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 2juz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAQHSKYSDA QLSAIVNDMI AVLEKHKAPV DLSLIALGNM ASNLLTTSVP DATA SEQUENCE QTQCEALAQA FSNSLINAVK TRLEHHHHHH 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 M HA 0.000 4.549 4.480 0.115 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.341 55.300 0.069 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 A N -0.365 122.422 122.820 -0.055 0.000 6.560 2 A HA -0.282 3.974 4.320 -0.106 0.000 0.337 2 A C -1.565 175.785 177.584 -0.390 0.000 1.915 2 A CA 0.465 52.419 52.037 -0.138 0.000 0.634 2 A CB -0.591 18.370 19.000 -0.064 0.000 1.742 2 A HN -0.105 8.023 8.150 -0.038 0.000 0.412 3 Q N 0.172 119.770 119.800 -0.336 0.000 2.260 3 Q HA -0.053 3.974 4.340 -0.520 0.000 0.242 3 Q C -0.171 175.542 176.000 -0.480 0.000 0.932 3 Q CA 0.212 55.763 55.803 -0.421 0.000 0.891 3 Q CB 0.846 29.466 28.738 -0.197 0.000 1.222 3 Q HN 0.114 8.266 8.270 -0.197 0.000 0.453 4 H N 1.460 120.537 119.070 0.012 0.000 2.545 4 H HA 0.251 4.827 4.556 0.034 0.000 0.251 4 H C -0.447 174.907 175.328 0.042 0.000 0.934 4 H CA -0.109 55.957 56.048 0.030 0.000 1.116 4 H CB 2.034 31.815 29.762 0.033 0.000 1.439 4 H HN 0.228 8.501 8.280 -0.322 -0.186 0.445 5 S N -1.179 114.595 115.700 0.122 0.000 2.557 5 S HA 0.179 4.725 4.470 0.127 0.000 0.291 5 S C -0.470 174.113 174.600 -0.029 0.000 1.116 5 S CA -1.671 56.595 58.200 0.110 0.000 0.992 5 S CB 1.032 64.350 63.200 0.197 0.000 1.028 5 S HN -0.109 8.633 8.310 0.103 -0.370 0.484 6 K N 6.348 126.605 120.400 -0.238 0.000 2.296 6 K HA -0.103 4.081 4.320 -0.226 0.000 0.200 6 K C 0.496 176.872 176.600 -0.374 0.000 1.048 6 K CA 1.946 57.998 56.287 -0.391 0.000 0.966 6 K CB 0.041 32.192 32.500 -0.581 0.000 0.754 6 K HN 0.472 8.552 8.250 -0.283 0.000 0.466 7 Y N -2.137 118.168 120.300 0.008 0.000 2.217 7 Y HA 0.030 4.583 4.550 0.004 0.000 0.286 7 Y C 0.437 176.343 175.900 0.010 0.000 1.117 7 Y CA 0.203 58.307 58.100 0.007 0.000 1.113 7 Y CB 0.803 39.267 38.460 0.007 0.000 1.053 7 Y HN -0.749 7.395 8.280 -0.152 0.045 0.501 8 S N -0.287 115.553 115.700 0.233 0.000 2.721 8 S HA 0.161 4.688 4.470 0.094 0.000 0.264 8 S C -0.579 174.095 174.600 0.122 0.000 1.161 8 S CA -0.704 57.574 58.200 0.129 0.000 1.113 8 S CB 0.963 64.223 63.200 0.100 0.000 1.079 8 S HN -0.523 7.993 8.310 0.342 0.000 0.479 9 D N 8.550 129.012 120.400 0.103 0.000 2.263 9 D HA -0.325 4.405 4.640 0.150 0.000 0.208 9 D C 0.744 177.103 176.300 0.099 0.000 0.971 9 D CA 3.042 57.116 54.000 0.124 0.000 0.867 9 D CB 0.333 41.215 40.800 0.136 0.000 0.929 9 D HN 0.679 9.097 8.370 0.080 0.000 0.492 10 A N -1.111 121.753 122.820 0.073 0.000 1.854 10 A HA -0.163 4.185 4.320 0.047 0.000 0.214 10 A C 2.139 179.750 177.584 0.044 0.000 1.192 10 A CA 3.070 55.138 52.037 0.051 