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 1nti_19_A DATA FIRST_RESID 1 DATA SEQUENCE SQAEFDKAAE EVKHLKTKPA DEEMLFIYSH YKQATVGDIN TERPGMLDFK DATA SEQUENCE GKAKWDAWNE LKGTSKEDAM KAYIDKVEEL KKKYGI 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 4.476 4.470 0.010 0.000 0.327 1 S C 0.000 174.612 174.600 0.020 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 Q N 2.580 122.398 119.800 0.030 0.000 2.220 2 Q HA 0.170 4.555 4.340 0.074 0.000 0.205 2 Q C 0.185 176.266 176.000 0.135 0.000 0.865 2 Q CA -0.469 55.378 55.803 0.074 0.000 0.960 2 Q CB 0.168 28.927 28.738 0.036 0.000 1.097 2 Q HN 0.181 8.465 8.270 0.023 0.000 0.493 3 A N 2.026 124.900 122.820 0.090 0.000 1.881 3 A HA -0.402 3.967 4.320 0.083 0.000 0.219 3 A C 1.703 179.350 177.584 0.104 0.000 1.215 3 A CA 3.181 55.269 52.037 0.084 0.000 0.648 3 A CB -0.409 18.623 19.000 0.054 0.000 0.832 3 A HN 0.139 8.262 8.150 0.064 0.066 0.455 4 E N -2.411 117.854 120.200 0.108 0.000 2.265 4 E HA -0.300 4.097 4.350 0.080 0.000 0.196 4 E C 2.370 179.071 176.600 0.169 0.000 0.996 4 E CA 2.062 58.530 56.400 0.113 0.000 0.832 4 E CB -0.734 29.027 29.700 0.102 0.000 0.756 4 E HN 0.232 8.649 8.360 0.094 0.000 0.491 5 F N 2.705 122.703 119.950 0.081 0.000 2.123 5 F HA -0.186 4.471 4.527 0.216 0.000 0.289 5 F C 0.634 176.523 175.800 0.149 0.000 1.099 5 F CA 3.544 61.615 58.000 0.118 0.000 1.234 5 F CB 0.735 39.740 39.000 0.009 0.000 1.034 5 F HN 0.240 8.538 8.300 0.292 0.177 0.479 6 D N 0.594 121.090 120.400 0.160 0.000 2.116 6 D HA -0.452 4.201 4.640 0.021 0.000 0.193 6 D C 2.244 178.547 176.300 0.004 0.000 0.998 6 D CA 3.990 58.029 54.000 0.064 0.000 0.836 6 D CB -0.641 40.237 40.800 0.131 0.000 0.951 6 D HN -0.217 8.337 8.370 0.306 0.000 0.449 7 K N 0.082 120.503 120.400 0.035 0.000 2.015 7 K HA -0.468 3.865 4.320 0.021 0.000 0.216 7 K C 2.004 178.603 176.600 -0.002 0.000 1.052 7 K CA 3.452 59.752 56.287 0.022 0.000 0.937 7 K CB 0.018 32.538 32.500 0.033 0.000 0.719 7 K HN 0.323 8.514 8.250 0.069 0.100 0.446 8 A N -1.321 121.492 122.820 -0.011 0.000 1.892 8 A HA -0.378 3.910 4.320 -0.054 0.000 0.218 8 A C 1.762 179.323 177.584 -0.040 0.000 1.188 8 A CA 3.140 55.156 52.037 -0.036 0.000 0.631 8 A CB -0.803 18.214 19.000 0.029 0.000 0.822 8 A HN 0.013 7.981 8.150 0.013 0.191 0.447 9 A N -1.283 121.534 122.820 -0.006 0.000 1.883 9 A HA -0.231 4.173 4.320 0.140 0.000 0.217 9 A C 2.339 179.902 177.584 -0.035 0.000 1.186 9 A CA 2.842 54.886 52.037 0.012 0.000 0.624 9 A CB -0.601 18.366 19.000 -0.054 0.000 0.822 9 A HN 0.502 8.400 8.150 -0.138 0.170 0.444 10 E N -1.635 118.573 120.200 0.013 0.000 2.051 10 E HA -0.390 4.013 4.350 0.089 0.000 0.192 10 E C 3.208 179.920 176.600 0.186 0.000 0.991 10 E CA 3.193 59.660 56.400 0.112 0.000 0.799 10 E CB -0.165 29.605 29.700 0.116 0.000 0.748 10 E HN 0.386 8.644 8.360 0.010 0.108 0.449 11 E N 0.198 120.443 120.200 0.074 0.000 2.038 11 E HA -0.334 4.069 4.350 0.089 0.000 0.195 11 E C 2.773 179.382 176.600 0.015 0.000 1.000 11 E CA 2.918 59.348 56.400 