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 2k1e_1_A DATA FIRST_RESID 1 DATA SEQUENCE SADHEREAQK AEEELQKVLE EASKKAVEAE RGAPGAALIS YPDAIWWSVE DATA SEQUENCE TATTVGYGDR YPVTEEGRKV AEQVMKAGIE VFALVTAALA TDFVRREEER DATA SEQUENCE RGH 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 4.469 4.470 -0.001 0.000 0.327 1 S C 0.000 174.596 174.600 -0.006 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 2 A N 1.969 124.789 122.820 0.002 0.000 2.351 2 A HA 0.198 4.524 4.320 0.010 0.000 0.257 2 A C 1.181 178.754 177.584 -0.018 0.000 1.087 2 A CA -0.531 51.512 52.037 0.010 0.000 0.798 2 A CB 0.835 19.857 19.000 0.037 0.000 1.033 2 A HN 0.148 8.301 8.150 0.006 0.000 0.488 3 D N 1.132 121.506 120.400 -0.044 0.000 2.218 3 D HA -0.258 4.295 4.640 -0.144 0.000 0.204 3 D C 0.667 176.748 176.300 -0.365 0.000 0.976 3 D CA 2.954 56.843 54.000 -0.186 0.000 0.853 3 D CB 0.195 40.859 40.800 -0.227 0.000 0.939 3 D HN 0.559 8.932 8.370 0.004 0.000 0.481 4 H N -2.443 116.624 119.070 -0.005 0.000 2.539 4 H HA 0.136 4.690 4.556 -0.003 0.000 0.269 4 H C 1.766 177.095 175.328 0.001 0.000 0.980 4 H CA 1.625 57.672 56.048 -0.002 0.000 1.152 4 H CB -0.391 29.369 29.762 -0.003 0.000 1.407 4 H HN 0.131 8.419 8.280 0.054 0.024 0.564 5 E N 0.690 120.902 120.200 0.021 0.000 2.140 5 E HA -0.151 4.222 4.350 0.039 0.000 0.191 5 E C 1.666 178.261 176.600 -0.008 0.000 0.973 5 E CA 2.708 59.119 56.400 0.019 0.000 0.829 5 E CB 0.267 29.978 29.700 0.019 0.000 0.781 5 E HN -0.058 8.131 8.360 -0.003 0.169 0.466 6 R N -1.096 119.380 120.500 -0.040 0.000 2.092 6 R HA -0.183 4.141 4.340 -0.028 0.000 0.231 6 R C 1.999 178.269 176.300 -0.051 0.000 1.119 6 R CA 2.940 59.013 56.100 -0.045 0.000 0.970 6 R CB -0.459 29.807 30.300 -0.057 0.000 0.864 6 R HN -0.616 7.621 8.270 -0.055 0.000 0.440 7 E N -0.297 119.857 120.200 -0.077 0.000 2.158 7 E HA -0.209 4.104 4.350 -0.061 0.000 0.191 7 E C 1.685 178.274 176.600 -0.018 0.000 0.982 7 E CA 2.153 58.514 56.400 -0.065 0.000 0.823 7 E CB -0.063 29.568 29.700 -0.116 0.000 0.766 7 E HN -0.513 7.777 8.360 -0.116 0.000 0.468 8 A N 0.074 122.898 122.820 0.007 0.000 1.877 8 A HA -0.352 3.983 4.320 0.025 0.000 0.216 8 A C 1.635 179.221 177.584 0.004 0.000 1.186 8 A CA 3.115 55.166 52.037 0.023 0.000 0.620 8 A CB -0.702 18.327 19.000 0.048 0.000 0.822 8 A HN -0.620 7.534 8.150 0.007 0.000 0.443 9 Q N -0.976 118.824 119.800 0.001 0.000 2.124 9 Q HA -0.359 3.985 4.340 0.007 0.000 0.202 9 Q C 2.129 178.118 176.000 -0.018 0.000 0.977 9 Q CA 2.692 58.493 55.803 -0.003 0.000 0.850 9 Q CB -0.021 28.715 28.738 -0.004 0.000 0.901 9 Q HN -0.131 8.140 8.270 0.001 0.000 0.429 10 K N -1.455 118.930 120.400 -0.025 0.000 2.063 10 K HA -0.316 3.987 4.320 -0.028 0.000 0.208 10 K C 1.862 178.436 176.600 -0.042 0.000 1.048 10 K CA 3.086 59.354 56.287 -0.031 0.000 0.928 10 K CB -0.139 32.342 32.500 -0.032 0.000 0.713 10 K HN -0.323 7.912 8.250 -0.025 0.000 0.442 11 A N -2.270 120.520 122.820 -0.050 0.000 1.969 11 A HA -0.187 4.089 4.320 -0.074 0.000 0.218 11 A C 1.958 179.469 177.584 -0.121 