0.000 0.611 10 A CB -0.539 18.486 19.000 0.041 0.000 0.832 10 A HN -0.350 7.800 8.150 0.072 0.043 0.442 11 Q N -1.055 118.774 119.800 0.049 0.000 2.084 11 Q HA -0.334 4.021 4.340 0.025 0.000 0.202 11 Q C 2.533 178.554 176.000 0.036 0.000 0.978 11 Q CA 2.940 58.765 55.803 0.036 0.000 0.844 11 Q CB 0.015 28.773 28.738 0.033 0.000 0.898 11 Q HN -0.492 7.747 8.270 0.059 0.067 0.426 12 L N -0.103 121.155 121.223 0.059 0.000 1.989 12 L HA -0.369 3.998 4.340 0.045 0.000 0.211 12 L C 1.575 178.465 176.870 0.034 0.000 1.071 12 L CA 3.368 58.242 54.840 0.058 0.000 0.749 12 L CB -0.266 41.852 42.059 0.097 0.000 0.890 12 L HN 0.107 8.385 8.230 0.080 0.000 0.431 13 S N -0.465 115.254 115.700 0.031 0.000 2.383 13 S HA -0.469 3.997 4.470 -0.008 0.000 0.229 13 S C 2.217 176.820 174.600 0.006 0.000 1.030 13 S CA 4.290 62.495 58.200 0.007 0.000 1.002 13 S CB -0.585 62.617 63.200 0.004 0.000 0.829 13 S HN -0.403 7.936 8.310 0.048 0.000 0.467 14 A N 1.805 124.633 122.820 0.013 0.000 1.902 14 A HA -0.282 4.042 4.320 0.006 0.000 0.217 14 A C 1.858 179.446 177.584 0.007 0.000 1.181 14 A CA 3.001 55.043 52.037 0.009 0.000 0.623 14 A CB -0.909 18.097 19.000 0.011 0.000 0.818 14 A HN 0.032 8.114 8.150 0.020 0.081 0.443 15 I N -1.268 119.307 120.570 0.008 0.000 2.142 15 I HA -0.573 3.599 4.170 0.003 0.000 0.240 15 I C 1.777 177.897 176.117 0.005 0.000 1.078 15 I CA 4.227 65.530 61.300 0.005 0.000 1.343 15 I CB -0.159 37.842 38.000 0.003 0.000 1.046 15 I HN -0.287 7.847 8.210 0.012 0.082 0.405 16 V N -1.290 118.627 119.914 0.006 0.000 2.407 16 V HA -0.478 3.646 4.120 0.006 0.000 0.248 16 V C 2.104 178.199 176.094 0.002 0.000 1.055 16 V CA 3.255 65.558 62.300 0.004 0.000 1.049 16 V CB -1.409 30.413 31.823 -0.000 0.000 0.662 16 V HN -0.014 8.180 8.190 0.008 0.000 0.455 17 N N 0.380 119.080 118.700 -0.000 0.000 2.084 17 N HA -0.364 4.375 4.740 -0.003 0.000 0.190 17 N C 1.896 177.409 175.510 0.004 0.000 1.030 17 N CA 3.966 57.016 53.050 -0.000 0.000 0.849 17 N CB 0.142 38.629 38.487 -0.001 0.000 1.012 17 N HN 0.135 8.400 8.380 0.000 0.115 0.423 18 D N 0.401 120.805 120.400 0.006 0.000 2.224 18 D HA -0.153 4.492 4.640 0.008 0.000 0.205 18 D C 1.893 178.201 176.300 0.013 0.000 0.965 18 D CA 2.452 56.457 54.000 0.009 0.000 0.852 18 D CB 0.124 40.929 40.800 0.008 0.000 0.947 18 D HN -0.122 8.250 8.370 0.005 0.000 0.494 19 M N 0.405 120.011 119.600 0.011 0.000 2.117 19 M HA -0.378 4.111 4.480 0.016 0.000 0.262 19 M C 1.994 178.304 176.300 0.017 0.000 1.065 19 M CA 4.235 59.543 55.300 0.013 0.000 1.114 19 M CB -0.016 32.589 32.600 0.009 0.000 1.361 19 M HN -0.214 7.985 8.290 0.008 0.096 0.408 20 I N -1.385 119.193 120.570 0.013 0.000 2.252 20 I HA -0.570 3.609 4.170 0.015 0.000 0.245 20 I C 1.554 177.682 176.117 0.018 0.000 1.102 20 I CA 3.638 64.947 61.300 0.014 