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 1dny_1_A DATA FIRST_RESID 8 DATA SEQUENCE YVAPTNAVES KLAEIWERVL GVSGIGILDN FFQIGGHSLK AMAVAAQVHR DATA SEQUENCE EYQVELPLKV LFAQPTIKAL AQYVAT 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 8 Y HA 0.000 4.522 4.550 -0.047 0.000 0.000 8 Y C 0.000 175.882 175.900 -0.030 0.000 0.000 8 Y CA 0.000 58.077 58.100 -0.039 0.000 0.000 8 Y CB 0.000 38.433 38.460 -0.046 0.000 0.000 9 V N 0.712 120.372 119.914 -0.423 0.000 3.542 9 V HA 0.207 4.108 4.120 -0.365 0.000 0.296 9 V C -1.355 174.412 176.094 -0.544 0.000 1.364 9 V CA 0.029 62.086 62.300 -0.404 0.000 1.118 9 V CB 0.171 31.878 31.823 -0.194 0.000 0.972 9 V HN -0.187 7.844 8.190 -0.265 0.000 0.430 10 A N -0.483 121.816 122.820 -0.868 0.000 2.602 10 A HA 0.092 4.064 4.320 -0.579 0.000 0.301 10 A C -3.112 174.293 177.584 -0.299 0.000 0.972 10 A CA -0.630 51.071 52.037 -0.560 0.000 0.704 10 A CB -0.103 18.746 19.000 -0.251 0.000 1.264 10 A HN -0.534 6.829 8.150 -1.191 0.072 0.410 11 P HA 0.268 4.868 4.420 0.300 0.000 0.302 11 P C -1.358 175.964 177.300 0.036 0.000 1.307 11 P CA -0.530 62.662 63.100 0.152 0.000 0.754 11 P CB 0.761 32.553 31.700 0.152 0.000 1.298 12 T N -3.871 110.698 114.554 0.025 0.000 2.975 12 T HA 0.102 4.448 4.350 -0.006 0.000 0.257 12 T C -0.933 173.765 174.700 -0.003 0.000 1.003 12 T CA 0.657 62.757 62.100 0.001 0.000 0.932 12 T CB 0.808 69.673 68.868 -0.005 0.000 1.087 12 T HN -0.189 8.332 8.240 0.027 -0.264 0.512 13 N N -1.393 117.309 118.700 0.003 0.000 2.598 13 N HA 0.062 4.802 4.740 0.000 0.000 0.263 13 N C -1.296 174.223 175.510 0.015 0.000 1.254 13 N CA -0.761 52.290 53.050 0.001 0.000 0.863 13 N CB 2.259 40.739 38.487 -0.011 0.000 1.586 13 N HN -0.772 7.615 8.380 0.010 -0.001 0.491 14 A N 1.275 124.108 122.820 0.023 0.000 2.125 14 A HA -0.110 4.239 4.320 0.048 0.000 0.219 14 A C 1.214 178.837 177.584 0.065 0.000 1.156 14 A CA 2.322 54.386 52.037 0.046 0.000 0.671 14 A CB -0.407 18.624 19.000 0.051 0.000 0.794 14 A HN 0.543 8.702 8.150 0.016 0.000 0.459 15 V N -1.558 118.378 119.914 0.036 0.000 2.307 15 V HA -0.435 3.740 4.120 0.092 0.000 0.245 15 V C 1.802 177.928 176.094 0.053 0.000 1.045 15 V CA 4.387 66.707 62.300 0.034 0.000 1.024 15 V CB -0.112 31.677 31.823 -0.055 0.000 0.651 15 V HN -0.076 8.065 8.190 0.012 0.057 0.449 16 E N -0.969 119.236 120.200 0.009 0.000 2.208 16 E HA -0.269 4.040 4.350 -0.068 0.000 0.193 16 E C 2.608 179.205 176.600 -0.004 0.000 0.988 16 E CA 2.462 58.840 56.400 -0.037 0.000 0.828 16 E CB -0.563 29.100 29.700 -0.062 0.000 0.763 16 E HN -0.453 7.827 8.360 0.001 0.081 0.478 17 S N 0.989 116.717 115.700 0.046 0.000 2.359 17 S HA -0.395 