0.000 1.169 11 A CA 2.933 54.921 52.037 -0.081 0.000 0.635 11 A CB -0.806 18.144 19.000 -0.084 0.000 0.810 11 A HN -0.434 7.578 8.150 -0.038 0.116 0.445 12 E N -2.801 117.339 120.200 -0.101 0.000 2.204 12 E HA -0.351 3.875 4.350 -0.206 0.000 0.194 12 E C 2.128 178.678 176.600 -0.084 0.000 0.989 12 E CA 2.684 59.017 56.400 -0.111 0.000 0.824 12 E CB -0.403 29.277 29.700 -0.034 0.000 0.756 12 E HN -0.357 7.858 8.360 -0.064 0.107 0.477 13 E N -0.651 119.514 120.200 -0.059 0.000 2.106 13 E HA -0.310 4.020 4.350 -0.034 0.000 0.192 13 E C 1.773 178.342 176.600 -0.053 0.000 0.984 13 E CA 2.973 59.347 56.400 -0.043 0.000 0.806 13 E CB -0.021 29.660 29.700 -0.030 0.000 0.750 13 E HN -0.538 7.654 8.360 -0.053 0.135 0.458 14 E N -0.856 119.303 120.200 -0.068 0.000 2.110 14 E HA -0.276 4.045 4.350 -0.047 0.000 0.193 14 E C 2.277 178.828 176.600 -0.081 0.000 0.988 14 E CA 2.524 58.884 56.400 -0.067 0.000 0.804 14 E CB -0.374 29.284 29.700 -0.070 0.000 0.745 14 E HN -0.791 7.424 8.360 -0.074 0.100 0.458 15 L N -1.298 119.852 121.223 -0.122 0.000 2.083 15 L HA -0.326 3.936 4.340 -0.129 0.000 0.209 15 L C 1.677 178.498 176.870 -0.082 0.000 1.083 15 L CA 3.232 57.990 54.840 -0.137 0.000 0.752 15 L CB -0.100 41.820 42.059 -0.232 0.000 0.899 15 L HN -0.608 7.528 8.230 -0.146 0.006 0.433 16 Q N -4.027 115.736 119.800 -0.062 0.000 2.291 16 Q HA -0.376 3.943 4.340 -0.034 0.000 0.205 16 Q C 1.963 177.953 176.000 -0.017 0.000 0.970 16 Q CA 2.741 58.524 55.803 -0.034 0.000 0.876 16 Q CB -0.438 28.286 28.738 -0.024 0.000 0.935 16 Q HN -0.351 7.770 8.270 -0.068 0.108 0.455 17 K N 0.137 120.524 120.400 -0.021 0.000 2.062 17 K HA -0.220 4.102 4.320 0.002 0.000 0.205 17 K C 1.647 178.247 176.600 -0.000 0.000 1.051 17 K CA 3.124 59.406 56.287 -0.008 0.000 0.941 17 K CB -0.088 32.405 32.500 -0.012 0.000 0.719 17 K HN -0.547 7.530 8.250 -0.035 0.152 0.440 18 V N -0.679 119.227 119.914 -0.013 0.000 2.407 18 V HA -0.450 3.675 4.120 0.007 0.000 0.248 18 V C 1.879 177.980 176.094 0.013 0.000 1.055 18 V CA 3.688 65.985 62.300 -0.004 0.000 1.049 18 V CB -0.150 31.659 31.823 -0.024 0.000 0.662 18 V HN -0.769 7.312 8.190 -0.030 0.091 0.455 19 L N -1.556 119.668 121.223 0.003 0.000 2.042 19 L HA -0.468 3.881 4.340 0.015 0.000 0.210 19 L C 2.371 179.279 176.870 0.063 0.000 1.076 19 L CA 3.258 58.109 54.840 0.020 0.000 0.749 19 L CB -1.113 40.945 42.059 -0.001 0.000 0.893 19 L HN -0.568 7.652 8.230 -0.015 0.000 0.432 20 E N -0.833 119.398 120.200 0.053 0.000 2.038 20 E HA -0.371 4.029 4.350 0.083 0.000 0.195 20 E C 2.872 179.521 176.600 0.081 0.000 1.000 20 E CA 3.082 59.522 56.400 0.068 0.000 0.803 20 E CB -0.687 29.042 29.700 0.047 0.000 0.750 20 E HN -0.589 7.706 8.360 0.033 0.085 0.448 21 E N -1.183 119.056 120.200 0.066 0.000 2.208 21 E HA -0.196 4.195 4.350 0.069 0.000 0.193 21 E C 2.391 179.048 176.600 0.095 0.000 0.988 21 E CA 2.213 58.654 56.400 0.069 0.000 0.828 21 E CB -0.151 29.578 29.700 0.049 0.000 0.763 21 E HN -0.618 7.772 8.360 0.050 0.000 0.478 22 A N 0.991 123.880 122.820 0.115 0.000 1.877 