0.000 1.385 20 I CB -0.541 37.463 38.000 0.007 0.000 1.064 20 I HN -0.535 7.600 8.210 0.009 0.081 0.414 21 A N -0.001 122.829 122.820 0.016 0.000 1.877 21 A HA -0.268 4.059 4.320 0.012 0.000 0.216 21 A C 2.007 179.607 177.584 0.028 0.000 1.186 21 A CA 3.413 55.460 52.037 0.016 0.000 0.620 21 A CB -0.756 18.250 19.000 0.010 0.000 0.822 21 A HN -0.211 7.868 8.150 0.013 0.079 0.443 22 V N -4.598 115.341 119.914 0.041 0.000 2.626 22 V HA -0.431 3.730 4.120 0.068 0.000 0.252 22 V C 1.275 177.444 176.094 0.125 0.000 1.067 22 V CA 3.263 65.611 62.300 0.079 0.000 1.081 22 V CB -0.204 31.667 31.823 0.080 0.000 0.686 22 V HN 0.327 8.426 8.190 0.033 0.111 0.468 23 L N 0.784 122.054 121.223 0.078 0.000 2.005 23 L HA -0.314 4.081 4.340 0.091 0.000 0.207 23 L C 1.791 178.708 176.870 0.080 0.000 1.072 23 L CA 3.322 58.208 54.840 0.076 0.000 0.744 23 L CB -0.243 41.839 42.059 0.039 0.000 0.895 23 L HN -0.594 7.568 8.230 0.053 0.100 0.433 24 E N -2.446 117.783 120.200 0.047 0.000 2.204 24 E HA -0.379 3.989 4.350 0.031 0.000 0.195 24 E C 2.621 179.233 176.600 0.019 0.000 0.990 24 E CA 2.507 58.924 56.400 0.030 0.000 0.821 24 E CB -0.626 29.083 29.700 0.015 0.000 0.750 24 E HN -0.050 8.333 8.360 0.038 0.000 0.477 25 K N -1.199 119.211 120.400 0.016 0.000 2.209 25 K HA -0.237 4.047 4.320 -0.059 0.000 0.204 25 K C 1.436 177.956 176.600 -0.133 0.000 1.048 25 K CA 2.428 58.683 56.287 -0.054 0.000 0.940 25 K CB 0.007 32.474 32.500 -0.056 0.000 0.729 25 K HN 0.023 8.083 8.250 0.037 0.212 0.451 26 H N -4.398 114.671 119.070 -0.001 0.000 2.654 26 H HA 0.055 4.610 4.556 -0.001 0.000 0.264 26 H C -1.365 173.962 175.328 -0.001 0.000 0.954 26 H CA 0.735 56.783 56.048 -0.001 0.000 1.199 26 H CB 1.276 31.037 29.762 -0.001 0.000 1.446 26 H HN -0.608 7.602 8.280 0.147 0.158 0.516 27 K N -2.943 117.515 120.400 0.097 0.000 5.420 27 K HA -0.355 3.990 4.320 0.042 0.000 0.407 27 K C -1.211 175.424 176.600 0.059 0.000 1.074 27 K CA 0.665 56.985 56.287 0.056 0.000 1.247 27 K CB -3.250 29.269 32.500 0.032 0.000 1.725 27 K HN -0.183 8.019 8.250 0.091 0.103 0.408 28 A N 3.489 126.339 122.820 0.050 0.000 2.355 28 A HA 0.368 4.707 4.320 0.032 0.000 0.317 28 A C -2.802 174.794 177.584 0.021 0.000 1.094 28 A CA -2.499 49.558 52.037 0.033 0.000 0.764 28 A CB 1.811 20.827 19.000 0.026 0.000 1.230 28 A HN -0.020 8.160 8.150 0.049 0.000 0.448 29 P HA 0.107 4.533 4.420 0.011 0.000 0.273 29 P C 0.435 177.740 177.300 0.008 0.000 1.250 29 P CA -1.000 62.106 63.100 0.010 0.000 0.793 29 P CB 0.916 32.621 31.700 0.008 0.000 1.011 30 V N 1.271 121.189 119.914 0.007 0.000 2.453 30 V HA -0.464 3.660 4.120 0.006 0.000 0.252 30 V C 0.977 177.074 176.094 0.004 0.000 1.068 30 V CA 2.946 65.249 62.300 0.005 0.000 1.070 30 V CB 0.172 31.997 31.823 0.004 0.000 0.664 30 V HN 0.320 8.513 8.190 0.006 