L HA -0.484 3.871 4.340 0.025 0.000 0.210 93 L C 1.402 178.260 176.870 -0.019 0.000 1.076 93 L CA 3.448 58.267 54.840 -0.036 0.000 0.749 93 L CB -0.356 41.653 42.059 -0.083 0.000 0.893 93 L HN 0.589 8.777 8.230 -0.069 0.000 0.432 94 A N -1.882 120.911 122.820 -0.045 0.000 1.877 94 A HA -0.398 3.913 4.320 -0.016 0.000 0.216 94 A C 0.990 178.527 177.584 -0.078 0.000 1.186 94 A CA 2.817 54.829 52.037 -0.041 0.000 0.620 94 A CB -0.980 17.997 19.000 -0.040 0.000 0.822 94 A HN 0.100 8.213 8.150 -0.053 0.005 0.443 95 D N -2.361 117.972 120.400 -0.111 0.000 2.149 95 D HA -0.116 4.459 4.640 -0.107 0.000 0.206 95 D C 1.741 177.899 176.300 -0.236 0.000 0.967 95 D CA 2.443 56.363 54.000 -0.133 0.000 0.848 95 D CB 0.352 41.089 40.800 -0.104 0.000 0.998 95 D HN -0.586 7.720 8.370 -0.108 0.000 0.474 96 A N -1.425 121.192 122.820 -0.337 0.000 1.874 96 A HA -0.212 3.924 4.320 -0.306 0.000 0.214 96 A C 1.386 178.584 177.584 -0.643 0.000 1.189 96 A CA 2.714 54.391 52.037 -0.600 0.000 0.615 96 A CB -0.180 18.059 19.000 -1.270 0.000 0.830 96 A HN 0.316 8.176 8.150 -0.299 0.111 0.443 97 Y N -0.422 119.631 120.300 -0.412 0.000 2.184 97 Y HA -0.382 4.227 4.550 0.099 0.000 0.290 97 Y C 1.735 177.523 175.900 -0.186 0.000 1.129 97 Y CA 3.786 61.829 58.100 -0.095 0.000 1.144 97 Y CB 0.513 39.020 38.460 0.078 0.000 0.995 97 Y HN -0.643 7.461 8.280 -0.127 0.100 0.513 98 V N -3.125 116.724 119.914 -0.107 0.000 2.427 98 V HA -0.487 3.560 4.120 -0.123 0.000 0.248 98 V C 2.260 178.140 176.094 -0.356 0.000 1.051 98 V CA 3.832 66.031 62.300 -0.168 0.000 1.048 98 V CB -0.368 31.406 31.823 -0.082 0.000 0.666 98 V HN -0.754 7.421 8.190 -0.025 0.000 0.456 99 D N -0.534 119.534 120.400 -0.554 0.000 2.317 99 D HA -0.127 4.199 4.640 -0.524 0.000 0.211 99 D C 1.648 177.075 176.300 -1.454 0.000 0.966 99 D CA 2.114 55.614 54.000 -0.833 0.000 0.876 99 D CB 0.199 40.549 40.800 -0.751 0.000 0.927 99 D HN -0.673 7.390 8.370 -0.511 0.000 0.519 100 L N -1.525 118.959 121.223 -1.232 0.000 2.201 100 L HA -0.254 3.495 4.340 -0.985 0.000 0.212 100 L C 0.949 177.640 176.870 -0.298 0.000 1.105 100 L CA 2.351 56.737 54.840 -0.757 0.000 0.775 100 L CB -0.086 41.836 42.059 -0.230 0.000 0.913 100 L HN -0.859 6.633 8.230 -0.914 0.189 0.440 101 R N -1.370 118.940 120.500 -0.318 0.000 2.080 101 R HA -0.197 4.082 4.340 -0.102 0.000 0.236 101 R C 0.132 176.383 176.300 -0.083 0.000 1.137 101 R CA 3.654 59.660 56.100 -0.157 0.000 0.943 101 R CB -3.232 26.977 30.300 -0.151 0.000 0.846 101 