22 A HA -0.346 4.079 4.320 0.175 0.000 0.216 22 A C 2.019 179.749 177.584 0.243 0.000 1.186 22 A CA 3.419 55.566 52.037 0.183 0.000 0.620 22 A CB -0.708 18.400 19.000 0.181 0.000 0.822 22 A HN 0.563 8.581 8.150 0.091 0.187 0.443 23 S N -1.031 114.801 115.700 0.220 0.000 2.383 23 S HA -0.353 4.297 4.470 0.300 0.000 0.229 23 S C 1.954 176.653 174.600 0.165 0.000 1.030 23 S CA 4.267 62.604 58.200 0.227 0.000 1.002 23 S CB -0.193 63.130 63.200 0.204 0.000 0.829 23 S HN 0.071 8.488 8.310 0.179 0.000 0.467 24 K N 1.026 121.510 120.400 0.141 0.000 2.021 24 K HA -0.239 4.181 4.320 0.166 0.000 0.205 24 K C 2.002 178.652 176.600 0.082 0.000 1.047 24 K CA 2.748 59.111 56.287 0.126 0.000 0.943 24 K CB -0.059 32.505 32.500 0.106 0.000 0.725 24 K HN -0.817 7.411 8.250 0.134 0.103 0.439 25 K N -1.217 119.228 120.400 0.076 0.000 2.097 25 K HA -0.210 4.132 4.320 0.036 0.000 0.206 25 K C 2.385 178.989 176.600 0.006 0.000 1.049 25 K CA 2.581 58.896 56.287 0.048 0.000 0.933 25 K CB -0.347 32.192 32.500 0.066 0.000 0.717 25 K HN -0.194 8.113 8.250 0.095 0.000 0.442 26 A N -1.005 121.817 122.820 0.004 0.000 1.908 26 A HA -0.353 3.862 4.320 -0.175 0.000 0.218 26 A C 1.357 178.812 177.584 -0.214 0.000 1.181 26 A CA 3.761 55.705 52.037 -0.155 0.000 0.627 26 A CB -0.796 18.048 19.000 -0.261 0.000 0.818 26 A HN 0.602 8.688 8.150 0.081 0.113 0.445 27 V N -5.521 114.299 119.914 -0.157 0.000 2.515 27 V HA -0.361 3.593 4.120 -0.276 0.000 0.250 27 V C 1.465 177.446 176.094 -0.188 0.000 1.058 27 V CA 3.332 65.496 62.300 -0.226 0.000 1.064 27 V CB -0.980 30.648 31.823 -0.325 0.000 0.675 27 V HN -0.698 7.445 8.190 -0.077 0.000 0.461 28 E N 1.301 121.436 120.200 -0.108 0.000 2.072 28 E HA -0.332 3.970 4.350 -0.081 0.000 0.190 28 E C 0.977 177.530 176.600 -0.078 0.000 0.982 28 E CA 2.693 59.049 56.400 -0.073 0.000 0.803 28 E CB -0.019 29.666 29.700 -0.024 0.000 0.755 28 E HN -0.804 7.403 8.360 -0.073 0.110 0.453 29 A N -1.638 121.133 122.820 -0.081 0.000 1.898 29 A HA -0.209 4.082 4.320 -0.047 0.000 0.216 29 A C 2.817 180.340 177.584 -0.103 0.000 1.181 29 A CA 2.811 54.805 52.037 -0.073 0.000 0.620 29 A CB -0.112 18.853 19.000 -0.058 0.000 0.819 29 A HN 0.045 8.042 8.150 -0.079 0.106 0.442 30 E N -2.951 117.151 120.200 -0.163 0.000 2.076 30 E HA -0.124 4.131 4.350 -0.158 0.000 0.190 30 E C 0.768 177.277 176.600 -0.151 0.000 0.979 30 E CA 1.698 57.987 56.400 -0.185 0.000 0.807 30 E CB 0.722 30.251 29.700 -0.285 0.000 0.761 30 E HN -0.056 8.188 8.360 -0.193 0.000 0.454 31 R N 0.829 121.235 120.500 -0.155 0.000 2.441 31 R HA -0.248 4.013 4.340 -0.132 0.000 0.300 31 R C -0.081 176.164 176.300 -0.092 0.000 1.284 31 R CA 0.310 56.329 56.100 -0.134 0.000 1.069 31 R CB -1.553 28.649 30.300 -0.163 0.000 1.087 31 R HN -0.125 7.924 8.270 -0.170 0.120 0.519 32 G N 3.803 112.559 108.800 -0.073 0.000 2.738 32 G HA2 -0.207 3.726 3.960 -0.044 0.000 0.195 32 G HA3 -0.207 3.725 3.960 -0.045 0.000 0.195 32 G C -1.179 173.697 174.900 -0.040 0.000 1.001 32 G CA -0.365 44.705 45.100 -0.050 0.000 0.759 32 G HN -0.255 7.988 