0.000 0.461 31 D N -0.788 119.614 120.400 0.004 0.000 2.095 31 D HA -0.251 4.391 4.640 0.003 0.000 0.192 31 D C 2.573 178.874 176.300 0.001 0.000 0.990 31 D CA 3.787 57.788 54.000 0.003 0.000 0.836 31 D CB -0.792 40.010 40.800 0.003 0.000 0.979 31 D HN 0.093 8.445 8.370 0.004 0.021 0.447 32 L N -0.737 120.486 121.223 0.000 0.000 2.127 32 L HA -0.293 4.043 4.340 -0.006 0.000 0.211 32 L C 2.573 179.439 176.870 -0.008 0.000 1.089 32 L CA 2.434 57.272 54.840 -0.005 0.000 0.757 32 L CB -0.273 41.783 42.059 -0.005 0.000 0.899 32 L HN -0.287 7.944 8.230 0.002 0.000 0.434 33 S N -0.285 115.414 115.700 -0.003 0.000 2.382 33 S HA -0.263 4.203 4.470 -0.008 0.000 0.228 33 S C 2.483 177.082 174.600 -0.001 0.000 1.027 33 S CA 3.528 61.727 58.200 -0.002 0.000 0.991 33 S CB -0.330 62.873 63.200 0.004 0.000 0.823 33 S HN -0.087 8.206 8.310 0.001 0.017 0.469 34 L N 0.422 121.646 121.223 0.002 0.000 2.179 34 L HA -0.202 4.142 4.340 0.008 0.000 0.208 34 L C 2.069 178.941 176.870 0.002 0.000 1.096 34 L CA 2.648 57.491 54.840 0.005 0.000 0.779 34 L CB -0.100 41.963 42.059 0.007 0.000 0.922 34 L HN -0.355 7.772 8.230 0.002 0.105 0.443 35 I N -0.105 120.464 120.570 -0.002 0.000 2.179 35 I HA -0.477 3.692 4.170 -0.001 0.000 0.242 35 I C 1.969 178.080 176.117 -0.009 0.000 1.088 35 I CA 2.105 63.403 61.300 -0.005 0.000 1.357 35 I CB -1.980 36.016 38.000 -0.007 0.000 1.051 35 I HN 0.199 8.322 8.210 -0.002 0.085 0.409 36 A N -0.178 122.632 122.820 -0.015 0.000 1.902 36 A HA -0.259 4.045 4.320 -0.026 0.000 0.217 36 A C 2.133 179.708 177.584 -0.015 0.000 1.181 36 A CA 3.249 55.273 52.037 -0.023 0.000 0.623 36 A CB -0.798 18.180 19.000 -0.037 0.000 0.818 36 A HN 0.253 8.394 8.150 -0.016 0.000 0.443 37 L N -1.336 119.882 121.223 -0.007 0.000 2.093 37 L HA -0.228 4.111 4.340 -0.003 0.000 0.208 37 L C 1.789 178.662 176.870 0.005 0.000 1.085 37 L CA 2.449 57.289 54.840 0.001 0.000 0.755 37 L CB -0.450 41.615 42.059 0.010 0.000 0.904 37 L HN -0.595 7.562 8.230 -0.006 0.069 0.435 38 G N -1.643 107.160 108.800 0.005 0.000 2.421 38 G HA2 -0.440 3.529 3.960 0.015 0.000 0.216 38 G HA3 -0.440 3.525 3.960 0.008 0.000 0.216 38 G C 1.077 175.979 174.900 0.002 0.000 1.171 38 G CA 2.262 47.367 45.100 0.008 0.000 0.775 38 G HN 0.621 8.727 8.290 0.004 0.187 0.543 39 N N 2.175 120.873 118.700 -0.004 0.000 2.120 39 N HA -0.323 4.414 4.740 -0.006 0.000 0.188 39 N C 1.984 177.488 175.510 -0.010 0.000 1.024 39 N CA 3.500 56.545 53.050 -0.008 0.000 0.852 39 N CB 0.045 38.525 38.487 -0.012 0.000 1.003 39 N HN -0.254 8.123 8.380 -0.005 0.000 0.424 40 M N 0.928 120.520 119.600 -0.012 0.000 2.067 40 M HA -0.369 4.100 4.480 -0.018 0.000 0.260 40 M C 1.268 177.559 176.300 -0.014 0.000 1.069 40 M CA 3.784 59.075 55.300 -0.015 0.000 1.117 40 M CB 0.101 32.692 32.600 -0.016 0.000 1.334 40 M