4.129 4.470 0.089 0.000 0.224 17 S C 1.562 176.212 174.600 0.083 0.000 1.035 17 S CA 3.614 61.857 58.200 0.073 0.000 1.018 17 S CB 0.074 63.316 63.200 0.070 0.000 0.876 17 S HN 0.018 8.275 8.310 0.045 0.080 0.448 18 K N 1.876 122.343 120.400 0.112 0.000 1.984 18 K HA -0.195 4.192 4.320 0.110 0.000 0.209 18 K C 2.030 178.720 176.600 0.150 0.000 1.046 18 K CA 2.011 58.380 56.287 0.136 0.000 0.934 18 K CB -0.441 32.177 32.500 0.196 0.000 0.717 18 K HN -0.390 7.934 8.250 0.123 0.000 0.438 19 L N -2.623 118.698 121.223 0.163 0.000 2.351 19 L HA -0.355 4.192 4.340 0.345 0.000 0.220 19 L C 2.000 178.915 176.870 0.075 0.000 1.127 19 L CA 3.397 58.358 54.840 0.202 0.000 0.786 19 L CB -0.378 41.760 42.059 0.131 0.000 0.914 19 L HN -0.298 8.032 8.230 0.168 0.000 0.443 20 A N -0.049 122.754 122.820 -0.027 0.000 1.854 20 A HA -0.300 3.860 4.320 -0.267 0.000 0.214 20 A C 1.612 179.256 177.584 0.100 0.000 1.192 20 A CA 3.017 55.006 52.037 -0.080 0.000 0.611 20 A CB -0.860 18.110 19.000 -0.050 0.000 0.832 20 A HN 0.138 8.043 8.150 0.010 0.251 0.442 21 E N -0.572 119.698 120.200 0.115 0.000 2.012 21 E HA -0.360 4.059 4.350 0.114 0.000 0.197 21 E C 2.360 179.058 176.600 0.162 0.000 1.007 21 E CA 3.027 59.501 56.400 0.124 0.000 0.816 21 E CB 0.109 29.867 29.700 0.098 0.000 0.762 21 E HN -0.632 7.723 8.360 0.100 0.066 0.451 22 I N -0.397 120.283 120.570 0.182 0.000 2.113 22 I HA -0.498 3.749 4.170 0.130 0.000 0.242 22 I C 1.207 177.476 176.117 0.253 0.000 1.057 22 I CA 3.051 64.467 61.300 0.194 0.000 1.314 22 I CB -0.406 37.723 38.000 0.216 0.000 1.022 22 I HN -0.271 8.040 8.210 0.168 0.000 0.408 23 W N -1.125 120.217 121.300 0.070 0.000 2.290 23 W HA -0.550 4.196 4.660 0.144 0.000 0.328 23 W C 2.375 178.914 176.519 0.033 0.000 1.272 23 W CA 4.280 61.665 57.345 0.066 0.000 1.262 23 W CB -0.451 28.998 29.460 -0.018 0.000 1.151 23 W HN -0.415 8.003 8.180 0.585 0.113 0.473 24 E N -3.348 117.009 120.200 0.261 0.000 2.150 24 E HA -0.413 4.062 4.350 0.129 -0.047 0.193 24 E C 2.521 179.176 176.600 0.092 0.000 0.985 24 E CA 2.522 59.007 56.400 0.141 0.000 0.814 24 E CB -0.453 29.317 29.700 0.115 0.000 0.752 24 E HN -0.191 8.341 8.360 0.286 0.000 0.466 25 R N 0.517 121.073 120.500 0.094 0.000 2.054 25 R HA -0.251 4.119 4.340 0.050 0.000 0.223 25 R C 2.707 179.029 176.300 0.037 0.000 1.176 25 R CA 3.052 59.187 56.100 0.059 0.000 0.934 25 R CB 0.066 30.402 30.300 0.059 0.000 0.828 25 R HN -0.167 8.063 8.270 0.124 0.115 0.441 26 V N 0.320 120.253 119.914 0.032 0.000 2.469 26 V HA -0.394 3.725 4.120 -0.003 0.000 0.251 26 V C 1.237 177.319 176.094 -0.020 0.000 1.064 26 V CA 3.973 66.271 62.300 -0.003 0.000 1.066 26 V CB 0.087 