0.049 0.000 0.803 11 E CB -0.305 29.387 29.700 -0.012 0.000 0.750 11 E HN 0.122 8.498 8.360 0.028 0.000 0.448 12 V N 1.106 120.981 119.914 -0.065 0.000 2.255 12 V HA -0.433 3.615 4.120 -0.121 0.000 0.247 12 V C 1.663 177.685 176.094 -0.121 0.000 1.051 12 V CA 3.584 65.812 62.300 -0.120 0.000 1.018 12 V CB -0.327 31.386 31.823 -0.184 0.000 0.641 12 V HN 0.465 8.609 8.190 -0.078 0.000 0.445 13 K N -3.224 117.089 120.400 -0.145 0.000 2.442 13 K HA -0.223 3.972 4.320 -0.208 0.000 0.198 13 K C 0.583 176.979 176.600 -0.340 0.000 1.044 13 K CA 2.196 58.339 56.287 -0.241 0.000 0.948 13 K CB -0.226 32.106 32.500 -0.280 0.000 0.762 13 K HN -0.101 8.074 8.250 -0.125 0.000 0.472 14 H N -3.061 115.965 119.070 -0.074 0.000 2.528 14 H HA 0.159 4.686 4.556 -0.049 0.000 0.282 14 H C -1.384 173.910 175.328 -0.056 0.000 1.097 14 H CA -0.960 55.055 56.048 -0.055 0.000 1.121 14 H CB 0.434 30.170 29.762 -0.044 0.000 1.590 14 H HN -0.419 7.699 8.280 -0.016 0.153 0.553 15 L N -0.969 120.249 121.223 -0.008 0.000 2.426 15 L HA -0.146 4.288 4.340 0.004 -0.092 0.271 15 L C 1.052 177.910 176.870 -0.020 0.000 1.169 15 L CA 0.560 55.385 54.840 -0.027 0.000 0.836 15 L CB 0.698 42.694 42.059 -0.105 0.000 1.112 15 L HN -0.066 8.030 8.230 -0.059 0.098 0.465 16 K N 2.736 123.141 120.400 0.007 0.000 2.504 16 K HA -0.125 4.203 4.320 0.013 0.000 0.195 16 K C -0.218 176.389 176.600 0.012 0.000 1.036 16 K CA 1.459 57.756 56.287 0.017 0.000 0.984 16 K CB 0.319 32.839 32.500 0.034 0.000 0.788 16 K HN 0.404 8.667 8.250 0.022 0.000 0.488 17 T N 0.139 114.683 114.554 -0.015 0.000 2.778 17 T HA 0.125 4.468 4.350 -0.013 0.000 0.293 17 T C -2.457 172.105 174.700 -0.230 0.000 1.144 17 T CA -1.280 60.800 62.100 -0.033 0.000 1.010 17 T CB 2.349 71.316 68.868 0.164 0.000 1.325 17 T HN -0.513 7.630 8.240 -0.040 0.072 0.515 18 K N 1.086 121.345 120.400 -0.235 0.000 2.253 18 K HA 0.340 4.481 4.320 -0.297 0.000 0.277 18 K C -2.551 173.701 176.600 -0.580 0.000 1.053 18 K CA -2.404 53.694 56.287 -0.316 0.000 0.892 18 K CB 0.013 32.442 32.500 -0.118 0.000 1.102 18 K HN 0.139 8.338 8.250 -0.085 0.000 0.469 19 P HA -0.029 3.935 4.420 -0.760 0.000 0.276 19 P C -0.824 176.415 177.300 -0.103 0.000 1.235 19 P CA -0.528 62.264 63.100 -0.514 0.000 0.772 19 P CB 0.081 31.571 31.700 -0.350 0.000 0.871 20 A N 6.187 129.053 122.820 0.077 0.000 2.639 20 A HA -0.346 4.014 4.320 0.066 0.000 0.229 20 A C 0.861 178.470 177.584 0.042 0.000 1.062 20 A CA 0.918 52.998 52.037 0.073 0.000 0.761 20 A CB 0.397 19.458 19.000 0.102 0.000 0.988 20 A HN -0.197 8.095 8.150 0.236 0.000 0.510 21 D N 1.841 122.264 120.400 0.039 0.000 2.204 21 D HA -0.467 4.187 4.640 0.023 0.000 0.189 21 D C 2.172 178.508 176.300 0.060 0.000 1.006 21 D CA 4.735 58.757 54.000 0.037 0.000 0.855 21 D CB -0.334 40.486 40.800 0.033 0.000 0.946 21 D HN 0.475 8.869 8.370 0.040 0.000 0.448 22 E N -1.597 118.647 120.200 0.074 0.000 2.097 22 E HA -0.388 4.034 4.350 0.119 0.000 0.196 22 E C 2.718 179.409 176.600 0.151 0.000 1.000 22 E CA 3.125 59.592 