R HN -0.654 7.339 8.270 -0.415 0.028 0.431 102 P HA -0.116 4.315 4.420 0.019 0.000 0.217 102 P C 1.428 178.827 177.300 0.164 0.000 1.150 102 P CA 2.703 65.808 63.100 0.008 0.000 0.832 102 P CB -0.471 31.225 31.700 -0.007 0.000 0.787 103 W N -3.224 118.093 121.300 0.028 0.000 2.333 103 W HA -0.238 4.450 4.660 0.046 0.000 0.316 103 W C 2.038 178.584 176.519 0.046 0.000 1.215 103 W CA 2.057 59.430 57.345 0.047 0.000 1.278 103 W CB -1.198 28.306 29.460 0.074 0.000 1.154 103 W HN -0.658 7.391 8.180 -0.035 0.111 0.486 104 L N -3.558 117.829 121.223 0.273 0.000 2.093 104 L HA -0.214 4.230 4.340 0.173 0.000 0.208 104 L C 2.050 178.978 176.870 0.096 0.000 1.085 104 L CA 3.773 58.705 54.840 0.154 0.000 0.755 104 L CB -1.110 40.992 42.059 0.071 0.000 0.904 104 L HN -0.213 8.168 8.230 0.251 0.000 0.435 105 L N -3.523 117.746 121.223 0.077 0.000 2.109 105 L HA -0.180 4.179 4.340 0.032 0.000 0.207 105 L C 2.245 179.158 176.870 0.072 0.000 1.086 105 L CA 3.162 58.031 54.840 0.049 0.000 0.760 105 L CB -1.143 40.930 42.059 0.023 0.000 0.910 105 L HN -0.798 7.482 8.230 0.084 0.000 0.437 106 E N -0.679 119.583 120.200 0.104 0.000 2.046 106 E HA -0.353 4.049 4.350 0.086 0.000 0.190 106 E C 2.396 179.085 176.600 0.149 0.000 0.982 106 E CA 2.564 59.033 56.400 0.114 0.000 0.800 106 E CB 0.152 29.931 29.700 0.131 0.000 0.756 106 E HN -0.474 7.961 8.360 0.124 0.000 0.449 107 I N -1.708 118.950 120.570 0.147 0.000 2.761 107 I HA -0.192 4.073 4.170 0.158 0.000 0.261 107 I C 1.645 177.860 176.117 0.163 0.000 1.198 107 I CA 0.743 62.128 61.300 0.142 0.000 1.482 107 I CB 0.177 38.233 38.000 0.094 0.000 1.100 107 I HN -0.405 7.894 8.210 0.148 0.000 0.445 108 G N -0.055 108.830 108.800 0.142 0.000 2.469 108 G HA2 -0.327 3.703 3.960 0.117 0.000 0.220 108 G HA3 -0.327 3.691 3.960 0.096 0.000 0.220 108 G C 0.383 175.418 174.900 0.225 0.000 1.136 108 G CA 0.872 46.053 45.100 0.135 0.000 0.759 108 G HN 0.053 8.396 8.290 0.121 0.020 0.562 109 F N -4.175 115.784 119.950 0.015 0.000 2.825 109 F HA -0.520 4.013 4.527 0.011 0.000 0.358 109 F C -1.659 174.144 175.800 0.005 0.000 0.639 109 F CA 1.277 59.283 58.000 0.010 0.000 1.153 109 F CB -1.010 37.995 39.000 0.008 0.000 1.610 109 F HN -0.575 7.840 8.300 0.199 0.004 0.305 110 S N 0.000 115.722 115.700 0.037 0.000 2.498 110 S HA 0.000 4.415 4.470 -0.091 0.000 0.327 110 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 110 S CB 0.000 63.224 63.200 0.040 0.000 0.593 110 S HN 0.000 8.262 8.310 0.079 0.095 0.517