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 1uwo_1_B DATA FIRST_RESID 1 DATA SEQUENCE SELEKAMVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ DATA SEQUENCE EVVDKVMETL DNDGDGECDF QEFMAFVAMV TTACHEFFEH E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 4.475 4.470 0.008 0.000 0.327 1 S C 0.000 174.606 174.600 0.011 0.000 1.055 1 S CA 0.000 58.205 58.200 0.009 0.000 1.107 1 S CB 0.000 63.205 63.200 0.008 0.000 0.593 2 E N 2.838 123.044 120.200 0.009 0.000 2.016 2 E HA -0.055 4.302 4.350 0.012 0.000 0.190 2 E C 1.804 178.411 176.600 0.012 0.000 0.985 2 E CA 2.817 59.223 56.400 0.011 0.000 0.802 2 E CB -0.112 29.593 29.700 0.009 0.000 0.762 2 E HN 0.383 8.748 8.360 0.008 0.000 0.448 3 L N -0.814 120.414 121.223 0.009 0.000 2.240 3 L HA -0.007 4.338 4.340 0.009 0.000 0.211 3 L C 2.268 179.147 176.870 0.016 0.000 1.106 3 L CA 2.319 57.165 54.840 0.009 0.000 0.793 3 L CB -1.198 40.863 42.059 0.003 0.000 0.927 3 L HN -0.091 8.143 8.230 0.007 0.000 0.446 4 E N 0.411 120.619 120.200 0.014 0.000 2.006 4 E HA -0.330 4.030 4.350 0.017 0.000 0.192 4 E C 2.260 178.876 176.600 0.027 0.000 0.993 4 E CA 3.542 59.953 56.400 0.017 0.000 0.808 4 E CB -0.225 29.483 29.700 0.012 0.000 0.764 4 E HN 0.225 8.568 8.360 0.011 0.023 0.449 5 K N -1.366 119.049 120.400 0.024 0.000 2.044 5 K HA -0.288 4.050 4.320 0.031 0.000 0.210 5 K C 2.416 179.041 176.600 0.042 0.000 1.049 5 K CA 2.545 58.850 56.287 0.030 0.000 0.927 5 K CB -0.522 31.992 32.500 0.024 0.000 0.713 5 K HN -0.395 7.760 8.250 0.019 0.107 0.443 6 A N -1.810 121.033 122.820 0.038 0.000 2.067 6 A HA -0.158 4.194 4.320 0.053 0.000 0.219 6 A C 1.742 179.369 177.584 0.072 0.000 1.158 6 A CA 2.805 54.871 52.037 0.048 0.000 0.661 6 A CB -0.822 18.195 19.000 0.028 0.000 0.801 6 A HN -0.438 7.729 8.150 0.029 0.000 0.452 7 M N -0.921 118.718 119.600 0.065 0.000 2.132 7 M HA -0.342 4.200 4.480 0.103 0.000 0.263 7 M C 1.610 177.988 176.300 0.130 0.000 1.065 7 M CA 3.678 59.032 55.300 0.089 0.000 1.122 7 M CB 0.102 32.734 32.600 0.053 0.000 1.365 7 M HN -0.684 7.386 8.290 0.047 0.249 0.411 8 V N -0.782 119.191 119.914 0.099 0.000 2.548 8 V HA -0.447 3.742 4.120 0.114 0.000 0.249 8 V C 1.352 177.531 176.094 0.141 0.000 1.055 8 V CA 3.027 65.391 62.300 0.107 0.000 1.065 8 V CB -1.073 30.791 31.823 0.068 0.000 0.681 8 V HN -0.420 7.814 8.190 0.073 0.000 0.462 9 A N 0.133 123.033 122.820 0.132 0.000 1.832 9 A HA -0.272 4.126 4.320 0.131 0.000 0.214 9 A C 1.988 179.709 177.584 0.228 0.000 1.200 9 A CA 3.267 55.392 52.037 0.147 0.000 0.610 9 A CB -0.788 18.278 19.000 0.110 0.000 0.842 9 A HN -0.532 7.591 8.150 0.108 0.092 0.444 10 L N -1.829 119.559 121.223 0.275 0.000 2.013 10 L HA -0.468 4.217 4.340 0.575 0.000 0.212 10 L C 2.613 179.872 176.870 0.647 0.000 1.073 10 L CA 3.770 58.920 54.840 0.517 0.000 0.753 10 L CB 0.008 42.267 42.059 0.334 0.000 0.890 10 L HN -0.508 7.844 8.230 0.203 0.000 0.432 11 I N -2.165 118.737 120.570 0.554 0.000 2.264 11 I HA -0.637 4.102 4.170 0.948 0.000 0.248 11 I C 1.811 178.165 176.117 0.395 0.000 1.111 11 I CA 3.989 65.662 61.300 0.622 0.000 1.382 11 I CB -0.549 37.725 38.000 0.457 0.000 1.060 11 I HN -0.451 8.017 8.210 0.430 0.000 0.418 12 D N -1.301 119.260 120.400 