31.897 31.823 -0.022 0.000 0.667 26 V HN -0.053 8.169 8.190 0.052 0.000 0.461 27 L N -7.527 113.683 121.223 -0.022 0.000 2.446 27 L HA -0.080 4.232 4.340 -0.047 0.000 0.219 27 L C 0.146 177.014 176.870 -0.004 0.000 1.116 27 L CA -0.001 54.816 54.840 -0.038 0.000 0.844 27 L CB 0.327 42.337 42.059 -0.083 0.000 0.970 27 L HN -0.424 7.791 8.230 0.001 0.016 0.457 28 G N -2.054 106.755 108.800 0.014 0.000 2.160 28 G HA2 -0.299 3.687 3.960 0.023 0.000 0.244 28 G HA3 -0.299 3.668 3.960 0.010 0.000 0.244 28 G C -0.353 174.561 174.900 0.024 0.000 1.022 28 G CA 0.522 45.633 45.100 0.018 0.000 0.741 28 G HN -0.421 7.641 8.290 0.023 0.242 0.508 29 V N -1.449 118.489 119.914 0.039 0.000 3.406 29 V HA 0.422 4.560 4.120 0.030 0.000 0.305 29 V C -0.355 175.772 176.094 0.054 0.000 1.136 29 V CA -2.796 59.530 62.300 0.044 0.000 1.011 29 V CB 1.611 33.469 31.823 0.059 0.000 1.221 29 V HN -0.477 7.622 8.190 0.049 0.120 0.454 30 S N 1.289 117.021 115.700 0.054 0.000 2.312 30 S HA 0.137 4.647 4.470 0.067 0.000 0.173 30 S C -0.400 174.245 174.600 0.076 0.000 1.488 30 S CA -0.459 57.778 58.200 0.061 0.000 1.239 30 S CB -0.525 62.704 63.200 0.048 0.000 1.215 30 S HN 0.124 8.463 8.310 0.048 0.000 0.438 31 G N 4.852 113.705 108.800 0.089 0.000 2.906 31 G HA2 -0.173 3.920 3.960 0.222 0.000 0.196 31 G HA3 -0.173 3.878 3.960 0.151 0.000 0.196 31 G C -1.511 173.369 174.900 -0.033 0.000 2.215 31 G CA -0.455 44.727 45.100 0.135 0.000 1.518 31 G HN 0.099 8.439 8.290 0.084 0.000 0.495 32 I N -1.280 119.255 120.570 -0.059 0.000 9.048 32 I HA -0.442 3.683 4.170 -0.076 0.000 0.126 32 I C -0.188 175.563 176.117 -0.610 0.000 1.834 32 I CA 0.616 61.799 61.300 -0.195 0.000 2.085 32 I CB 0.104 38.050 38.000 -0.091 0.000 3.888 32 I HN -0.262 7.958 8.210 0.016 0.000 0.184 33 G N 1.026 109.532 108.800 -0.490 0.000 3.182 33 G HA2 0.404 4.011 3.960 -0.587 0.000 0.167 33 G HA3 0.404 4.293 3.960 -0.215 -0.059 0.167 33 G C -2.160 172.329 174.900 -0.686 0.000 1.537 33 G CA -0.515 44.273 45.100 -0.520 0.000 1.046 33 G HN -0.606 7.668 8.290 -0.294 -0.161 0.580 34 I N -2.290 118.055 120.570 -0.376 0.000 3.674 34 I HA 0.135 3.981 4.170 -0.541 0.000 0.248 34 I C 0.970 176.850 176.117 -0.394 0.000 1.134 34 I CA 0.943 62.012 61.300 -0.384 0.000 1.519 34 I CB 1.744 39.654 38.000 -0.150 0.000 1.598 34 I HN -0.202 7.876 8.210 -0.219 0.000 0.442 35 L N -0.162 120.928 121.223 -0.222 0.000 2.862 35 L HA 0.096 4.330 4.340 -0.177 0.000 0.240 35 L C -0.778 176.012 176.870 -0.133 0.000 1.283 35 L CA -0.569 54.176 54.840 -0.158 0.000 1.117 35 L CB -1.401 40.616 42.059 -0.070 0.000 1.444 35 L HN -0.225 7.912 8.230 -0.155 0.000 0.456 36 D N 0.026 120.293 120.400 -0.220 0.000 2.174 36 D HA -0.097 4.521 4.640 -0.036 0.000 0.245 36 D C -1.133 175.207 176.300 0.066 0.000 1.301 36 D CA 1.653 55.617 54.000 -0.060 0.000 0.959 36 D CB 0.711 41.508 40.800 -0.005 0.000 1.231 36 D HN -0.752 7.249 8.370 -0.401 0.128 0.535 37 N N -2.558 116.219 118.700 0.128 0.000 2.461 37 N HA 0.227 5.216 4.740 0.120 -0.177 0.284 37 N C 0.057 175.584 175.510 0.028 0.000 1.049 37 N CA -0.978 52.138 53.050 0.109 0.000 0.889 37 N CB 0.957 39.511 38.487 0.111 0.000 1.365 37 N HN -0.123 8.334 8.380 0.128 0.000 0.499 38 F N 3.571 123.527 119.950 0.010 0.000 2.257 38 F HA -0.427 3.654 4.527 -0.743 0.000 0.302 38 F C 0.005 175.780 175.800 -0.042 0.000 1.056 38 F CA 3.945 61.751 58.000 -0.325 0.000 1.353 38 F CB 0.191 38.967 39.000 -0.373 0.000 1.064 38 F HN 0.135 8.363 8.300 -0.120 0.000 0.520 39 F N -3.531 116.438 119.950 0.032 0.000 2.983 39 F HA 0.154 4.683 4.527 0.002 0.000 0.307 39 F C -0.100 175.708 175.800 0.015 0.000 1.218 39 F CA -1.774 56.239 58.000 0.021 0.000 1.323 39 F CB -0.563 38.467 39.000 0.050 0.000 0.989 39 F HN -0.474 7.952 8.300 0.303 0.056 0.509 40 Q N 0.384 120.128 119.800 -0.093 0.000 2.424 40 Q HA -0.035 4.223 4.340 -0.137 0.000 0.204 40 Q C -0.211 175.654 176.000 -0.225 0.000 0.933 40 Q CA 0.946 56.668 55.803 -0.136 0.000 0.929 40 Q CB 1.078 29.796 28.738 -0.034 0.000 1.037 40 Q HN 0.222 8.397 8.270 -0.025 0.080 0.511 41 I N -3.957 116.453 120.570 -0.267 0.000 2.405 41 I HA -0.004 3.973 4.170 -0.320 0.000 0.274 41 I C -1.767 174.265 176.117 -0.143 0.000 1.727 41 I CA 0.207 61.369 61.300 -0.231 0.000 0.908 41 I CB 0.419 38.343 38.000 -0.127 0.000 1.670 41 I HN -0.612 7.412 8.210 -0.234 0.045 0.437 42 G N 3.971 112.694 108.800 -0.129 0.000 3.382 42 G HA2 0.332 4.290 3.960 -0.004 0.000 0.183 42 G HA3 0.332 4.338 3.960 0.077 0.000 0.183 42 G C -1.785 173.190 174.900 0.125 0.000 1.246 42 G CA -0.267 44.850 45.100 0.028 0.000 0.828 42 G HN -0.196 7.911 8.290 -0.305 0.000 0.728 43 G N -0.787 108.160 108.800 0.244 0.000 2.476 43 G HA2 -0.001 4.172 3.960 0.354 0.000 0.309 43 G HA3 -0.001 3.983 3.960 0.040 0.000 0.309 43 G C -1.499 173.495 174.900 0.157 0.000 1.575 43 G CA 0.270 45.487 45.100 0.195 0.000 0.913 43 G HN -0.169 8.267 8.290 0.243 0.000 0.623 44 H N 1.029 120.120 119.070 0.036 0.000 1.511 44 H HA -0.321 4.178 4.556 -0.094 0.000 0.100 44 H C -0.669 174.600 175.328 -0.098 0.000 1.374 44 H CA 0.378 56.392 56.048 -0.057 0.000 1.878 44 H CB 0.330 30.076 29.762 -0.027 0.000 2.226 44 H HN 0.111 8.438 8.280 0.078 0.000 0.955 45 S N -0.872 114.843 115.700 0.025 0.000 2.578 45 S HA 0.111 4.504 4.470 -0.129 0.000 0.228 45 S C 1.032 175.556 174.600 -0.126 0.000 1.022 45 S