8.290 -0.079 0.000 0.494 33 A N 3.020 125.811 122.820 -0.048 0.000 2.302 33 A HA 0.401 4.707 4.320 -0.022 0.000 0.285 33 A C -2.364 175.207 177.584 -0.022 0.000 1.105 33 A CA -2.455 49.562 52.037 -0.033 0.000 0.816 33 A CB -0.195 18.782 19.000 -0.039 0.000 1.067 33 A HN -0.258 7.736 8.150 -0.067 0.116 0.489 34 P HA 0.038 4.459 4.420 0.001 0.000 0.280 34 P C 0.211 177.529 177.300 0.031 0.000 1.244 34 P CA 0.422 63.527 63.100 0.008 0.000 0.784 34 P CB 0.808 32.515 31.700 0.011 0.000 0.913 35 G N 1.911 110.737 108.800 0.043 0.000 2.176 35 G HA2 -0.320 3.700 3.960 0.100 0.000 0.253 35 G HA3 -0.320 3.721 3.960 0.135 0.000 0.253 35 G C -0.838 174.134 174.900 0.119 0.000 0.979 35 G CA -0.194 44.969 45.100 0.106 0.000 0.641 35 G HN 0.429 8.736 8.290 0.028 0.000 0.530 36 A N -0.167 122.654 122.820 0.001 0.000 2.445 36 A HA 0.112 4.518 4.320 -0.173 -0.190 0.242 36 A C -1.221 176.275 177.584 -0.148 0.000 1.075 36 A CA 0.516 52.486 52.037 -0.113 0.000 0.777 36 A CB 0.245 19.170 19.000 -0.125 0.000 1.013 36 A HN -0.713 7.352 8.150 -0.005 0.082 0.493 37 A N 3.109 125.757 122.820 -0.288 0.000 2.530 37 A HA 0.153 4.385 4.320 -0.146 0.000 0.214 37 A C -0.034 177.389 177.584 -0.268 0.000 1.352 37 A CA 0.413 52.297 52.037 -0.254 0.000 1.035 37 A CB 2.387 21.186 19.000 -0.336 0.000 1.296 37 A HN 0.829 9.132 8.150 -0.396 -0.390 0.563 38 L N 0.461 121.479 121.223 -0.341 0.000 1.982 38 L HA -0.277 3.868 4.340 -0.325 0.000 0.206 38 L C 0.593 177.311 176.870 -0.253 0.000 1.078 38 L CA 3.192 57.821 54.840 -0.352 0.000 0.749 38 L CB 0.631 42.374 42.059 -0.526 0.000 0.894 38 L HN 0.049 8.534 8.230 -0.386 -0.487 0.436 39 I N -10.532 109.885 120.570 -0.255 0.000 4.901 39 I HA -0.615 3.404 4.170 -0.250 0.000 0.038 39 I C -0.675 175.291 176.117 -0.252 0.000 0.635 39 I CA 1.656 62.819 61.300 -0.228 0.000 0.242 39 I CB -2.033 35.864 38.000 -0.172 0.000 0.338 39 I HN -0.347 7.694 8.210 -0.281 0.000 0.150 40 S N 2.128 117.718 115.700 -0.183 0.000 2.558 40 S HA -0.121 4.225 4.470 -0.207 0.000 0.291 40 S C 1.353 175.889 174.600 -0.107 0.000 1.306 40 S CA 0.361 58.472 58.200 -0.148 0.000 1.056 40 S CB 0.691 63.859 63.200 -0.054 0.000 0.836 40 S HN -0.061 8.164 8.310 -0.141 0.000 0.504 41 Y N 3.173 123.459 120.300 -0.023 0.000 2.070 41 Y HA -0.299 4.251 4.550 -0.000 0.000 0.280 41 Y C 0.762 176.670 175.900 0.014 0.000 1.148 41 Y CA 4.420 62.518 58.100 -0.004 0.000 1.125 41 Y CB -2.399 36.060 38.460 -0.003 0.000 0.975 41 Y HN 0.587 8.862 8.280 -0.009 0.000 0.492 42 P HA -0.023 4.464 4.420 0.112 0.000 0.237 42 P C -0.616 176.722 177.300 0.063 0.000 1.178 42 P CA 1.541 64.690 63.100 0.082 0.000 0.766 42 P CB -0.902 30.797 31.700 -0.001 0.000 0.876 43 D N -2.049 118.395 120.400 0.073 0.000 2.398 43 D HA 0.141 4.838 4.640 0.095 0.000 0.210 43 D C 0.401 176.787 176.300 0.144 0.000 1.094 43 D CA 0.973 55.023 54.000 0.083 0.000 0.839 43 D CB 0.847 41.657 40.800 0.017 0.000 0.963 43 D HN -0.527 7.815 8.370 0.065 0.068 0.506 44 A N 1.254 124.162 122.820 0.146 0.000 1.901 44 A HA 0.017 4.389 4.320 0.086 0.000 0.210 