0.268 0.000 2.219 12 D HA -0.189 4.559 4.640 0.179 0.000 0.205 12 D C 2.167 178.573 176.300 0.176 0.000 0.970 12 D CA 3.348 57.463 54.000 0.191 0.000 0.851 12 D CB -0.088 40.801 40.800 0.148 0.000 0.943 12 D HN -0.204 8.202 8.370 0.262 0.121 0.488 13 V N -0.398 119.609 119.914 0.154 0.000 2.719 13 V HA -0.302 4.052 4.120 0.389 0.000 0.252 13 V C 1.609 177.601 176.094 -0.169 0.000 1.065 13 V CA 2.832 65.190 62.300 0.097 0.000 1.086 13 V CB -0.160 31.641 31.823 -0.036 0.000 0.700 13 V HN -0.503 7.667 8.190 0.201 0.142 0.467 14 F N 2.367 121.952 119.950 -0.608 0.000 2.098 14 F HA -0.302 3.594 4.527 -1.051 0.000 0.294 14 F C 1.653 177.191 175.800 -0.436 0.000 1.107 14 F CA 4.123 61.603 58.000 -0.867 0.000 1.234 14 F CB 0.217 38.434 39.000 -1.305 0.000 1.002 14 F HN -0.539 7.526 8.300 -0.159 0.140 0.472 15 H N -1.946 117.033 119.070 -0.151 0.000 2.502 15 H HA 0.035 4.409 4.556 -0.304 0.000 0.283 15 H C 1.330 176.576 175.328 -0.138 0.000 1.015 15 H CA 3.012 58.960 56.048 -0.168 0.000 1.298 15 H CB 0.383 30.127 29.762 -0.029 0.000 1.411 15 H HN -0.553 7.896 8.280 0.282 0.000 0.556 16 Q N -0.947 118.871 119.800 0.029 0.000 2.013 16 Q HA -0.236 4.084 4.340 -0.032 0.000 0.195 16 Q C 2.693 178.630 176.000 -0.105 0.000 0.974 16 Q CA 2.766 58.560 55.803 -0.014 0.000 0.826 16 Q CB 0.114 28.880 28.738 0.047 0.000 0.895 16 Q HN -0.318 7.960 8.270 0.069 0.034 0.448 17 Y N -0.961 119.218 120.300 -0.202 0.000 2.333 17 Y HA -0.316 4.139 4.550 -0.158 0.000 0.290 17 Y C 2.145 177.873 175.900 -0.286 0.000 1.144 17 Y CA 2.915 60.883 58.100 -0.220 0.000 1.228 17 Y CB -0.110 38.206 38.460 -0.238 0.000 0.985 17 Y HN -0.231 8.137 8.280 0.334 0.112 0.542 18 S N -1.535 114.009 115.700 -0.260 0.000 2.453 18 S HA -0.014 4.487 4.470 -0.349 -0.240 0.231 18 S C 1.697 176.153 174.600 -0.241 0.000 1.005 18 S CA 1.980 59.955 58.200 -0.376 0.000 0.949 18 S CB 0.140 62.931 63.200 -0.683 0.000 0.774 18 S HN -0.509 7.602 8.310 -0.289 0.026 0.510 19 G N -0.176 108.511 108.800 -0.187 0.000 3.702 19 G HA2 0.241 4.312 3.960 -0.118 0.000 0.288 19 G HA3 0.241 4.139 3.960 -0.104 0.000 0.288 19 G C -0.209 174.616 174.900 -0.124 0.000 1.193 19 G CA -0.866 44.157 45.100 -0.129 0.000 0.952 19 G HN -0.393 7.619 8.290 -0.185 0.167 0.544 20 R N -0.516 119.900 120.500 -0.140 0.000 2.062 20 R HA 0.014 4.269 4.340 -0.142 0.000 0.218 20 R C 0.216 176.457 176.300 -0.098 0.000 1.161 20 R CA 1.127 57.145 56.100 -0.136 0.000 0.994 20 R CB 0.700 30.905 30.300 -0.159 0.000 0.888 20 R HN -0.684 7.406 8.270 -0.149 0.091 0.442 21 E N 0.969 121.116 120.200 -0.089 0.000 2.121 21 E HA 0.126 4.439 4.350 -0.062 0.000 0.255 21 E C -0.225 176.336 176.600 -0.065 0.000 0.906 21 E CA -1.039 55.321 56.400 -0.068 0.000 0.745 21 E CB 0.514 30.178 29.700 -0.059 0.000 1.155 21 E HN -0.205 8.096 8.360 -0.098 0.000 0.424 22 G N 5.747 114.513 108.800 -0.057 0.000 2.774 22 G HA2 -0.480 3.454 3.960 -0.043 0.000 0.279 22 G HA3 -0.480 3.454 3.960 -0.043 0.000 0.279 22 G C -1.195 173.669 174.900 -0.060 0.000 1.372 22 G CA -0.440 44.631 45.100 -0.049 0.000 0.913 22 G HN 0.276 8.533 8.290 -0.054 0.000 0.562 23 D N -2.731 117.640 120.400 -0.049 0.000 9.888 23 D HA -0.256 4.363 4.640 -0.036 0.000 0.356 23 D C -0.724 175.533 