CA -0.227 57.915 58.200 -0.097 0.000 0.967 45 S CB 0.328 63.486 63.200 -0.071 0.000 0.914 45 S HN 0.151 8.463 8.310 0.004 0.000 0.515 46 L N 2.332 123.511 121.223 -0.073 0.000 2.263 46 L HA -0.310 3.966 4.340 -0.107 0.000 0.216 46 L C 1.519 178.327 176.870 -0.102 0.000 1.111 46 L CA 2.473 57.261 54.840 -0.086 0.000 0.773 46 L CB -0.852 41.176 42.059 -0.052 0.000 0.906 46 L HN 0.255 8.465 8.230 -0.034 0.000 0.439 47 K N -0.999 119.345 120.400 -0.092 0.000 1.975 47 K HA -0.401 3.867 4.320 -0.086 0.000 0.210 47 K C 1.702 178.164 176.600 -0.230 0.000 1.041 47 K CA 3.568 59.786 56.287 -0.114 0.000 0.942 47 K CB -0.551 31.908 32.500 -0.068 0.000 0.729 47 K HN 0.134 8.309 8.250 -0.054 0.042 0.439 48 A N -1.088 121.521 122.820 -0.352 0.000 1.927 48 A HA -0.326 3.528 4.320 -0.775 0.000 0.220 48 A C 2.381 179.581 177.584 -0.642 0.000 1.185 48 A CA 2.927 54.493 52.037 -0.784 0.000 0.639 48 A CB -0.854 17.380 19.000 -1.277 0.000 0.820 48 A HN -0.135 7.856 8.150 -0.266 0.000 0.451 49 M N -0.327 119.005 119.600 -0.447 0.000 2.073 49 M HA -0.469 3.812 4.480 -0.332 0.000 0.258 49 M C 1.722 177.897 176.300 -0.207 0.000 1.070 49 M CA 0.863 55.984 55.300 -0.300 0.000 1.103 49 M CB -1.392 31.091 32.600 -0.196 0.000 1.321 49 M HN -0.206 7.844 8.290 -0.400 -0.001 0.405 50 A N -1.341 121.380 122.820 -0.165 0.000 1.940 50 A HA -0.354 3.919 4.320 -0.078 0.000 0.221 50 A C 1.918 179.456 177.584 -0.076 0.000 1.190 50 A CA 3.520 55.498 52.037 -0.099 0.000 0.647 50 A CB -1.363 17.590 19.000 -0.078 0.000 0.821 50 A HN -0.075 7.906 8.150 -0.172 0.065 0.457 51 V N -0.577 119.267 119.914 -0.118 0.000 2.287 51 V HA -0.454 3.708 4.120 0.069 0.000 0.248 51 V C 2.202 178.309 176.094 0.022 0.000 1.053 51 V CA 2.323 64.618 62.300 -0.009 0.000 1.027 51 V CB -1.116 30.698 31.823 -0.015 0.000 0.646 51 V HN -0.820 7.138 8.190 -0.206 0.109 0.447 52 A N -1.145 121.626 122.820 -0.082 0.000 1.978 52 A HA -0.347 4.002 4.320 0.048 0.000 0.220 52 A C 1.938 179.553 177.584 0.051 0.000 1.170 52 A CA 3.100 55.127 52.037 -0.018 0.000 0.636 52 A CB -0.955 17.980 19.000 -0.109 0.000 0.810 52 A HN -0.062 7.877 8.150 -0.215 0.082 0.448 53 A N -1.954 120.872 122.820 0.011 0.000 1.968 53 A HA -0.343 4.016 4.320 0.065 0.000 0.217 53 A C 1.440 179.061 177.584 0.062 0.000 1.169 53 A CA 2.472 54.528 52.037 0.032 0.000 0.638 53 A CB -0.560 18.423 19.000 -0.027 0.000 0.812 53 A HN 0.220 8.218 8.150 -0.037 0.130 0.446 54 Q N -0.693 119.138 119.800 0.051 0.000 2.170 54 Q HA -0.228 4.189 4.340 0.009 -0.071 0.203 54 Q C 2.262 178.280 176.000 0.031 0.000 0.976 54 Q CA 2.743 58.570 55.803 0.041 0.000 0.858 54 Q CB -0.274 28.511 28.738 0.080 0.000 0.907 54 Q HN -0.116 8.037 8.270 0.041 0.141 0.433 55 V N -1.164 118.836 119.914 0.143 0.000 2.719 55 V HA -0.372 3.954 4.120 0.342 0.000 0.252 55 V C 1.974 178.204 176.094 0.227 0.000 1.065 55 V CA 3.584 66.059 62.300 0.292 0.000 1.086 55 V CB -0.500 31.539 31.823 0.359 0.000 0.700 55 V HN -0.280 7.854 8.190 0.148 0.144 0.467 56 H N 0.719 119.833 119.070 0.074 0.000 2.436 56 H HA 0.014 4.760 4.556 0.109 -0.124 0.294 56 H C 2.099 177.421 175.328 -0.011 0.000 1.048 56 H CA 3.187 59.268 56.048 0.056 0.000 1.353 56 H CB 0.700 30.482 29.762 0.033 0.000 1.414 56 H HN -0.490 7.783 8.280 0.230 0.146 0.536 57 R N -1.792 118.782 120.500 0.122 0.000 2.066 57 R HA -0.234 4.166 4.340 0.100 0.000 0.224 57 R C 2.255 178.473 176.300 -0.137 0.000 1.122 57 R CA 2.437 58.552 56.100 0.025 0.000 0.974 57 R CB 0.249 30.545 30.300 -0.007 0.000 0.871 57 R HN -0.174 8.155 8.270 0.099 0.000 0.435 58 E N -2.635 117.357 120.200 -0.348 0.000 2.110 58 E HA -0.166 3.917 4.350 -0.445 0.000 0.193 58 E C 0.172 176.259 176.600 -0.854 0.000 0.988 58 E CA 1.801 57.750 56.400 -0.752 0.000 0.804 58 E CB 0.466 29.392 29.700 -1.290 0.000 0.745 58 E HN -0.412 7.776 8.360 -0.286 0.000 0.458 59 Y N -5.779 114.535 120.300 0.023 0.000 2.588 59 Y HA 0.224 4.768 4.550 -0.010 0.000 0.343 59 Y C -1.840 174.000 175.900 -0.100 0.000 1.065 59 Y CA -2.113 55.977 58.100 -0.016 0.000 1.038 59 Y CB 2.712 41.170 38.460 -0.003 0.000 1.297 59 Y HN -0.525 7.372 8.280 -0.435 0.121 0.467 60 Q N -0.764 119.055 119.800 0.031 0.000 2.399 60 Q HA -0.025 4.058 4.340 -0.430 0.000 0.307 60 Q C -1.216 174.700 176.000 -0.139 0.000 0.933 60 Q CA -0.800 54.900 55.803 -0.172 0.000 0.995 60 Q CB -0.624 28.067 28.738 -0.079 0.000 1.191 60 Q HN 0.334 8.664 8.270 0.099 0.000 0.426 61 V N 0.228 120.109 119.914 -0.054 0.000 2.644 61 V HA 0.069 4.191 4.120 0.004 0.000 0.295 61 V C -0.596 175.508 176.094 0.017 0.000 1.053 61 V CA -2.267 60.041 62.300 0.014 0.000 0.987 61 V CB 1.862 33.734 31.823 0.082 0.000 1.006 61 V HN -0.914 7.179 8.190 0.024 0.112 0.472 62 E N 7.613 127.863 120.200 0.082 0.000 1.932 62 E HA -0.009 4.398 4.350 0.095 0.000 0.275 62 E C -1.594 175.122 176.600 0.194 0.000 1.159 62 E CA -0.177 56.298 56.400 0.125 0.000 0.905 62 E CB 0.136 29.912 29.700 0.127 0.000 1.059 62 E HN 0.260 8.669 8.360 0.081 0.000 0.400 63 L N 8.068 129.368 121.223 0.129 0.000 2.433 63 L HA 0.354 4.628 4.340 -0.111 0.000 0.256 63 L C -2.563 174.298 176.870 -0.014 0.000 1.063 63 L CA -3.288 51.560 54.840 0.012 0.000 0.922 63 L CB 1.691 43.780 42.059 0.050 0.000 1.238 63 L HN -0.294 8.019 8.230 0.138 0.000 0.466 64 P HA 0.267 4.695 4.420 0.013 0.000 0.279 64 P C -0.271 177.001 177.300 -0.047 0.000 