56.400 0.111 0.000 0.804 22 E CB -0.419 29.341 29.700 0.101 0.000 0.740 22 E HN 0.461 8.859 8.360 0.064 0.000 0.454 23 E N -0.593 119.667 120.200 0.101 0.000 2.047 23 E HA -0.242 4.155 4.350 0.079 0.000 0.191 23 E C 2.523 179.198 176.600 0.124 0.000 0.987 23 E CA 2.659 59.107 56.400 0.080 0.000 0.799 23 E CB -0.376 29.335 29.700 0.017 0.000 0.752 23 E HN -0.452 7.866 8.360 0.076 0.087 0.449 24 M N -0.033 119.611 119.600 0.074 0.000 2.108 24 M HA -0.297 4.227 4.480 0.073 0.000 0.261 24 M C 2.715 179.117 176.300 0.170 0.000 1.066 24 M CA 1.924 57.275 55.300 0.084 0.000 1.107 24 M CB -0.701 31.915 32.600 0.027 0.000 1.356 24 M HN 0.050 8.367 8.290 0.045 0.000 0.406 25 L N -1.570 119.744 121.223 0.152 0.000 2.012 25 L HA -0.435 3.975 4.340 0.118 0.000 0.210 25 L C 2.369 179.389 176.870 0.250 0.000 1.073 25 L CA 3.042 57.976 54.840 0.156 0.000 0.748 25 L CB -0.453 41.669 42.059 0.105 0.000 0.891 25 L HN 0.508 8.698 8.230 0.118 0.111 0.431 26 F N 0.657 120.693 119.950 0.142 0.000 2.046 26 F HA -0.359 4.299 4.527 0.219 0.000 0.297 26 F C 1.840 177.810 175.800 0.283 0.000 1.123 26 F CA 3.329 61.453 58.000 0.207 0.000 1.199 26 F CB 0.136 39.234 39.000 0.164 0.000 0.972 26 F HN 0.128 8.463 8.300 0.371 0.188 0.474 27 I N -1.019 119.902 120.570 0.584 0.000 2.032 27 I HA -0.648 3.955 4.170 0.723 0.000 0.228 27 I C 1.663 178.061 176.117 0.469 0.000 1.030 27 I CA 3.330 64.943 61.300 0.521 0.000 1.318 27 I CB -1.605 36.531 38.000 0.227 0.000 1.049 27 I HN 0.495 8.894 8.210 0.496 0.109 0.387 28 Y N 0.016 120.431 120.300 0.192 0.000 2.110 28 Y HA -0.638 3.946 4.550 0.056 0.000 0.258 28 Y C 1.688 177.560 175.900 -0.046 0.000 1.271 28 Y CA 3.802 61.942 58.100 0.066 0.000 1.080 28 Y CB -0.390 38.085 38.460 0.024 0.000 0.892 28 Y HN -0.020 8.464 8.280 0.340 0.000 0.510 29 S N -0.896 114.962 115.700 0.264 0.000 2.351 29 S HA -0.510 3.976 4.470 0.028 0.000 0.220 29 S C 2.419 176.836 174.600 -0.304 0.000 1.035 29 S CA 4.078 62.267 58.200 -0.019 0.000 1.031 29 S CB -0.505 62.678 63.200 -0.029 0.000 0.928 29 S HN 0.242 8.748 8.310 0.327 0.000 0.433 30 H N 1.591 120.605 119.070 -0.093 0.000 2.421 30 H HA -0.218 4.242 4.556 -0.159 0.000 0.298 30 H C 2.239 177.481 175.328 -0.144 0.000 1.087 30 H CA 3.703 59.698 56.048 -0.089 0.000 1.330 30 H CB 0.097 29.878 29.762 0.032 0.000 1.388 30 H HN 0.140 8.410 8.280 -0.016 0.000 0.526 31 Y N 1.552 121.783 120.300 -0.115 0.000 2.200 31 Y HA -0.454 3.910 4.550 -0.310 0.000 0.290 31 Y C 1.532 177.164 175.900 -0.446 0.000 1.137 31 Y CA 4.101 62.015 58.100 -0.310 0.000 1.163 31 Y CB 0.132 38.458 38.460 -0.223 0.000 0.988 31 Y HN 0.674 8.967 8.280 0.238 0.129 0.518 32 K N -0.545 119.448 120.400 -0.678 0.000 1.985 32 K HA -0.344 3.435 4.320 -0.901 0.000 0.210 32 K C 2.702 178.806 176.600 -0.826 0.000 1.047 32 K CA 2.263 57.829 56.287 -1.201 0.000 0.932 32 K CB -0.955 29.933 32.500 -2.687 0.000 0.716 32 K HN 0.215 8.110 8.250 -0.592 0.000 0.439 33 Q N 0.334 119.750 119.800 -0.640 0.000 2.061 33 Q HA -0.260 4.272 4.340 0.102 -0.131 