176.300 -0.071 0.000 2.948 23 D CA 1.465 55.432 54.000 -0.054 0.000 2.242 23 D CB 0.430 41.189 40.800 -0.068 0.000 1.138 23 D HN -0.027 8.320 8.370 -0.038 0.000 1.101 24 K N -4.471 115.885 120.400 -0.074 0.000 3.395 24 K HA 0.254 4.583 4.320 -0.192 -0.124 0.175 24 K C -1.785 174.708 176.600 -0.179 0.000 1.218 24 K CA 0.536 56.747 56.287 -0.127 0.000 0.720 24 K CB 0.238 32.710 32.500 -0.047 0.000 1.015 24 K HN 0.299 8.522 8.250 -0.045 0.000 0.513 25 H N -3.675 115.156 119.070 -0.398 0.000 2.122 25 H HA -0.015 4.144 4.556 -0.661 0.000 0.141 25 H C -1.948 172.963 175.328 -0.696 0.000 0.900 25 H CA 0.843 56.599 56.048 -0.487 0.000 0.616 25 H CB 2.769 32.422 29.762 -0.182 0.000 0.582 25 H HN 0.150 8.261 8.280 -0.281 0.000 0.369 26 K N -2.819 117.368 120.400 -0.356 0.000 2.350 26 K HA 0.369 4.565 4.320 -0.436 -0.137 0.241 26 K C -1.656 174.736 176.600 -0.346 0.000 0.994 26 K CA -1.569 54.523 56.287 -0.326 0.000 0.839 26 K CB 2.461 34.922 32.500 -0.066 0.000 1.244 26 K HN -0.464 7.653 8.250 -0.221 0.000 0.443 27 L N 0.630 121.693 121.223 -0.267 0.000 2.307 27 L HA 0.189 4.770 4.340 -0.220 -0.372 0.284 27 L C 0.211 177.008 176.870 -0.121 0.000 1.023 27 L CA -0.940 53.773 54.840 -0.211 0.000 0.810 27 L CB 1.470 43.391 42.059 -0.231 0.000 1.231 27 L HN 0.261 8.450 8.230 -0.184 -0.069 0.423 28 K N 3.331 123.673 120.400 -0.098 0.000 2.118 28 K HA 0.294 4.699 4.320 -0.053 -0.117 0.240 28 K C 1.389 177.954 176.600 -0.057 0.000 1.035 28 K CA -1.318 54.931 56.287 -0.063 0.000 0.899 28 K CB 0.485 32.954 32.500 -0.052 0.000 1.085 28 K HN 0.018 8.473 8.250 -0.104 -0.268 0.498 29 K N 0.101 120.478 120.400 -0.039 0.000 2.228 29 K HA -0.452 3.847 4.320 -0.035 0.000 0.205 29 K C 1.386 177.967 176.600 -0.032 0.000 1.045 29 K CA 3.543 59.811 56.287 -0.031 0.000 0.931 29 K CB -0.868 31.622 32.500 -0.016 0.000 0.727 29 K HN 0.690 8.921 8.250 -0.031 0.000 0.458 30 S N -0.625 115.056 115.700 -0.032 0.000 2.356 30 S HA -0.274 4.189 4.470 -0.013 0.000 0.219 30 S C 1.605 176.191 174.600 -0.023 0.000 1.036 30 S CA 3.390 61.577 58.200 -0.022 0.000 0.965 30 S CB -0.422 62.765 63.200 -0.021 0.000 0.864 30 S HN 0.161 8.404 8.310 -0.035 0.046 0.471 31 E N 1.949 122.126 120.200 -0.038 0.000 2.118 31 E HA -0.390 3.985 4.350 0.041 0.000 0.195 31 E C 2.208 178.769 176.600 -0.065 0.000 0.992 31 E CA 2.888 59.276 56.400 -0.020 0.000 0.804 31 E CB -0.332 29.326 29.700 -0.069 0.000 0.741 31 E HN -0.035 8.294 8.360 -0.051 0.000 0.458 32 L N -1.595 119.549 121.223 -0.131 0.000 1.988 32 L HA -0.404 3.712 4.340 -0.373 0.000 0.207 32 L C 1.713 178.489 176.870 -0.156 0.000 1.071 32 L CA 3.045 57.739 54.840 -0.243 0.000 0.744 32 L CB -0.514 41.406 42.059 -0.233 0.000 0.893 32 L HN 0.085 8.239 8.230 -0.109 0.010 0.433 33 K N -0.976 119.387 120.400 -0.061 0.000 2.052 33 K HA -0.530 3.805 4.320 0.025 0.000 0.215 33 K C 2.196 178.809 176.600 0.023 0.000 1.053 33 K CA 3.491 59.779 56.287 0.002 0.000 0.934 33 K CB -0.336 32.171 32.500 0.012 0.000 0.717 33 K HN -0.734 7.482 8.250 -0.057 0.000 0.450 34 E N -1.109 119.111 120.200 0.034 0.000 2.021 34 E HA -0.398 4.008 4.350 0.095 0.000 0.200 34 E C 2.261 178.902 176.600 0.067 0.000 1.015 34 E CA 3.430 59.890 56.400 0.100 0.000 0.824 34 E CB -0.323 