44 A C 1.930 179.711 177.584 0.327 0.000 1.208 44 A CA 2.838 54.969 52.037 0.157 0.000 0.644 44 A CB 0.106 19.154 19.000 0.080 0.000 0.863 44 A HN -0.012 8.038 8.150 0.140 0.184 0.454 45 I N -1.374 119.386 120.570 0.315 0.000 2.361 45 I HA -0.310 4.041 4.170 0.301 0.000 0.251 45 I C 0.733 177.109 176.117 0.432 0.000 1.133 45 I CA 1.916 63.424 61.300 0.347 0.000 1.413 45 I CB 0.200 38.390 38.000 0.316 0.000 1.073 45 I HN -0.759 7.611 8.210 0.265 0.000 0.424 46 W N -2.393 118.994 121.300 0.146 0.000 2.905 46 W HA -0.133 4.583 4.660 0.093 0.000 0.251 46 W C 0.348 176.969 176.519 0.171 0.000 1.305 46 W CA 0.526 57.945 57.345 0.124 0.000 1.465 46 W CB 0.691 30.208 29.460 0.095 0.000 1.122 46 W HN -0.586 7.909 8.180 0.558 0.020 0.659 47 W N -0.476 120.929 121.300 0.175 0.000 2.812 47 W HA 0.039 4.742 4.660 0.072 0.000 0.263 47 W C 0.363 176.907 176.519 0.042 0.000 1.284 47 W CA 1.149 58.544 57.345 0.083 0.000 1.430 47 W CB 1.729 31.224 29.460 0.058 0.000 1.088 47 W HN -0.480 7.845 8.180 0.549 0.185 0.623 48 S N 1.445 117.259 115.700 0.190 0.000 3.324 48 S HA 0.024 4.267 4.470 -0.378 0.000 0.229 48 S C -1.064 173.463 174.600 -0.123 0.000 1.417 48 S CA 0.770 58.940 58.200 -0.049 0.000 1.211 48 S CB -1.226 62.069 63.200 0.159 0.000 1.157 48 S HN -0.539 7.863 8.310 0.357 0.122 0.491 49 V N -1.043 118.744 119.914 -0.212 0.000 3.914 49 V HA -0.037 3.983 4.120 -0.166 0.000 0.187 49 V C 1.077 177.059 176.094 -0.187 0.000 1.258 49 V CA 1.558 63.734 62.300 -0.206 0.000 1.298 49 V CB 1.460 33.093 31.823 -0.316 0.000 1.453 49 V HN -0.579 7.380 8.190 -0.276 0.066 0.553 50 E N 1.134 121.219 120.200 -0.192 0.000 2.152 50 E HA -0.272 4.014 4.350 -0.107 0.000 0.192 50 E C 2.092 178.605 176.600 -0.145 0.000 0.983 50 E CA 2.532 58.852 56.400 -0.134 0.000 0.818 50 E CB -1.162 28.488 29.700 -0.083 0.000 0.758 50 E HN 0.301 8.534 8.360 -0.211 0.000 0.467 51 T N 2.881 117.279 114.554 -0.260 0.000 2.737 51 T HA -0.366 3.996 4.350 -0.220 -0.144 0.269 51 T C 0.999 175.585 174.700 -0.189 0.000 1.040 51 T CA 3.932 65.848 62.100 -0.306 0.000 1.142 51 T CB -0.140 68.336 68.868 -0.653 0.000 0.861 51 T HN -0.152 7.884 8.240 -0.339 0.000 0.456 52 A N -2.428 120.300 122.820 -0.154 0.000 2.119 52 A HA -0.022 4.252 4.320 -0.075 0.000 0.216 52 A C -0.372 177.246 177.584 0.057 0.000 1.152 52 A CA 1.811 53.809 52.037 -0.064 0.000 0.708 52 A CB -0.122 18.840 19.000 -0.063 0.000 0.805 52 A HN -0.610 7.304 8.150 -0.181 0.127 0.460 53 T N -2.344 112.243 114.554 0.055 0.000 3.258 53 T HA 0.174 4.691 4.350 0.279 0.000 0.259 53 T C -0.443 174.253 174.700 -0.008 0.000 0.963 53 T CA -1.561 60.601 62.100 0.103 0.000 0.919 53 T CB -0.593 68.299 68.868 0.041 0.000 1.110 53 T HN -0.408 7.647 8.240 -0.025 0.170 0.550 54 T N -0.950 113.599 114.554 -0.008 0.000 14.009 54 T HA -0.590 3.821 4.350 -0.033 -0.080 0.419 54 T C 0.683 175.351 174.700 -0.054 0.000 1.441 54 T CA 2.568 64.649 62.100 -0.032 0.000 2.337 54 T CB -1.661 67.193 68.868 -0.024 0.000 2.767 54 T HN -0.273 7.865 8.240 0.001 0.103 0.345 55 V N 0.554 120.427 