0.204 33 Q C 2.529 178.377 176.000 -0.253 0.000 0.984 33 Q CA 2.582 58.295 55.803 -0.150 0.000 0.846 33 Q CB -0.582 28.127 28.738 -0.050 0.000 0.902 33 Q HN 0.187 7.961 8.270 -0.828 0.000 0.421 34 A N -2.601 119.992 122.820 -0.379 0.000 1.908 34 A HA -0.195 4.014 4.320 -0.457 -0.163 0.218 34 A C 1.400 178.562 177.584 -0.703 0.000 1.181 34 A CA 2.510 54.183 52.037 -0.607 0.000 0.627 34 A CB -0.239 18.195 19.000 -0.943 0.000 0.818 34 A HN 0.400 8.220 8.150 -0.350 0.120 0.445 35 T N -6.371 107.764 114.554 -0.697 0.000 3.085 35 T HA 0.045 4.110 4.350 -0.474 0.000 0.241 35 T C 1.696 176.206 174.700 -0.316 0.000 0.988 35 T CA 1.531 63.307 62.100 -0.541 0.000 1.117 35 T CB 1.179 69.655 68.868 -0.653 0.000 0.978 35 T HN -0.376 7.415 8.240 -0.734 0.009 0.454 36 V N 0.119 119.854 119.914 -0.299 0.000 2.591 36 V HA -0.160 3.920 4.120 -0.067 0.000 0.249 36 V C 0.798 176.910 176.094 0.029 0.000 1.053 36 V CA 1.615 63.859 62.300 -0.093 0.000 1.068 36 V CB 0.603 32.371 31.823 -0.092 0.000 0.689 36 V HN -0.096 7.736 8.190 -0.452 0.087 0.462 37 G N -1.820 106.991 108.800 0.018 0.000 2.445 37 G HA2 -0.284 3.994 3.960 -0.005 0.000 0.212 37 G HA3 -0.284 3.699 3.960 0.039 0.000 0.212 37 G C -1.974 173.093 174.900 0.278 0.000 1.217 37 G CA -0.733 44.412 45.100 0.076 0.000 1.002 37 G HN -0.148 7.955 8.290 -0.113 0.119 0.574 38 D N 0.126 120.587 120.400 0.101 0.000 2.383 38 D HA -0.246 4.414 4.640 -0.043 -0.046 0.233 38 D C 0.757 176.901 176.300 -0.259 0.000 1.233 38 D CA 1.052 55.026 54.000 -0.043 0.000 0.881 38 D CB 0.240 40.988 40.800 -0.087 0.000 1.212 38 D HN -0.008 8.384 8.370 0.036 0.000 0.467 39 I N -0.008 120.057 120.570 -0.841 0.000 2.668 39 I HA -0.285 1.998 4.170 -3.144 0.000 0.285 39 I C -1.066 174.648 176.117 -0.671 0.000 1.168 39 I CA 1.391 61.712 61.300 -1.632 0.000 1.424 39 I CB 0.556 37.485 38.000 -1.786 0.000 1.377 39 I HN 0.100 7.874 8.210 -0.726 0.000 0.560 40 N N 6.731 125.120 118.700 -0.518 0.000 2.673 40 N HA 0.237 4.945 4.740 -0.053 0.000 0.265 40 N C -1.585 173.993 175.510 0.114 0.000 1.709 40 N CA -0.372 52.640 53.050 -0.063 0.000 0.792 40 N CB -0.451 38.055 38.487 0.032 0.000 1.286 40 N HN -0.175 7.571 8.380 -1.056 0.000 0.506 41 T N -3.157 111.472 114.554 0.124 0.000 3.272 41 T HA 0.181 4.697 4.350 0.276 0.000 0.247 41 T C -1.145 173.689 174.700 0.224 0.000 0.990 41 T CA -0.103 62.173 62.100 0.293 0.000 1.213 41 T CB 1.553 70.738 68.868 0.528 0.000 1.124 41 T HN -0.269 7.992 8.240 0.035 0.000 0.401 42 E N -0.493 119.875 120.200 0.280 0.000 6.811 42 E HA -0.082 4.311 4.350 0.072 0.000 0.350 42 E C -2.107 174.306 176.600 -0.312 0.000 0.892 42 E CA 0.022 56.458 56.400 0.059 0.000 1.978 42 E CB 1.145 30.846 29.700 0.003 0.000 0.888 42 E HN -0.354 8.333 8.360 0.545 0.000 0.358 43 R N 4.387 124.348 120.500 -0.898 0.000 2.502 43 R HA -0.116 2.280 4.340 -3.239 0.000 0.292 43 R C -0.504 175.345 176.300 -0.752 0.000 0.998 43 R CA -0.485 54.501 56.100 -1.855 0.000 1.056 43 R CB 0.468 29.636 30.300 -1.886 0.000 0.939 43 R HN 0.248 8.191 8.270 -0.545 0.000 0.411 44 P HA -0.302 4.040 4.420 -0.130 0.000 0.222 44 P C -0.339 176.874 177.300 -0.146 0.000 1.159 44 P CA 1.148 64.121 63.100 -0.212 0.000 0.920 44 P CB 0.421 32.029 31.700 -0.154 0.000 0.793 45 G N -3.028 105.660 108.800 -0.186 0.000 2.796 45 G HA2 -0.377 3.497 3.960 -0.145 0.000 0.571 45 G HA3 -0.377 3.518 3.960 -0.108 0.000 0.571 45 G C 0.054 174.925 174.900 -0.049 0.000 1.370 45 G CA -0.711 44.315 45.100 -0.122 0.000 0.856 45 G HN -0.652 7.632 8.290 -0.247 -0.142 0.538 46 M N 0.165 119.746 119.600 -0.033 0.000 2.341 46 M HA -0.522 3.952 4.480 -0.009 0.000 0.249 46 M C 0.744 177.061 176.300 0.028 0.000 1.051 46 M CA 3.660 58.956 55.300 -0.007 0.000 1.051 46 M CB -0.337 32.256 32.600 -0.012 0.000 1.335 46 M HN 0.279 8.542 8.290 -0.044 0.000 0.418 47 L N -1.178 120.077 121.223 0.053 0.000 2.064 47 L HA -0.315 4.055 4.340 0.049 0.000 0.216 47 L C 0.790 177.842 176.870 0.304 0.000 1.077 47 L CA 1.939 56.863 54.840 0.140 0.000 0.766 47 L CB -0.867 41.330 42.059 0.229 0.000 0.890 47 L HN -0.204 8.030 8.230 0.032 0.015 0.435 48 D N -1.847 118.681 120.400 0.213 0.000 8.176 48 D HA -0.327 4.335 4.640 0.036 0.000 0.129 48 D C -0.420 176.035 176.300 0.259 0.000 1.240 48 D CA 1.552 55.636 54.000 0.140 0.000 0.870 48 D CB -0.268 40.558 40.800 0.042 0.000 1.709 48 D HN -0.151 8.157 8.370 0.111 0.129 0.979 49 F N -0.933 119.010 119.950 -0.012 0.000 3.012 49 F HA 0.411 4.935 4.527 -0.006 0.000 0.346 49 F C 0.468 176.266 175.800 -0.004 0.000 1.239 49 F CA -1.979 56.017 58.000 -0.006 0.000 1.028 49 F CB 0.515 39.511 39.000 -0.005 0.000 1.497 49 F HN -0.626 7.552 8.300 -0.203 0.000 0.521 50 K N 0.266 120.684 120.400 0.030 0.000 2.397 50 K HA -0.365 3.927 4.320 -0.047 0.000 0.202 50 K C 2.254 178.704 176.600 -0.250 0.000 1.043 50 K CA 2.715 58.949 56.287 -0.088 0.000 0.934 50 K CB -1.175 31.323 32.500 -0.004 0.000 0.743 50 K HN 0.360 8.748 8.250 0.229 0.000 0.485 51 G N -1.638 106.866 108.800 -0.494 0.000 2.453 51 G HA2 -0.122 3.622 3.960 -0.361 0.000 0.215 51 G HA3 -0.122 3.487 3.960 -0.585 0.000 0.215 51 G C 0.640 175.406 174.900 -0.223 0.000 1.147 51 G CA 0.815 45.654 45.100 -0.435 0.000 0.802 51 G HN -0.038 7.672 8.290 -0.786 0.109 0.535 52 K N 2.703 122.989 120.400 -0.190 0.000 2.063 52 K HA -0.348 4.001 4.320 0.048 0.000 0.208 52 K C 1.703 178.332 176.600 0.049 0.000 1.048 52 K CA 3.421 59.696 56.287 -0.019 0.000 0.928 52 K CB -0.034 32.447 32.500 -0.031 0.000 0.713 52 K HN 0.389 8.373 8.250 -0.275 0.101 0.442 53 A N -1.259 121.547 122.820 -0.024 0.000 1.859 53 A HA -0.345 3.994 4.320 0.031 0.000 0.217 53 A C 2.120 179.683 177.584 -0.035 0.000 1.198 53 A CA 3.429 55.459 52.037 -0.012 0.000 0.629 53 A CB -1.081 17.895 19.000 -0.040 0.000 0.830 53 A HN -0.027 8.085 8.150 -0.065 0.000 0.446 54 K N -1.899 118.384 120.400 -0.196 0.000 2.052 54 K HA -0.351 3.716 4.320 -0.421 0.000 0.215 54 K C 2.508 179.111 176.600 0.006 0.000 1.053 54 K CA 2.735 58.738 56.287 -0.472 0.000 0.934 54 K CB -0.657 31.115 32.500 -1.213 0.000 0.717 54 K HN -0.591 7.522 8.250 -0.228 0.000 0.450 55 W N 0.657 121.949 121.300 -0.014 0.000 2.329 55 W HA -0.336 4.554 4.660 0.383 0.000 0.324 55 W C 1.629 178.210 176.519 0.103 0.000 1.222 55 W CA 4.607 62.041 57.345 0.149 0.000 1.270 55 W CB -0.072 29.401 29.460 0.021 0.000 1.167 55 W HN 0.502 8.728 8.180 0.195 0.071 0.467 56 D N -1.103 119.533 120.400 0.394 0.000 2.106 56 D HA -0.533 4.216 4.640 0.183 0.000 0.191 56 D C 2.664 178.959 176.300 -0.009 0.000 0.997 56 D CA 4.369 58.486 54.000 0.196 0.000 0.834 56 D CB -0.657 40.282 40.800 0.231 0.000 0.956 56 D HN 0.258 8.927 8.370 0.498 0.000 0.448 57 A N -1.551 121.297 122.820 0.046 0.000 1.986 57 A HA -0.214 4.112 4.320 0.010 0.000 0.220 57 A C 1.165 178.774 177.584 0.042 0.000 1.171 57 A CA 2.573 54.631 52.037 0.035 0.000 0.640 57 A CB -0.268 18.767 19.000 0.059 0.000 0.811 57 A HN 0.475 8.563 8.150 0.078 0.109 0.451 58 W N -0.929 120.263 121.300 -0.180 0.000 2.481 58 W HA -0.141 4.373 4.660 -0.243 0.000 0.293 58 W C 1.666 177.946 176.519 -0.399 0.000 1.201 58 W CA 0.382 57.574 57.345 -0.256 0.000 1.328 58 W CB 0.507 29.866 29.460 -0.167 0.000 1.112 58 W HN -0.498 7.623 8.180 0.152 0.151 0.546 59 N N 1.294 119.610 118.700 -0.640 0.000 2.094 59 N HA -0.447 3.747 4.740 -0.910 0.000 0.191 59 N C 2.354 177.659 175.510 -0.343 0.000 1.023 59 N CA 3.610 56.202 53.050 -0.765 0.000 0.857 59 N CB -0.302 37.566 38.487 -1.032 0.000 1.013 59 N HN 0.329 8.112 8.380 -0.708 0.172 0.426 60 E N -0.233 119.840 120.200 -0.212 0.000 2.187 60 E HA -0.302 3.991 4.350 -0.094 0.000 0.199 60 E C 1.001 177.532 176.600 -0.115 0.000 1.004 60 E CA 2.456 58.787 56.400 -0.116 0.000 0.813 60 E CB -0.076 29.579 29.700 -0.075 0.000 0.736 60 E HN 0.212 8.330 8.360 -0.214 0.114 0.468 61 L N -5.040 116.105 121.223 -0.129 0.000 2.616 61 L HA 0.292 4.575 4.340 -0.095 0.000 0.229 61 L C 1.461 178.283 176.870 -0.079 0.000 1.110 61 L CA -0.454 54.326 54.840 -0.100 0.000 0.884 61 L CB 0.455 42.435 42.059 -0.133 0.000 1.115 61 L HN -0.117 7.852 8.230 -0.132 0.182 0.481 62 K N 2.280 122.573 120.400 -0.178 0.000 2.229 62 K HA -0.461 3.690 4.320 -0.283 0.000 0.211 62 K C 1.105 177.633 176.600 -0.120 0.000 1.044 62 K CA 3.363 59.514 56.287 -0.226 0.000 0.935 62 K CB -0.360 31.963 32.500 -0.295 0.000 0.732 62 K HN 0.170 8.095 8.250 -0.251 0.174 0.478 63 G N -6.828 101.923 108.800 -0.081 0.000 3.441 63 G HA2 0.273 4.202 3.960 -0.052 0.000 0.263 63 G HA3 0.273 4.203 3.960 -0.051 0.000 0.263 63 G C -0.158 174.722 174.900 -0.033 0.000 1.014 63 G CA -0.878 44.190 45.100 -0.053 0.000 0.833 63 G HN -0.011 8.208 8.290 -0.079 0.024 0.514 64 T N 2.420 116.957 114.554 -0.028 0.000 2.576 64 T HA -0.245 4.103 4.350 -0.004 0.000 0.351 64 T C -0.519 174.176 174.700 -0.007 0.000 1.066 64 T CA 1.893 63.989 62.100 -0.007 0.000 1.046 64 T CB 0.813 69.683 68.868 0.005 0.000 0.999 64 T HN -0.084 7.942 8.240 -0.038 0.191 0.544 65 S N 1.599 117.302 115.700 0.005 0.000 2.404 65 S HA 0.160 4.616 4.470 -0.023 0.000 0.309 65 S C 0.414 175.001 174.600 -0.023 0.000 1.076 