29.501 29.700 0.206 0.000 0.762 34 E HN -0.611 7.767 8.360 0.023 -0.004 0.454 35 L N -1.088 120.082 121.223 -0.088 0.000 2.103 35 L HA -0.404 3.702 4.340 -0.391 0.000 0.215 35 L C 2.185 179.080 176.870 0.042 0.000 1.080 35 L CA 3.418 58.115 54.840 -0.238 0.000 0.764 35 L CB -0.554 41.259 42.059 -0.410 0.000 0.890 35 L HN -0.615 7.551 8.230 -0.107 0.000 0.435 36 I N -3.074 117.564 120.570 0.114 0.000 2.163 36 I HA -0.535 3.854 4.170 0.365 0.000 0.243 36 I C 1.165 177.361 176.117 0.132 0.000 1.085 36 I CA 2.771 64.203 61.300 0.219 0.000 1.347 36 I CB -1.641 36.472 38.000 0.189 0.000 1.044 36 I HN 0.038 8.154 8.210 0.033 0.114 0.408 37 N N -2.998 115.760 118.700 0.097 0.000 2.324 37 N HA -0.100 4.829 4.740 0.080 -0.141 0.192 37 N C 0.986 176.545 175.510 0.082 0.000 1.046 37 N CA 0.975 54.074 53.050 0.082 0.000 0.898 37 N CB 0.307 38.837 38.487 0.072 0.000 1.079 37 N HN -0.441 7.916 8.380 0.089 0.077 0.456 38 N N -1.352 117.409 118.700 0.101 0.000 2.242 38 N HA -0.275 4.528 4.740 0.105 0.000 0.191 38 N C 0.851 176.429 175.510 0.114 0.000 1.005 38 N CA 2.750 55.879 53.050 0.132 0.000 0.877 38 N CB 0.142 38.776 38.487 0.246 0.000 0.983 38 N HN -0.055 8.388 8.380 0.105 0.000 0.439 39 E N -3.983 116.263 120.200 0.076 0.000 2.354 39 E HA 0.075 4.455 4.350 0.050 0.000 0.203 39 E C 0.062 176.683 176.600 0.034 0.000 0.841 39 E CA 0.271 56.700 56.400 0.048 0.000 1.046 39 E CB 1.543 31.253 29.700 0.017 0.000 1.040 39 E HN -0.478 7.793 8.360 0.073 0.133 0.504 40 L N 1.066 122.328 121.223 0.065 0.000 2.701 40 L HA 0.207 4.556 4.340 0.016 0.000 0.237 40 L C -1.111 175.796 176.870 0.062 0.000 1.204 40 L CA -0.899 53.974 54.840 0.056 0.000 1.109 40 L CB -0.840 41.271 42.059 0.087 0.000 1.409 40 L HN -0.261 7.915 8.230 0.090 0.107 0.428 41 S N -0.391 115.339 115.700 0.049 0.000 2.561 41 S HA 0.176 4.864 4.470 0.070 -0.176 0.245 41 S C 0.011 174.671 174.600 0.100 0.000 1.001 41 S CA -1.270 56.972 58.200 0.070 0.000 1.002 41 S CB -0.190 63.049 63.200 0.065 0.000 0.805 41 S HN -0.246 8.031 8.310 0.018 0.044 0.458 42 H N 3.081 122.061 119.070 -0.150 0.000 2.320 42 H HA -0.032 4.358 4.556 -0.277 0.000 0.321 42 H C 0.645 175.782 175.328 -0.319 0.000 1.141 42 H CA 1.657 57.500 56.048 -0.341 0.000 1.670 42 H CB 0.885 30.291 29.762 -0.595 0.000 1.515 42 H HN 0.140 8.381 8.280 0.072 0.082 0.638 43 F N -2.301 117.685 119.950 0.061 0.000 2.789 43 F HA -0.014 4.469 4.527 -0.074 0.000 0.300 43 F C 0.375 176.190 175.800 0.025 0.000 1.132 43 F CA 0.725 58.705 58.000 -0.034 0.000 1.404 43 F CB 0.372 39.295 39.000 -0.128 0.000 1.114 43 F HN -0.172 8.027 8.300 -0.168 0.000 0.584 44 L N -5.693 115.637 121.223 0.179 0.000 2.638 44 L HA 0.235 4.671 4.340 0.159 0.000 0.232 44 L C -0.533 176.403 176.870 0.109 0.000 1.099 44 L CA -0.216 54.708 54.840 0.140 0.000 0.883 44 L CB 0.598 42.722 42.059 0.107 0.000 1.136 44 L HN -0.460 7.792 8.230 0.130 0.057 0.492 45 E N -1.408 118.845 120.200 0.088 0.000 3.675 45 E HA -0.472 3.908 4.350 0.050 0.000 0.252 45 E C 0.147 176.787 176.600 0.068 0.000 1.502 45 E CA 1.795 58.235 56.400 0.067 0.000 2.293 45 E CB -0.300 29.444 29.700 0.074 0.000 2.078 45 E HN -0.149 8.154 8.360 0.080 0.105 0.461 46 E N 1.169 121.406 120.200 0.061 0.000 2.392 