119.914 -0.068 0.000 0.609 55 V HA -0.590 3.454 4.120 -0.128 0.000 0.092 55 V C 0.913 176.965 176.094 -0.070 0.000 1.683 55 V CA 2.168 64.417 62.300 -0.086 0.000 3.346 55 V CB -1.303 30.492 31.823 -0.048 0.000 0.626 55 V HN 0.235 8.380 8.190 -0.076 0.000 0.642 56 G N -1.958 106.840 108.800 -0.005 0.000 2.254 56 G HA2 -0.340 3.643 3.960 0.038 0.000 0.225 56 G HA3 -0.340 3.645 3.960 0.042 0.000 0.225 56 G C -0.179 174.828 174.900 0.179 0.000 1.003 56 G CA 0.281 45.414 45.100 0.055 0.000 0.622 56 G HN -0.033 8.183 8.290 -0.020 0.062 0.507 57 Y N 2.350 122.647 120.300 -0.006 0.000 3.028 57 Y HA -0.037 4.542 4.550 0.048 0.000 0.381 57 Y C 0.193 176.099 175.900 0.011 0.000 1.139 57 Y CA -1.692 56.419 58.100 0.018 0.000 2.013 57 Y CB -2.789 35.677 38.460 0.010 0.000 2.146 57 Y HN -0.034 8.269 8.280 0.198 0.096 0.412 58 G N -0.950 107.926 108.800 0.125 0.000 2.559 58 G HA2 -0.182 3.915 3.960 -0.080 0.000 0.216 58 G HA3 -0.182 3.750 3.960 -0.048 0.000 0.216 58 G C -0.839 174.201 174.900 0.234 0.000 1.126 58 G CA 0.211 45.334 45.100 0.039 0.000 0.778 58 G HN -0.054 8.235 8.290 0.147 0.089 0.543 59 D N -3.792 116.717 120.400 0.181 0.000 3.070 59 D HA -0.322 4.343 4.640 0.042 0.000 0.210 59 D C -1.315 175.094 176.300 0.182 0.000 1.103 59 D CA 1.288 55.364 54.000 0.126 0.000 0.980 59 D CB -0.768 40.088 40.800 0.093 0.000 1.100 59 D HN 0.223 8.613 8.370 0.156 0.074 0.423 60 R N -3.528 117.137 120.500 0.274 0.000 2.870 60 R HA 0.260 4.637 4.340 0.061 0.000 0.262 60 R C -2.257 174.191 176.300 0.246 0.000 1.112 60 R CA -1.154 55.030 56.100 0.141 0.000 0.976 60 R CB 3.538 33.804 30.300 -0.056 0.000 1.261 60 R HN -0.202 8.239 8.270 0.340 0.034 0.453 61 Y N -3.419 116.961 120.300 0.133 0.000 2.470 61 Y HA 0.440 5.110 4.550 0.200 0.000 0.341 61 Y C -2.685 173.264 175.900 0.080 0.000 1.021 61 Y CA -3.397 54.784 58.100 0.134 0.000 1.025 61 Y CB 0.490 38.998 38.460 0.081 0.000 1.266 61 Y HN 0.071 7.967 8.280 -0.639 0.000 0.448 62 P HA 0.137 4.641 4.420 -0.106 -0.148 0.282 62 P C -2.104 175.307 177.300 0.185 0.000 1.287 62 P CA -1.242 61.896 63.100 0.063 0.000 0.792 62 P CB 1.991 33.770 31.700 0.132 0.000 1.163 63 V N -2.641 117.344 119.914 0.118 0.000 3.654 63 V HA 0.204 4.440 4.120 0.194 0.000 0.204 63 V C 0.790 176.936 176.094 0.087 0.000 1.135 63 V CA 1.252 63.635 62.300 0.139 0.000 1.368 63 V CB 2.112 34.014 31.823 0.131 0.000 1.519 63 V HN 0.052 8.577 8.190 0.050 -0.305 0.496 64 T N -0.651 113.937 114.554 0.056 0.000 3.555 64 T HA 0.128 4.526 4.350 0.049 -0.019 0.290 64 T C 0.249 174.967 174.700 0.030 0.000 0.893 64 T CA 2.704 64.830 62.100 0.043 0.000 1.029 64 T CB 0.789 69.679 68.868 0.037 0.000 1.188 64 T HN 0.138 8.762 8.240 0.044 -0.358 0.526 65 E N 1.427 121.639 120.200 0.021 0.000 2.299 65 E HA -0.207 4.150 4.350 0.012 0.000 0.193 65 E C 0.639 177.241 176.600 0.002 0.000 0.998 65 E CA 2.178 58.584 56.400 0.010 0.000 0.851 65 E CB -0.079 29.623 29.700 0.004 0.000 0.795 65 E HN 0.255 8.629 8.360 0.023 0.000 0.492 66 E N -1.398 118.800 120.200 -0.003 0.000 2.118 66 E HA -0.246 4.163 