HN 0.129 8.413 8.290 -0.011 0.000 0.407 41 A N -1.659 121.156 122.820 -0.008 0.000 1.873 41 A HA -0.429 3.878 4.320 -0.020 0.000 0.218 41 A C 1.945 179.522 177.584 -0.010 0.000 1.193 41 A CA 3.393 55.425 52.037 -0.009 0.000 0.629 41 A CB -0.956 18.051 19.000 0.011 0.000 0.826 41 A HN 0.651 8.683 8.150 -0.003 0.116 0.447 42 S N -1.336 114.362 115.700 -0.004 0.000 2.356 42 S HA -0.408 4.062 4.470 -0.001 0.000 0.223 42 S C 2.364 176.958 174.600 -0.009 0.000 1.032 42 S CA 4.380 62.578 58.200 -0.003 0.000 1.005 42 S CB -0.202 62.998 63.200 0.000 0.000 0.867 42 S HN -0.241 8.069 8.310 -0.000 0.000 0.449 43 N N 2.629 121.322 118.700 -0.011 0.000 2.166 43 N HA -0.174 4.560 4.740 -0.011 0.000 0.186 43 N C 1.849 177.348 175.510 -0.018 0.000 1.019 43 N CA 3.109 56.151 53.050 -0.013 0.000 0.856 43 N CB 0.021 38.500 38.487 -0.014 0.000 0.993 43 N HN -0.155 8.218 8.380 -0.011 0.000 0.426 44 L N -0.737 120.473 121.223 -0.022 0.000 2.027 44 L HA -0.306 4.017 4.340 -0.027 0.000 0.206 44 L C 2.039 178.891 176.870 -0.030 0.000 1.074 44 L CA 3.327 58.150 54.840 -0.029 0.000 0.745 44 L CB -0.150 41.886 42.059 -0.038 0.000 0.898 44 L HN -0.000 8.217 8.230 -0.022 0.000 0.433 45 L N -3.268 117.937 121.223 -0.029 0.000 2.191 45 L HA -0.310 4.009 4.340 -0.034 0.000 0.212 45 L C 2.008 178.867 176.870 -0.018 0.000 1.103 45 L CA 3.112 57.935 54.840 -0.027 0.000 0.769 45 L CB -0.428 41.617 42.059 -0.023 0.000 0.908 45 L HN -0.370 7.843 8.230 -0.028 0.000 0.438 46 T N -7.665 106.880 114.554 -0.015 0.000 3.163 46 T HA 0.173 4.671 4.350 -0.009 -0.153 0.252 46 T C 0.177 174.870 174.700 -0.012 0.000 1.056 46 T CA 1.082 63.175 62.100 -0.011 0.000 0.947 46 T CB -0.413 68.450 68.868 -0.008 0.000 1.016 46 T HN -0.348 7.735 8.240 -0.016 0.147 0.554 47 T N 1.953 116.498 114.554 -0.015 0.000 3.313 47 T HA 0.157 4.500 4.350 -0.013 0.000 0.266 47 T C 0.944 175.634 174.700 -0.017 0.000 0.987 47 T CA 0.836 62.927 62.100 -0.015 0.000 1.086 47 T CB 1.739 70.597 68.868 -0.016 0.000 1.159 47 T HN -0.436 7.604 8.240 -0.018 0.189 0.450 48 S N 1.170 116.857 115.700 -0.021 0.000 2.406 48 S HA -0.003 4.454 4.470 -0.022 0.000 0.224 48 S C -0.311 174.276 174.600 -0.021 0.000 1.030 48 S CA 2.277 60.462 58.200 -0.024 0.000 0.958 48 S CB 1.245 64.426 63.200 -0.031 0.000 0.811 48 S HN 0.157 8.453 8.310 -0.024 0.000 0.489 49 V N -1.587 118.314 119.914 -0.021 0.000 3.019 49 V HA 0.522 4.632 4.120 -0.016 0.000 0.317 49 V C -2.473 173.613 176.094 -0.012 0.000 1.094 49 V CA -4.005 58.284 62.300 -0.018 0.000 1.000 49 V CB -0.436 31.374 31.823 -0.022 0.000 1.060 49 V HN -0.755 7.421 8.190 -0.022 0.000 0.443 50 P HA 0.013 4.430 4.420 -0.005 0.000 0.261 50 P C 0.269 177.567 177.300 -0.004 0.000 1.183 50 P CA 0.043 63.140 63.100 -0.005 0.000 0.761 50 P CB 0.737 32.435 31.700 -0.003 0.000 0.785 51 