46 E HA 0.071 4.675 4.350 0.058 -0.219 0.307 46 E C -0.291 176.345 176.600 0.059 0.000 1.505 46 E CA -1.003 55.431 56.400 0.057 0.000 1.716 46 E CB -2.044 27.684 29.700 0.047 0.000 1.450 46 E HN 0.174 8.569 8.360 0.058 0.000 0.484 47 I N -2.152 118.458 120.570 0.066 0.000 9.092 47 I HA -0.400 3.805 4.170 0.060 0.000 0.126 47 I C -0.891 175.260 176.117 0.056 0.000 1.832 47 I CA 0.890 62.225 61.300 0.058 0.000 2.088 47 I CB -0.570 37.461 38.000 0.051 0.000 3.892 47 I HN -0.312 7.902 8.210 0.073 0.040 0.185 48 K N 2.620 123.045 120.400 0.041 0.000 3.045 48 K HA 0.093 4.454 4.320 0.069 0.000 0.214 48 K C -1.061 175.559 176.600 0.033 0.000 1.213 48 K CA -1.532 54.785 56.287 0.049 0.000 1.111 48 K CB -1.073 31.455 32.500 0.047 0.000 1.454 48 K HN 0.083 8.348 8.250 0.024 0.000 0.498 49 E N -1.162 119.058 120.200 0.033 0.000 2.468 49 E HA -0.311 4.055 4.350 0.027 0.000 0.264 49 E C -1.153 175.457 176.600 0.016 0.000 1.069 49 E CA 0.887 57.303 56.400 0.026 0.000 0.768 49 E CB -0.898 28.820 29.700 0.029 0.000 1.332 49 E HN -0.059 8.266 8.360 0.038 0.058 0.398 50 Q N -5.508 114.301 119.800 0.016 0.000 2.451 50 Q HA -0.312 4.039 4.340 0.018 0.000 0.292 50 Q C -1.256 174.740 176.000 -0.005 0.000 1.390 50 Q CA 1.151 56.961 55.803 0.011 0.000 0.753 50 Q CB -1.146 27.598 28.738 0.011 0.000 1.128 50 Q HN 0.259 8.543 8.270 0.022 0.000 0.402 51 E N -1.525 118.663 120.200 -0.020 0.000 2.034 51 E HA -0.172 4.136 4.350 -0.070 0.000 0.192 51 E C 1.050 177.614 176.600 -0.059 0.000 0.963 51 E CA 2.357 58.716 56.400 -0.069 0.000 0.831 51 E CB 0.444 30.064 29.700 -0.133 0.000 0.801 51 E HN -0.172 8.184 8.360 -0.008 0.000 0.463 52 V N -0.801 119.089 119.914 -0.041 0.000 3.052 52 V HA -0.089 4.016 4.120 -0.026 0.000 0.254 52 V C 1.476 177.610 176.094 0.066 0.000 1.100 52 V CA 3.031 65.329 62.300 -0.004 0.000 1.112 52 V CB -0.715 31.104 31.823 -0.008 0.000 0.738 52 V HN 0.294 8.461 8.190 -0.038 0.000 0.469 53 V N 0.146 120.099 119.914 0.065 0.000 2.667 53 V HA -0.290 3.905 4.120 0.126 0.000 0.252 53 V C 1.624 177.748 176.094 0.050 0.000 1.065 53 V CA 2.425 64.772 62.300 0.080 0.000 1.083 53 V CB -0.653 31.206 31.823 0.060 0.000 0.692 53 V HN -0.375 7.810 8.190 0.042 0.030 0.468 54 D N -1.578 118.840 120.400 0.030 0.000 2.197 54 D HA -0.194 4.457 4.640 0.019 0.000 0.212 54 D C 1.754 178.067 176.300 0.022 0.000 0.963 54 D CA 3.181 57.193 54.000 0.019 0.000 0.864 54 D CB 0.083 40.887 40.800 0.007 0.000 1.009 54 D HN 0.088 8.445 8.370 0.021 0.026 0.479 55 K N -1.362 119.048 120.400 0.017 0.000 2.057 55 K HA -0.218 4.347 4.320 0.012 -0.237 0.207 55 K C 2.643 179.268 176.600 0.043 0.000 1.049 55 K CA 2.898 59.196 56.287 0.018 0.000 0.931 55 K CB 0.148 32.648 32.500 -0.001 0.000 0.714 55 K HN -0.722 7.533 8.250 0.008 0.000 0.440 56 V N -3.089 116.869 119.914 0.074 0.000 2.287 56 V HA -0.386 3.808 4.120 0.123 0.000 0.248 56 V C 1.754 177.897 176.094 0.082 0.000 1.053 56 V CA 2.899 65.273 62.300 0.123 0.000 1.027 56 V CB -0.839 31.127 31.823 0.238 0.000 0.646 56 V HN -0.268 7.967 8.190 0.074 0.000 0.447 57 M N -3.146 116.487 119.600 0.055 0.000 2.252 57 M HA -0.406 4.086 4.480 0.021 0.000 0.257 57 M C 1.223 177.541 176.300 0.031 0.000 1.077 57 M CA 2.533 57.851 55.300 0.030 