65 S CA -0.536 57.657 58.200 -0.012 0.000 1.095 65 S CB 0.502 63.699 63.200 -0.004 0.000 0.972 65 S HN 0.171 8.496 8.310 0.024 0.000 0.484 66 K N 6.490 126.855 120.400 -0.057 0.000 2.127 66 K HA -0.517 3.735 4.320 -0.114 0.000 0.208 66 K C 2.075 178.591 176.600 -0.139 0.000 1.047 66 K CA 4.543 60.760 56.287 -0.117 0.000 0.927 66 K CB -0.495 31.918 32.500 -0.144 0.000 0.716 66 K HN 0.765 8.980 8.250 -0.057 0.000 0.450 67 E N -1.843 118.298 120.200 -0.098 0.000 2.031 67 E HA -0.347 3.936 4.350 -0.112 0.000 0.193 67 E C 2.193 178.766 176.600 -0.044 0.000 0.994 67 E CA 3.364 59.716 56.400 -0.080 0.000 0.800 67 E CB -0.470 29.199 29.700 -0.051 0.000 0.752 67 E HN 0.412 8.714 8.360 -0.078 0.011 0.447 68 D N 0.018 120.407 120.400 -0.019 0.000 2.116 68 D HA -0.307 4.335 4.640 0.003 0.000 0.193 68 D C 2.071 178.348 176.300 -0.038 0.000 0.998 68 D CA 3.160 57.158 54.000 -0.004 0.000 0.836 68 D CB -0.799 40.015 40.800 0.022 0.000 0.951 68 D HN -0.458 7.824 8.370 -0.016 0.079 0.449 69 A N 0.361 123.173 122.820 -0.012 0.000 1.851 69 A HA -0.305 3.792 4.320 -0.373 0.000 0.216 69 A C 2.284 179.884 177.584 0.026 0.000 1.195 69 A CA 2.936 54.984 52.037 0.018 0.000 0.622 69 A CB -0.404 18.709 19.000 0.187 0.000 0.831 69 A HN -0.269 7.883 8.150 0.015 0.007 0.444 70 M N -1.333 118.222 119.600 -0.075 0.000 2.163 70 M HA -0.665 3.857 4.480 0.070 0.000 0.258 70 M C 2.389 178.848 176.300 0.264 0.000 1.071 70 M CA 4.493 59.801 55.300 0.013 0.000 1.093 70 M CB -0.280 32.195 32.600 -0.208 0.000 1.285 70 M HN 0.183 8.264 8.290 -0.166 0.110 0.420 71 K N -1.661 118.813 120.400 0.124 0.000 1.977 71 K HA -0.359 4.039 4.320 0.130 0.000 0.218 71 K C 2.432 179.118 176.600 0.143 0.000 1.051 71 K CA 2.924 59.282 56.287 0.118 0.000 0.953 71 K CB -0.843 31.692 32.500 0.057 0.000 0.727 71 K HN 0.269 8.441 8.250 0.047 0.106 0.445 72 A N -1.103 121.782 122.820 0.109 0.000 1.903 72 A HA -0.299 4.086 4.320 0.108 0.000 0.219 72 A C 2.086 179.819 177.584 0.248 0.000 1.191 72 A CA 3.023 55.145 52.037 0.142 0.000 0.638 72 A CB -0.947 18.085 19.000 0.053 0.000 0.823 72 A HN 0.282 8.358 8.150 0.053 0.106 0.451 73 Y N -0.336 120.083 120.300 0.198 0.000 2.070 73 Y HA -0.439 4.342 4.550 0.384 0.000 0.280 73 Y C 1.679 177.663 175.900 0.140 0.000 1.148 73 Y CA 4.216 62.483 58.100 0.279 0.000 1.125 73 Y CB 0.111 38.804 38.460 0.390 0.000 0.975 73 Y HN -0.111 8.388 8.280 0.368 0.002 0.492 74 I N -0.377 120.415 120.570 0.370 0.000 2.091 74 I HA -0.712 3.545 4.170 0.144 0.000 0.240 74 I C 2.122 178.258 176.117 0.032 0.000 1.046 74 I CA 4.836 66.244 61.300 0.181 0.000 1.306 74 I CB -0.358 37.770 38.000 0.213 0.000 1.018 74 I HN 0.528 8.952 8.210 0.540 0.110 0.404 75 D N -0.637 119.788 120.400 0.041 0.000 2.087 75 D HA -0.381 4.253 4.640 -0.010 0.000 0.192 75 D C 2.120 178.372 176.300 -0.080 0.000 0.993 75 D CA 4.041 58.033 54.000 -0.013 0.000 0.828 75 D CB -0.550 40.251 40.800 0.002 0.000 0.968 75 D HN -0.151 8.272 8.370 0.089 0.000 0.448 76 K N -0.044 120.281 120.400 -0.125 0.000 2.077 76 K HA -0.365 3.796 4.320 -0.263 0.000 0.213 76 K C 2.443 178.911 176.600 -0.220 0.000 1.051 76 K CA 3.121 59.260 56.287 -0.247 0.000 0.929 76 K CB -0.317 31.975 32.500 -0.348 0.000 0.715 76 K HN -0.037 8.066 8.250 -0.064 0.109 0.451 77 V N -0.707 119.055 119.914 -0.252 0.000 2.346 77 V HA -0.443 3.548 4.120 -0.215 0.000 0.244 77 V C 1.720 177.744 176.094 -0.117 0.000 1.037 77 V CA 4.788 66.954 62.300 -0.224 0.000 1.029 77 V CB -0.261 31.379 31.823 -0.304 0.000 0.663 77 V HN 0.309 8.227 8.190 -0.274 0.108 0.454 78 E N -0.096 120.053 120.200 -0.085 0.000 2.086 78 E HA -0.472 3.856 4.350 -0.038 0.000 0.200 78 E C 2.609 179.184 176.600 -0.041 0.000 1.012 78 E CA 3.717 60.089 56.400 -0.046 0.000 0.812 78 E CB -0.313 29.370 29.700 -0.028 0.000 0.743 78 E HN 0.236 8.436 8.360 -0.090 0.107 0.453 79 E N -0.968 119.199 120.200 -0.055 0.000 2.028 79 E HA -0.218 4.110 4.350 -0.036 0.000 0.191 79 E C 2.665 179.250 176.600 -0.025 0.000 0.988 79 E CA 2.681 59.053 56.400 -0.047 0.000 0.799 79 E CB -0.082 29.577 29.700 -0.069 0.000 0.755 79 E HN 0.164 8.374 8.360 -0.072 0.108 0.447 80 L N -1.182 120.025 121.223 -0.027 0.000 2.187 80 L HA -0.371 4.053 4.340 0.140 0.000 0.213 80 L C 2.100 179.026 176.870 0.093 0.000 1.100 80 L CA 3.304 58.185 54.840 0.068 0.000 0.765 80 L CB -0.597 41.468 42.059 0.009 0.000 0.904 80 L HN 0.529 8.544 8.230 -0.074 0.171 0.437 81 K N -0.159 120.253 120.400 0.019 0.000 2.062 81 K HA -0.318 4.027 4.320 0.043 0.000 0.205 81 K C 1.917 178.533 176.600 0.027 0.000 1.051 81 K CA 3.415 59.716 56.287 0.023 0.000 0.941 81 K CB -0.182 32.313 32.500 -0.008 0.000 0.719 81 K HN 0.472 8.479 8.250 -0.017 0.233 0.440 82 K N -1.745 118.659 120.400 0.007 0.000 2.097 82 K HA -0.265 4.052 4.320 -0.005 0.000 0.205 82 K C 2.238 178.830 176.600 -0.014 0.000 1.050 82 K CA 2.689 58.972 56.287 -0.006 0.000 0.938 82 K CB 0.025 32.514 32.500 -0.017 0.000 0.718 82 K HN -0.525 7.622 8.250 -0.002 0.102 0.442 83 K N -2.138 118.255 120.400 -0.012 0.000 2.007 83 K HA -0.170 4.086 4.320 -0.107 0.000 0.206 83 K C 1.781 178.300 176.600 -0.135 0.000 1.047 83 K CA 2.478 58.715 56.287 -0.084 0.000 0.937 83 K CB 0.323 32.771 32.500 -0.087 0.000 0.718 83 K HN -0.092 7.981 8.250 0.008 0.181 0.438 84 Y N -4.783 115.495 120.300 -0.037 0.000 2.479 84 Y HA -0.050 4.484 4.550 -0.026 0.000 0.283 84 Y C -0.412 175.473 175.900 -0.025 0.000 1.109 84 Y CA 0.953 59.035 58.100 -0.031 0.000 1.239 84 Y CB 1.435 39.874 38.460 -0.035 0.000 1.108 84 Y HN -0.074 8.204 8.280 0.193 0.118 0.548 85 G N -2.509 106.370 108.800 0.131 0.000 2.757 85 G HA2 -0.310 3.791 3.960 0.041 0.000 0.638 85 G HA3 -0.310 3.682 3.960 0.053 0.000 0.638 85 G C -2.433 172.498 174.900 0.053 0.000 1.344 85 G CA -0.532 44.607 45.100 0.065 0.000 0.855 85 G HN -0.629 7.632 8.290 0.129 0.106 0.537 86 I N 0.000 120.589 120.570 0.031 0.000 2.984 86 I HA 0.000 4.263 4.170 0.029 -0.076 0.288 86 I CA 0.000 61.314 61.300 0.023 0.000 1.566 86 I CB 0.000 38.007 38.000 0.011 0.000 1.214 86 I HN 0.000 8.225 8.210 0.025 0.000 0.494