Q N 4.321 124.119 119.800 -0.003 0.000 2.045 51 Q HA -0.328 4.010 4.340 -0.003 0.000 0.206 51 Q C 2.716 178.716 176.000 0.001 0.000 0.991 51 Q CA 4.004 59.806 55.803 -0.002 0.000 0.851 51 Q CB -0.751 27.986 28.738 -0.002 0.000 0.911 51 Q HN 0.541 8.808 8.270 -0.004 0.000 0.418 52 T N -3.400 111.154 114.554 0.001 0.000 3.051 52 T HA -0.198 4.154 4.350 0.004 0.000 0.269 52 T C 0.658 175.361 174.700 0.005 0.000 1.127 52 T CA 2.049 64.151 62.100 0.004 0.000 1.107 52 T CB -0.407 68.463 68.868 0.003 0.000 0.898 52 T HN 0.010 8.250 8.240 0.001 0.000 0.517 53 Q N -0.673 119.130 119.800 0.004 0.000 2.442 53 Q HA 0.139 4.484 4.340 0.009 0.000 0.228 53 Q C 1.411 177.415 176.000 0.007 0.000 0.902 53 Q CA 2.112 57.918 55.803 0.006 0.000 0.933 53 Q CB 1.400 30.141 28.738 0.004 0.000 1.071 53 Q HN -0.542 7.538 8.270 0.002 0.192 0.562 54 C N -0.446 118.855 119.300 0.002 0.000 2.422 54 C HA -0.369 4.088 4.460 -0.004 0.000 0.279 54 C C 1.614 176.609 174.990 0.008 0.000 1.305 54 C CA 3.320 62.337 59.018 -0.001 0.000 1.757 54 C CB 0.185 27.919 27.740 -0.009 0.000 1.962 54 C HN 0.721 8.951 8.230 -0.000 0.000 0.499 55 E N 1.804 122.010 120.200 0.010 0.000 2.085 55 E HA -0.436 3.924 4.350 0.017 0.000 0.194 55 E C 1.501 178.116 176.600 0.025 0.000 0.994 55 E CA 3.447 59.856 56.400 0.016 0.000 0.801 55 E CB -0.288 29.420 29.700 0.013 0.000 0.743 55 E HN -0.420 7.929 8.360 0.007 0.016 0.453 56 A N -0.603 122.230 122.820 0.023 0.000 1.898 56 A HA -0.185 4.153 4.320 0.029 0.000 0.216 56 A C 2.373 179.983 177.584 0.042 0.000 1.181 56 A CA 2.811 54.865 52.037 0.029 0.000 0.620 56 A CB -0.773 18.241 19.000 0.023 0.000 0.819 56 A HN -0.681 7.391 8.150 0.018 0.089 0.442 57 L N -1.194 120.053 121.223 0.039 0.000 2.083 57 L HA -0.365 4.016 4.340 0.068 0.000 0.209 57 L C 2.205 179.130 176.870 0.090 0.000 1.083 57 L CA 2.969 57.842 54.840 0.055 0.000 0.752 57 L CB -0.948 41.125 42.059 0.023 0.000 0.899 57 L HN -0.140 8.107 8.230 0.027 0.000 0.433 58 A N -0.864 121.996 122.820 0.068 0.000 1.883 58 A HA -0.387 4.004 4.320 0.119 0.000 0.217 58 A C 2.421 180.077 177.584 0.120 0.000 1.186 58 A CA 3.442 55.535 52.037 0.095 0.000 0.624 58 A CB -0.952 18.081 19.000 0.056 0.000 0.822 58 A HN 0.643 8.700 8.150 0.042 0.118 0.444 59 Q N -1.355 118.492 119.800 0.079 0.000 2.050 59 Q HA -0.344 4.031 4.340 0.058 0.000 0.202 59 Q C 2.506 178.549 176.000 0.071 0.000 0.980 59 Q CA 2.741 58.582 55.803 0.063 0.000 0.840 59 Q CB -0.303 28.460 28.738 0.041 0.000 0.898 59 Q HN -0.349 7.958 8.270 0.062 0.000 0.424 60 A N 0.207 123.078 122.820 0.084 0.000 1.883 60 A HA -0.276 4.076 4.320 0.053 0.000 0.217 60 A C 2.093 179.745 177.584 0.113 0.000 1.186 60 A CA 3.131 55.219 52.037 0.084 0.000 0.624 60 A CB -0.826 18.226 19.000 0.088 0.000 0.822 60 A HN 0.420 8.508 8.150 0.080 0.110 0.444 61 