0.000 1.066 57 M CB -1.291 31.319 32.600 0.018 0.000 1.380 57 M HN -0.619 7.705 8.290 0.056 0.000 0.412 58 E N -5.137 115.084 120.200 0.034 0.000 2.051 58 E HA -0.174 4.190 4.350 0.023 0.000 0.189 58 E C 1.073 177.695 176.600 0.036 0.000 0.979 58 E CA 2.264 58.681 56.400 0.029 0.000 0.803 58 E CB 0.213 29.927 29.700 0.023 0.000 0.761 58 E HN -0.509 7.705 8.360 0.038 0.169 0.451 59 T N -0.539 114.044 114.554 0.049 0.000 2.755 59 T HA -0.086 4.292 4.350 0.045 0.000 0.251 59 T C 1.394 176.136 174.700 0.069 0.000 1.044 59 T CA 2.065 64.199 62.100 0.056 0.000 1.154 59 T CB 0.513 69.418 68.868 0.062 0.000 0.866 59 T HN -0.357 7.834 8.240 0.053 0.081 0.416 60 L N -1.042 120.236 121.223 0.091 0.000 2.211 60 L HA -0.297 4.183 4.340 0.116 -0.070 0.216 60 L C -0.352 176.557 176.870 0.066 0.000 1.092 60 L CA 2.184 57.080 54.840 0.093 0.000 0.767 60 L CB -0.227 41.877 42.059 0.075 0.000 0.894 60 L HN -0.473 7.746 8.230 0.107 0.075 0.437 61 D N -4.342 116.088 120.400 0.049 0.000 2.389 61 D HA -0.182 4.476 4.640 0.031 0.000 0.263 61 D C 0.364 176.691 176.300 0.046 0.000 1.255 61 D CA 1.094 55.116 54.000 0.037 0.000 0.914 61 D CB 0.125 40.941 40.800 0.027 0.000 1.116 61 D HN -0.772 7.584 8.370 0.049 0.043 0.502 62 N N 3.370 122.102 118.700 0.052 0.000 2.096 62 N HA -0.406 4.642 4.740 0.069 -0.267 0.195 62 N C 0.170 175.705 175.510 0.042 0.000 1.017 62 N CA 2.590 55.675 53.050 0.057 0.000 0.870 62 N CB 0.531 39.053 38.487 0.059 0.000 1.024 62 N HN 0.011 8.422 8.380 0.051 0.000 0.434 63 D N -3.982 116.437 120.400 0.032 0.000 3.181 63 D HA 0.013 4.668 4.640 0.026 0.000 0.285 63 D C -1.054 175.257 176.300 0.019 0.000 1.636 63 D CA 0.432 54.447 54.000 0.025 0.000 0.848 63 D CB -0.117 40.697 40.800 0.023 0.000 1.521 63 D HN -0.402 7.982 8.370 0.030 0.004 0.485 64 G N -0.938 107.873 108.800 0.018 0.000 2.929 64 G HA2 -0.371 3.596 3.960 0.012 0.000 0.335 64 G HA3 -0.371 3.596 3.960 0.011 0.000 0.335 64 G C -1.157 173.749 174.900 0.008 0.000 1.054 64 G CA 0.498 45.606 45.100 0.012 0.000 1.067 64 G HN -0.243 8.059 8.290 0.021 0.000 0.472 65 D N 1.009 121.413 120.400 0.006 0.000 1.520 65 D HA -0.053 4.587 4.640 -0.000 0.000 0.776 65 D C 0.213 176.511 176.300 -0.005 0.000 0.570 65 D CA 1.026 55.027 54.000 0.001 0.000 1.290 65 D CB 0.831 41.633 40.800 0.002 0.000 1.181 65 D HN 0.023 8.397 8.370 0.006 0.000 0.425 66 G N 0.684 109.482 108.800 -0.004 0.000 2.245 66 G HA2 -0.289 3.760 3.960 -0.013 0.000 0.130 66 G HA3 -0.289 3.661 3.960 -0.018 0.000 0.130 66 G C -1.711 173.175 174.900 -0.022 0.000 1.040 66 G CA 0.035 45.127 45.100 -0.014 0.000 0.713 66 G HN -0.350 8.028 8.290 0.002 -0.087 0.488 67 E N -1.270 118.925 120.200 -0.009 0.000 2.343 67 E HA 0.347 4.672 4.350 -0.041 0.000 0.260 67 E C -1.706 174.910 176.600 0.027 0.000 0.908 67 E CA -2.452 53.942 56.400 -0.011 0.000 0.814 67 E CB 1.318 31.017 29.700 -0.003 0.000 1.302 67 E HN -0.502 7.860 8.360 0.003 0.000 0.408 68 C N 5.854 125.170 119.300 0.027 0.000 2.604 68 C HA 0.515 5.283 4.460 0.103 -0.246 0.396 68 C C -0.874 174.280 174.990 0.275 0.000 1.282 68 C CA -0.067 59.022 59.018 0.118 0.000 2.292 68 C CB 1.871 29.673 27.740 0.104 0.000 2.633 68 C HN 0.118 8.322 8.230 -0.030 0.009 0.620 69 D N 3.810 124.385 