1.282 64 P CA -1.449 61.643 63.100 -0.013 0.000 0.788 64 P CB 1.215 32.922 31.700 0.012 0.000 1.139 65 L N 0.246 121.467 121.223 -0.003 0.000 2.056 65 L HA -0.270 4.015 4.340 -0.092 0.000 0.207 65 L C 1.954 178.940 176.870 0.194 0.000 1.078 65 L CA 3.672 58.534 54.840 0.037 0.000 0.749 65 L CB -0.796 41.335 42.059 0.120 0.000 0.901 65 L HN 0.259 8.496 8.230 0.011 0.000 0.433 66 K N -1.521 118.977 120.400 0.164 0.000 2.211 66 K HA -0.262 4.232 4.320 0.291 0.000 0.204 66 K C 2.398 179.063 176.600 0.107 0.000 1.047 66 K CA 3.219 59.610 56.287 0.173 0.000 0.935 66 K CB -0.585 31.950 32.500 0.058 0.000 0.728 66 K HN 0.152 8.457 8.250 0.091 0.000 0.452 67 V N -0.804 119.091 119.914 -0.031 0.000 2.591 67 V HA -0.284 3.756 4.120 -0.134 0.000 0.249 67 V C 1.585 177.569 176.094 -0.183 0.000 1.053 67 V CA 3.649 65.825 62.300 -0.206 0.000 1.068 67 V CB -0.223 31.284 31.823 -0.526 0.000 0.689 67 V HN -0.841 7.191 8.190 -0.040 0.134 0.462 68 L N 0.078 121.194 121.223 -0.178 0.000 2.275 68 L HA -0.250 3.983 4.340 -0.178 0.000 0.215 68 L C 1.383 178.100 176.870 -0.255 0.000 1.119 68 L CA 2.790 57.468 54.840 -0.270 0.000 0.790 68 L CB -0.315 41.451 42.059 -0.489 0.000 0.919 68 L HN -0.503 7.516 8.230 -0.146 0.124 0.443 69 F N -2.305 117.610 119.950 -0.059 0.000 2.387 69 F HA -0.239 4.297 4.527 0.015 0.000 0.294 69 F C 1.906 177.723 175.800 0.029 0.000 1.093 69 F CA 2.822 60.816 58.000 -0.009 0.000 1.420 69 F CB -0.067 38.912 39.000 -0.035 0.000 1.086 69 F HN -0.212 7.991 8.300 0.117 0.167 0.531 70 A N -1.969 120.963 122.820 0.187 0.000 2.014 70 A HA -0.110 4.297 4.320 0.146 0.000 0.218 70 A C -0.270 177.392 177.584 0.131 0.000 1.163 70 A CA 2.061 54.181 52.037 0.138 0.000 0.652 70 A CB 0.476 19.538 19.000 0.104 0.000 0.808 70 A HN -0.308 7.843 8.150 0.154 0.091 0.449 71 Q N -5.918 113.953 119.800 0.118 0.000 3.557 71 Q HA 0.429 4.863 4.340 0.156 0.000 0.264 71 Q C -2.374 173.770 176.000 0.241 0.000 0.850 71 Q CA -3.475 52.422 55.803 0.156 0.000 0.833 71 Q CB 0.810 29.642 28.738 0.156 0.000 1.505 71 Q HN -0.374 7.917 8.270 0.079 0.026 0.402 72 P HA 0.285 5.193 4.420 0.708 -0.063 0.226 72 P C -1.561 176.072 177.300 0.556 0.000 1.783 72 P CA -0.192 63.281 63.100 0.621 0.000 0.980 72 P CB -1.732 30.207 31.700 0.398 0.000 1.967 73 T N -0.947 113.878 114.554 0.452 0.000 2.731 73 T HA 0.424 4.788 4.350 0.023 0.000 0.300 73 T C -0.088 174.567 174.700 -0.074 0.000 1.283 73 T CA -2.513 59.621 62.100 0.056 0.000 1.005 73 T CB 2.687 71.545 68.868 -0.018 0.000 1.420 73 T HN -0.264 8.260 8.240 0.572 0.059 0.503 74 I N 1.686 121.771 120.570 -0.808 0.000 2.286 74 I HA -0.377 3.400 4.170 -0.654 0.000 0.245 74 I C 1.335 177.262 