F N -1.042 118.914 119.950 0.010 0.000 2.134 61 F HA -0.355 4.180 4.527 0.013 0.000 0.299 61 F C 1.704 177.510 175.800 0.010 0.000 1.097 61 F CA 2.925 60.931 58.000 0.012 0.000 1.264 61 F CB 0.273 39.280 39.000 0.012 0.000 1.001 61 F HN 0.480 8.835 8.300 0.281 0.114 0.479 62 S N -0.454 115.295 115.700 0.080 0.000 2.356 62 S HA -0.417 4.021 4.470 -0.053 0.000 0.223 62 S C 2.324 176.880 174.600 -0.072 0.000 1.032 62 S CA 3.574 61.767 58.200 -0.010 0.000 1.005 62 S CB -0.263 62.969 63.200 0.054 0.000 0.867 62 S HN 0.243 8.561 8.310 0.190 0.106 0.449 63 N N 1.546 120.226 118.700 -0.034 0.000 2.223 63 N HA -0.334 4.387 4.740 -0.032 0.000 0.185 63 N C 2.252 177.720 175.510 -0.072 0.000 1.016 63 N CA 3.088 56.116 53.050 -0.037 0.000 0.863 63 N CB -0.066 38.416 38.487 -0.009 0.000 0.983 63 N HN 0.414 8.682 8.380 0.004 0.114 0.429 64 S N 1.119 116.752 115.700 -0.112 0.000 2.368 64 S HA -0.269 4.148 4.470 -0.087 0.000 0.225 64 S C 1.817 176.295 174.600 -0.203 0.000 1.030 64 S CA 3.651 61.762 58.200 -0.148 0.000 0.999 64 S CB -0.104 62.990 63.200 -0.177 0.000 0.844 64 S HN -0.031 8.126 8.310 -0.098 0.094 0.459 65 L N 1.083 122.128 121.223 -0.296 0.000 2.083 65 L HA -0.337 3.849 4.340 -0.257 0.000 0.209 65 L C 1.960 178.751 176.870 -0.131 0.000 1.083 65 L CA 3.089 57.779 54.840 -0.251 0.000 0.752 65 L CB -0.359 41.532 42.059 -0.280 0.000 0.899 65 L HN -0.058 7.872 8.230 -0.359 0.085 0.433 66 I N -0.879 119.632 120.570 -0.099 0.000 2.226 66 I HA -0.535 3.606 4.170 -0.048 0.000 0.245 66 I C 2.207 178.296 176.117 -0.045 0.000 1.100 66 I CA 2.174 63.441 61.300 -0.056 0.000 1.374 66 I CB -1.857 36.121 38.000 -0.037 0.000 1.057 66 I HN 0.287 8.351 8.210 -0.110 0.081 0.413 67 N N 0.587 119.257 118.700 -0.050 0.000 2.166 67 N HA -0.359 4.371 4.740 -0.017 0.000 0.186 67 N C 1.760 177.251 175.510 -0.032 0.000 1.019 67 N CA 3.212 56.242 53.050 -0.032 0.000 0.856 67 N CB -0.284 38.184 38.487 -0.031 0.000 0.993 67 N HN 0.171 8.332 8.380 -0.065 0.180 0.426 68 A N 0.148 122.935 122.820 -0.056 0.000 1.858 68 A HA -0.234 4.064 4.320 -0.036 0.000 0.216 68 A C 2.377 179.935 177.584 -0.044 0.000 1.190 68 A CA 3.136 55.141 52.037 -0.052 0.000 0.617 68 A CB -0.577 18.376 19.000 -0.078 0.000 0.827 68 A HN -0.095 7.910 8.150 -0.080 0.097 0.443 69 V N -1.416 118.470 119.914 -0.046 0.000 2.295 69 V HA -0.534 3.562 4.120 -0.041 0.000 0.246 69 V C 1.943 178.024 176.094 -0.022 0.000 1.049 69 V CA 3.908 66.186 62.300 -0.036 0.000 1.024 69 V CB -0.991 30.812 31.823 -0.033 0.000 0.648 69 V HN -0.197 7.959 8.190 -0.057 0.000 0.447 70 K N 0.087 120.478 120.400 -0.014 0.000 2.020 70 K HA -0.357 3.966 4.320 0.007 0.000 0.212 70 K C 2.207 178.813 176.600 0.009 0.000 1.050 70 K CA 3.852 60.141 56.287 0.002 0.000 0.929 70 K CB -0.011 32.492 32.500 0.005 0.000 0.714 70 K HN 0.480 