120.400 0.291 0.000 2.449 69 D HA 0.156 5.133 4.640 0.561 0.000 0.250 69 D C 0.833 177.198 176.300 0.109 0.000 1.050 69 D CA -1.043 53.176 54.000 0.366 0.000 1.024 69 D CB 3.111 44.043 40.800 0.220 0.000 1.218 69 D HN 0.141 8.632 8.370 0.203 0.000 0.566 70 F N 0.310 120.137 119.950 -0.205 0.000 2.102 70 F HA -0.406 3.186 4.527 -1.559 0.000 0.298 70 F C 1.019 176.696 175.800 -0.205 0.000 1.105 70 F CA 4.964 62.573 58.000 -0.652 0.000 1.239 70 F CB 0.582 39.368 39.000 -0.357 0.000 0.991 70 F HN 0.230 8.715 8.300 0.308 0.000 0.474 71 Q N -2.419 117.478 119.800 0.162 0.000 2.112 71 Q HA -0.355 4.049 4.340 0.106 0.000 0.206 71 Q C 2.241 178.287 176.000 0.076 0.000 0.987 71 Q CA 4.101 59.968 55.803 0.106 0.000 0.858 71 Q CB -0.902 27.889 28.738 0.088 0.000 0.905 71 Q HN 0.588 8.972 8.270 0.190 0.000 0.420 72 E N -1.948 118.306 120.200 0.090 0.000 2.358 72 E HA -0.192 4.217 4.350 0.099 0.000 0.195 72 E C 1.575 178.272 176.600 0.162 0.000 1.010 72 E CA 1.689 58.158 56.400 0.114 0.000 0.856 72 E CB -0.791 28.984 29.700 0.124 0.000 0.795 72 E HN 0.122 8.454 8.360 0.100 0.088 0.504 73 F N 3.421 123.310 119.950 -0.102 0.000 2.039 73 F HA -0.246 4.253 4.527 -0.047 0.000 0.294 73 F C 1.270 177.108 175.800 0.064 0.000 1.130 73 F CA 2.301 60.217 58.000 -0.140 0.000 1.189 73 F CB -0.124 38.432 39.000 -0.739 0.000 0.983 73 F HN -0.631 7.514 8.300 0.049 0.184 0.471 74 M N -0.585 118.701 119.600 -0.523 0.000 2.086 74 M HA -0.452 3.513 4.480 -0.857 0.000 0.261 74 M C 1.943 178.117 176.300 -0.211 0.000 1.067 74 M CA 2.656 57.643 55.300 -0.522 0.000 1.116 74 M CB -0.491 31.948 32.600 -0.268 0.000 1.348 74 M HN -0.466 7.680 8.290 -0.240 0.000 0.407 75 A N -1.440 121.334 122.820 -0.077 0.000 1.948 75 A HA -0.353 3.932 4.320 -0.057 0.000 0.220 75 A C 1.578 179.154 177.584 -0.014 0.000 1.177 75 A CA 2.976 54.995 52.037 -0.030 0.000 0.636 75 A CB -1.211 17.800 19.000 0.019 0.000 0.815 75 A HN -0.437 7.683 8.150 -0.050 0.000 0.449 76 F N -0.499 119.399 119.950 -0.086 0.000 2.026 76 F HA -0.447 4.068 4.527 -0.021 0.000 0.296 76 F C 1.110 176.868 175.800 -0.070 0.000 1.133 76 F CA 3.180 61.153 58.000 -0.045 0.000 1.188 76 F CB 0.005 39.012 39.000 0.013 0.000 0.968 76 F HN -0.521 7.682 8.300 0.190 0.210 0.476 77 V N -0.857 118.633 119.914 -0.708 0.000 2.527 77 V HA -0.589 2.797 4.120 -1.224 0.000 0.255 77 V C 2.167 177.998 176.094 -0.440 0.000 1.081 77 V CA 3.740 65.589 62.300 -0.752 0.000 1.092 77 V CB -1.492 30.132 31.823 -0.331 0.000 0.673 77 V HN -0.541 7.647 8.190 -0.003 0.000 0.470 78 A N -0.592 122.052 122.820 -0.293 0.000 1.865 78 A HA -0.338 3.896 4.320 -0.143 0.000 0.217 78 A C 1.738 179.220 177.584 -0.169 0.000 1.191 78 A CA 3.275 55.208 52.037 -0.174 0.000 0.623 78 A CB -0.880 18.052 19.000 -0.114 0.000 0.826 78 A HN -0.075 7.768 8.150 -0.262 0.150 0.444 79 M N -1.583 117.903 119.600 -0.190 0.000 2.074 79 M HA -0.290 4.134 4.480 -0.093 0.000 0.258 79 M C 2.279 178.468 176.300 -0.186 0.000 1.083 79 M CA 3.650 58.864 55.300 -0.144 0.000 1.128 79 M CB -0.083 32.456 32.600 -0.103 0.000 1.301 79 M HN -0.609 7.560 8.290 -0.202 0.000 0.417 80 V N -4.125 115.596 119.914 -0.322 0.000 2.511 80 V HA -0.411 3.615 4.120 -0.157 0.000 0.257 80 V C 1.563 177.552 176.094 -0.174 0.000 1.088 80 V CA 3.022 65.149 62.300 -0.288 0.000 1.098 80 V CB -1.613 29.879 31.823 -0.551 0.000 0.674 80 V HN -0.272 7.663 8.190 -0.425 0.000 0.470 81 T N 1.027 115.468 114.554 -0.188 0.000 2.671 81 T HA -0.053 4.289 4.350 -0.013 0.000 0.250 81 T C 1.515 176.241 174.700 0.044 0.000 1.068 81 T CA 3.786 65.854 62.100 -0.054 0.000 1.177 81 T CB -0.018 68.806 68.868 -0.073 0.000 0.876 81 T HN -0.242 7.608 8.240 -0.274 0.226 0.405 82 T N 2.804 117.371 114.554 0.021 0.000 2.809 82 T HA -0.177 4.262 4.350 0.148 0.000 0.260 82 T C 1.584 176.317 174.700 0.056 0.000 1.039 82 T CA 3.292 65.429 62.100 0.061 0.000 1.141 82 T CB -0.166 68.703 68.868 0.001 0.000 0.869 82 T HN -0.424 7.797 8.240 -0.033 0.000 0.437 83 A N 1.574 124.394 122.820 0.000 0.000 1.954 83 A HA -0.268 4.050 4.320 -0.004 0.000 0.222 83 A C 1.500 179.100 177.584 0.027 0.000 1.199 83 A CA 2.966 54.998 52.037 -0.009 0.000 0.657 83 A CB -1.065 17.902 19.000 -0.055 0.000 0.823 83 A HN 0.152 8.213 8.150 -0.032 0.070 0.463 84 C N -5.209 114.120 119.300 0.049 0.000 2.512 84 C HA -0.187 4.307 4.460 0.058 0.000 0.276 84 C C 1.049 176.195 174.990 0.260 0.000 1.368 84 C CA 1.584 60.669 59.018 0.113 0.000 1.755 84 C CB 0.327 28.115 27.740 0.081 0.000 2.008 84 C HN -0.589 7.648 8.230 0.024 0.007 0.511 85 H N 2.065 121.176 119.070 0.068 0.000 2.267 85 H HA -0.252 4.274 4.556 -0.051 0.000 0.302 85 H C 2.059 177.425 175.328 0.063 0.000 1.056 85 H CA 2.646 58.692 56.048 -0.003 0.000 1.269 85 H CB -0.145 29.566 29.762 -0.086 0.000 1.385 85 H HN -0.412 7.892 8.280 0.213 0.104 0.501 86 E N -1.610 118.649 120.200 0.099 0.000 2.253 86 E HA -0.410 3.876 4.350 -0.107 0.000 0.202 86 E C 2.516 179.202 176.600 0.144 0.000 1.014 86 E CA 3.062 59.470 56.400 0.014 0.000 0.823 86 E CB -0.956 28.738 29.700 -0.011 0.000 0.736 86 E HN -0.323 8.086 8.360 0.081 0.000 0.478 87 F N 0.659 120.636 119.950 0.046 0.000 2.063 87 F HA -0.389 4.112 4.527 -0.045 0.000 0.298 87 F C 0.919 176.734 175.800 0.025 0.000 1.105 87 F CA 2.320 60.329 58.000 0.016 0.000 1.215 87 F CB -0.390 38.640 39.000 0.050 0.000 0.972 87 F HN -0.729 7.646 8.300 0.344 0.132 0.483 88 F N -1.551 118.351 119.950 -0.080 0.000 2.085 88 F HA -0.440 3.919 4.527 -0.279 0.000 0.299 88 F C 0.571 176.263 175.800 -0.180 0.000 1.096 88 F CA 1.903 59.802 58.000 -0.169 0.000 1.227 88 F CB 0.285 39.277 39.000 -0.015 0.000 0.983 88 F HN -0.679 7.866 8.300 0.407 0.000 0.482 89 E N -0.925 119.200 120.200 -0.124 0.000 2.877 89 E HA -0.399 3.836 4.350 -0.191 0.000 0.230 89 E C -0.754 175.647 176.600 -0.331 0.000 1.126 89 E CA 0.830 57.108 56.400 -0.203 0.000 0.946 89 E CB -0.510 29.138 29.700 -0.087 0.000 0.965 89 E HN -0.528 7.798 8.360 0.095 0.091 0.529 90 H N 3.724 122.516 119.070 -0.463 0.000 2.481 90 H HA 0.080 4.437 4.556 -0.331 0.000 0.339 90 H C 0.193 175.386 175.328 -0.226 0.000 1.131 90 H CA 0.309 56.138 56.048 -0.365 0.000 1.301 90 H CB 1.560 31.061 29.762 -0.434 0.000 1.476 90 H HN -0.232 7.775 8.280 -0.455 0.000 0.529 91 E N 0.000 120.246 120.200 0.076 0.000 2.725 91 E HA 0.000 4.365 4.350 0.026 0.000 0.291 91 E CA 0.000 56.414 56.400 0.023 0.000 0.976 91 E CB 0.000 29.705 29.700 0.008 0.000 0.812 91 E HN 0.000 8.436 8.360 0.126 0.000 0.440