4.350 -0.027 -0.075 0.195 66 E C -0.043 176.562 176.600 0.008 0.000 0.992 66 E CA 0.803 57.194 56.400 -0.015 0.000 0.804 66 E CB -0.298 29.378 29.700 -0.040 0.000 0.741 66 E HN -0.010 8.351 8.360 0.001 0.000 0.458 67 G N 0.469 109.284 108.800 0.024 0.000 3.055 67 G HA2 -0.253 3.809 3.960 0.032 0.000 0.654 67 G HA3 -0.253 3.725 3.960 0.031 0.000 0.654 67 G C -0.214 174.718 174.900 0.052 0.000 1.134 67 G CA -0.412 44.708 45.100 0.034 0.000 1.049 67 G HN -0.343 7.883 8.290 0.027 0.080 0.458 68 R N 3.825 124.361 120.500 0.060 0.000 2.241 68 R HA -0.391 4.045 4.340 0.101 -0.035 0.224 68 R C 0.790 177.142 176.300 0.087 0.000 1.101 68 R CA 2.336 58.487 56.100 0.084 0.000 0.995 68 R CB -0.038 30.310 30.300 0.081 0.000 0.870 68 R HN 0.072 8.366 8.270 0.053 0.007 0.463 69 K N -1.546 118.894 120.400 0.066 0.000 2.242 69 K HA -0.288 4.222 4.320 0.054 -0.158 0.206 69 K C 2.459 179.104 176.600 0.075 0.000 1.045 69 K CA 2.613 58.936 56.287 0.060 0.000 0.930 69 K CB -1.376 31.152 32.500 0.045 0.000 0.726 69 K HN 0.092 8.328 8.250 0.056 0.048 0.462 70 V N -1.429 118.544 119.914 0.098 0.000 2.358 70 V HA -0.413 3.773 4.120 0.109 0.000 0.246 70 V C 1.606 177.813 176.094 0.189 0.000 1.047 70 V CA 3.977 66.358 62.300 0.135 0.000 1.035 70 V CB -0.297 31.608 31.823 0.137 0.000 0.658 70 V HN 0.404 8.493 8.190 0.091 0.156 0.452 71 A N -0.804 122.143 122.820 0.212 0.000 1.878 71 A HA -0.254 4.176 4.320 0.184 0.000 0.213 71 A C 1.347 178.977 177.584 0.077 0.000 1.192 71 A CA 2.951 55.101 52.037 0.188 0.000 0.619 71 A CB -0.565 18.580 19.000 0.241 0.000 0.837 71 A HN -0.339 7.817 8.150 0.185 0.104 0.446 72 E N -0.611 119.634 120.200 0.076 0.000 2.065 72 E HA -0.513 3.861 4.350 0.040 0.000 0.201 72 E C 1.817 178.435 176.600 0.030 0.000 1.016 72 E CA 3.473 59.901 56.400 0.047 0.000 0.818 72 E CB -0.136 29.592 29.700 0.048 0.000 0.749 72 E HN 0.018 8.436 8.360 0.096 0.000 0.453 73 Q N -2.284 117.537 119.800 0.036 0.000 2.230 73 Q HA -0.209 4.142 4.340 0.017 0.000 0.202 73 Q C 2.667 178.673 176.000 0.009 0.000 0.963 73 Q CA 2.795 58.611 55.803 0.023 0.000 0.866 73 Q CB 0.040 28.795 28.738 0.029 0.000 0.931 73 Q HN -0.301 7.893 8.270 0.051 0.107 0.452 74 V N 0.959 120.877 119.914 0.007 0.000 2.379 74 V HA -0.451 3.657 4.120 -0.021 0.000 0.245 74 V C 1.709 177.777 176.094 -0.042 0.000 1.044 74 V CA 4.000 66.285 62.300 -0.025 0.000 1.036 74 V CB -0.157 31.635 31.823 -0.052 0.000 0.664 74 V HN -0.493 7.579 8.190 0.024 0.132 0.453 75 M N -0.725 118.853 119.600 -0.037 0.000 2.117 75 M HA -0.407 4.052 4.480 -0.035 0.000 0.262 75 M C 2.389 178.687 176.300 -0.004 0.000 1.065 75 M CA 4.115 59.400 55.300 -0.026 0.000 1.114 75 M CB -0.118 32.471 32.600 -0.019 0.000 1.361 75 M HN -0.106 8.167 8.290 -0.029 0.000 0.408 76 K N -0.816 119.583 120.400 -0.001 0.000 2.148 76 K HA -0.303 4.023 4.320 0.009 0.000 0.204 76 K C 1.904 178.498 176.600 -0.011 0.000 1.050 76 K CA 3.027 59.315 56.287 0.002 0.000 0.942 76 K CB 0.046 32.548 32.500 0.005 0.000 0.724 76 K HN -0.012 8.238 8.250 0.000 0.000 0.446 77 A N -2.711 