176.117 -0.317 0.000 1.104 74 I CA 4.058 64.867 61.300 -0.818 0.000 1.397 74 I CB -0.163 37.084 38.000 -1.254 0.000 1.072 74 I HN 0.359 7.891 8.210 -1.130 0.000 0.417 75 K N 0.260 120.510 120.400 -0.250 0.000 2.031 75 K HA -0.312 3.945 4.320 -0.105 0.000 0.205 75 K C 1.863 178.450 176.600 -0.020 0.000 1.049 75 K CA 3.663 59.884 56.287 -0.110 0.000 0.939 75 K CB -0.199 32.247 32.500 -0.090 0.000 0.717 75 K HN -0.144 7.817 8.250 -0.316 0.099 0.438 76 A N -1.492 121.338 122.820 0.018 0.000 1.930 76 A HA -0.226 4.153 4.320 0.098 0.000 0.217 76 A C 2.224 179.911 177.584 0.172 0.000 1.175 76 A CA 2.775 54.875 52.037 0.105 0.000 0.627 76 A CB -0.873 18.205 19.000 0.130 0.000 0.815 76 A HN 0.120 8.259 8.150 -0.017 0.000 0.443 77 L N -1.208 120.124 121.223 0.182 0.000 1.993 77 L HA -0.300 4.190 4.340 0.250 0.000 0.206 77 L C 2.188 179.162 176.870 0.173 0.000 1.074 77 L CA 3.314 58.298 54.840 0.241 0.000 0.746 77 L CB -0.852 41.430 42.059 0.371 0.000 0.896 77 L HN -0.205 7.999 8.230 0.141 0.111 0.435 78 A N -2.657 120.217 122.820 0.091 0.000 2.032 78 A HA -0.394 3.941 4.320 0.026 0.000 0.221 78 A C 1.946 179.532 177.584 0.004 0.000 1.165 78 A CA 3.031 55.084 52.037 0.027 0.000 0.645 78 A CB -0.779 18.213 19.000 -0.015 0.000 0.807 78 A HN 0.039 8.224 8.150 0.060 0.000 0.453 79 Q N -1.019 118.804 119.800 0.038 0.000 2.212 79 Q HA -0.221 4.106 4.340 -0.022 0.000 0.199 79 Q C 2.090 178.109 176.000 0.031 0.000 0.950 79 Q CA 1.999 57.812 55.803 0.017 0.000 0.863 79 Q CB -0.449 28.306 28.738 0.028 0.000 0.944 79 Q HN -0.230 7.952 8.270 0.060 0.124 0.465 80 Y N 0.288 120.584 120.300 -0.007 0.000 2.274 80 Y HA -0.371 4.180 4.550 0.001 0.000 0.290 80 Y C 0.558 176.433 175.900 -0.041 0.000 1.145 80 Y CA 3.286 61.385 58.100 -0.001 0.000 1.203 80 Y CB 0.401 38.883 38.460 0.037 0.000 0.984 80 Y HN -0.403 7.817 8.280 0.246 0.207 0.533 81 V N -4.836 115.115 119.914 0.061 0.000 2.339 81 V HA -0.294 3.781 4.120 -0.076 0.000 0.234 81 V C 1.064 177.037 176.094 -0.202 0.000 1.053 81 V CA 0.758 62.983 62.300 -0.125 0.000 1.042 81 V CB -0.210 31.409 31.823 -0.339 0.000 0.678 81 V HN -0.401 7.739 8.190 0.097 0.108 0.475 82 A N -1.108 121.585 122.820 -0.211 0.000 2.067 82 A HA -0.234 3.970 4.320 -0.193 0.000 0.224 82 A C 0.102 177.613 177.584 -0.121 0.000 1.172 82 A CA 2.266 54.205 52.037 -0.163 0.000 0.662 82 A CB 0.072 19.006 19.000 -0.109 0.000 0.814 82 A HN -0.070 7.879 8.150 -0.207 0.076 0.468 83 T N 0.000 114.482 114.554 -0.120 0.000 3.816 83 T HA 0.000 4.283 4.350 -0.112 0.000 0.228 83 T CA 0.000 62.028 62.100 -0.119 0.000 1.349 83 T CB 0.000 68.817 68.868 -0.085 0.000 0.612 83 T HN 0.000 8.024 8.240 -0.117 0.146 0.658