8.607 8.250 -0.021 0.111 0.443 71 T N -0.101 114.459 114.554 0.010 0.000 3.148 71 T HA -0.106 4.266 4.350 0.036 0.000 0.253 71 T C 0.551 175.267 174.700 0.027 0.000 1.134 71 T CA 3.054 65.173 62.100 0.031 0.000 1.051 71 T CB -0.259 68.638 68.868 0.048 0.000 0.959 71 T HN 0.108 8.241 8.240 0.002 0.109 0.525 72 R N 1.780 122.269 120.500 -0.018 0.000 2.100 72 R HA -0.201 4.071 4.340 -0.115 0.000 0.220 72 R C 2.018 178.283 176.300 -0.059 0.000 1.091 72 R CA 3.050 59.107 56.100 -0.071 0.000 0.986 72 R CB -0.079 30.169 30.300 -0.086 0.000 0.888 72 R HN -0.490 7.589 8.270 -0.020 0.178 0.444 73 L N -1.172 120.030 121.223 -0.035 0.000 2.095 73 L HA -0.073 4.250 4.340 -0.029 0.000 0.204 73 L C 2.290 179.102 176.870 -0.097 0.000 1.080 73 L CA 2.380 57.204 54.840 -0.027 0.000 0.759 73 L CB -0.315 41.753 42.059 0.015 0.000 0.914 73 L HN -0.484 7.733 8.230 -0.023 0.000 0.439 74 E N -2.119 118.042 120.200 -0.065 0.000 2.351 74 E HA 0.105 4.331 4.350 -0.206 0.000 0.236 74 E C 0.194 176.649 176.600 -0.243 0.000 1.341 74 E CA -1.328 55.003 56.400 -0.116 0.000 1.579 74 E CB -2.613 27.149 29.700 0.104 0.000 1.393 74 E HN 0.174 8.415 8.360 -0.009 0.114 0.438 75 H N 2.677 121.453 119.070 -0.491 0.000 2.989 75 H HA -0.006 4.553 4.556 -0.106 -0.066 0.284 75 H C -1.172 174.004 175.328 -0.254 0.000 1.440 75 H CA -0.623 55.269 56.048 -0.261 0.000 1.209 75 H CB -1.640 28.020 29.762 -0.170 0.000 1.453 75 H HN -0.603 7.340 8.280 -0.351 0.127 0.550 76 H N 0.742 119.829 119.070 0.028 0.000 2.479 76 H HA 0.258 4.809 4.556 -0.008 0.000 0.335 76 H C -0.201 175.132 175.328 0.008 0.000 1.142 76 H CA -0.412 55.641 56.048 0.008 0.000 1.234 76 H CB 1.624 31.410 29.762 0.039 0.000 1.503 76 H HN -0.319 7.734 8.280 -0.202 0.106 0.510 77 H N 0.929 120.016 119.070 0.028 0.000 3.233 77 H HA 0.069 4.665 4.556 0.067 0.000 0.351 77 H C -1.280 173.985 175.328 -0.105 0.000 1.551 77 H CA 0.499 56.533 56.048 -0.023 0.000 1.545 77 H CB 0.477 30.173 29.762 -0.110 0.000 2.269 77 H HN 0.018 8.393 8.280 0.157 0.000 0.701 78 H N 4.078 123.228 119.070 0.134 0.000 2.683 78 H HA 0.347 4.950 4.556 0.077 0.000 0.270 78 H C -0.556 174.812 175.328 0.066 0.000 1.201 78 H CA 0.289 56.382 56.048 0.075 0.000 1.277 78 H CB -0.147 29.619 29.762 0.007 0.000 1.400 78 H HN 0.553 8.970 8.280 0.228 0.000 0.504 79 H N 0.594 119.755 119.070 0.152 0.000 1.816 79 H HA -0.088 4.540 4.556 0.120 0.000 0.117 79 H C -1.369 174.075 175.328 0.193 0.000 0.917 79 H CA 0.700 56.831 56.048 0.138 0.000 0.429 79 H CB 1.351 31.170 29.762 0.094 0.000 0.328 79 H HN 0.514 8.908 8.280 0.191 0.000 0.225 80 H N 0.000 119.203 119.070 0.222 0.000 2.539 80 H HA 0.000 4.612 4.556 0.093 0.000 0.296 80 H CA 0.000 56.130 56.048 0.137 0.000 1.023 80 H CB 0.000 29.845 29.762 0.138 0.000 1.292 80 H HN 0.000 8.507 8.280 0.379 0.000 0.496