120.094 122.820 -0.025 0.000 1.933 77 A HA -0.147 4.145 4.320 -0.046 0.000 0.218 77 A C 1.776 179.306 177.584 -0.090 0.000 1.175 77 A CA 2.928 54.935 52.037 -0.051 0.000 0.628 77 A CB -0.783 18.184 19.000 -0.054 0.000 0.814 77 A HN -0.304 7.728 8.150 -0.021 0.106 0.444 78 G N -1.412 107.347 108.800 -0.068 0.000 2.402 78 G HA2 -0.268 3.526 3.960 -0.275 0.000 0.216 78 G HA3 -0.268 3.948 3.960 0.047 -0.228 0.216 78 G C 1.269 176.165 174.900 -0.006 0.000 1.162 78 G CA 1.988 47.039 45.100 -0.081 0.000 0.777 78 G HN -0.687 7.473 8.290 -0.035 0.108 0.539 79 I N 1.748 122.350 120.570 0.053 0.000 2.179 79 I HA -0.484 3.781 4.170 0.159 0.000 0.242 79 I C 1.941 178.077 176.117 0.031 0.000 1.088 79 I CA 2.122 63.470 61.300 0.079 0.000 1.357 79 I CB -1.272 36.758 38.000 0.049 0.000 1.051 79 I HN -0.583 7.565 8.210 0.034 0.083 0.409 80 E N -0.229 119.959 120.200 -0.020 0.000 2.110 80 E HA -0.331 4.013 4.350 -0.009 0.000 0.193 80 E C 3.046 179.603 176.600 -0.071 0.000 0.988 80 E CA 3.271 59.651 56.400 -0.034 0.000 0.804 80 E CB -0.184 29.493 29.700 -0.039 0.000 0.745 80 E HN -0.439 7.905 8.360 -0.026 0.000 0.458 81 V N 0.676 120.486 119.914 -0.172 0.000 2.244 81 V HA -0.495 3.512 4.120 -0.188 0.000 0.244 81 V C 1.935 177.883 176.094 -0.244 0.000 1.042 81 V CA 4.369 66.496 62.300 -0.289 0.000 1.006 81 V CB 0.194 31.706 31.823 -0.519 0.000 0.641 81 V HN -0.372 7.701 8.190 -0.194 0.000 0.446 82 F N -2.744 117.199 119.950 -0.011 0.000 2.502 82 F HA -0.292 4.231 4.527 -0.008 0.000 0.298 82 F C 0.621 176.418 175.800 -0.005 0.000 1.111 82 F CA 1.841 59.835 58.000 -0.010 0.000 1.445 82 F CB -0.569 38.421 39.000 -0.018 0.000 1.081 82 F HN 0.148 8.257 8.300 -0.318 0.000 0.558 83 A N -2.215 120.685 122.820 0.133 0.000 1.975 83 A HA -0.015 4.361 4.320 0.094 0.000 0.215 83 A C 1.848 179.465 177.584 0.055 0.000 1.170 83 A CA 1.182 53.270 52.037 0.083 0.000 0.656 83 A CB 0.627 19.660 19.000 0.054 0.000 0.821 83 A HN 0.069 8.154 8.150 0.091 0.119 0.449 84 L N 0.395 121.637 121.223 0.032 0.000 2.083 84 L HA -0.204 4.151 4.340 0.025 0.000 0.209 84 L C 1.537 178.434 176.870 0.045 0.000 1.083 84 L CA 2.801 57.656 54.840 0.025 0.000 0.752 84 L CB 0.019 42.079 42.059 0.002 0.000 0.899 84 L HN -0.208 7.938 8.230 0.012 0.091 0.433 85 V N -6.647 113.302 119.914 0.059 0.000 3.241 85 V HA -0.302 3.862 4.120 0.073 0.000 0.269 85 V C 1.204 177.342 176.094 0.073 0.000 1.151 85 V CA 2.371 64.717 62.300 0.075 0.000 1.158 85 V CB -1.015 30.866 31.823 0.096 0.000 0.764 85 V HN -0.615 7.611 8.190 0.059 0.000 0.508 86 T N 3.770 118.362 114.554 0.064 0.000 2.897 86 T HA -0.379 4.005 4.350 0.058 0.000 0.271 86 T C 0.811 175.535 174.700 0.040 0.000 1.084 86 T CA 4.324 66.456 62.100 0.053 0.000 1.123 86 T CB -0.603 68.293 68.868 0.045 0.000 0.865 86 T HN -0.253 7.842 8.240 0.064 0.183 0.496 87 A N 0.070 122.907 122.820 0.029 0.000 1.972 87 A HA -0.199 4.103 4.320 -0.031 0.000 0.219 87 A C 1.437 179.018 177.584 -0.006 0.000 1.169 87 A CA 2.758 54.786 52.037 -0.015 0.000 0.635 87 A CB -0.910 18.064 19.000 -0.044 0.000 0.810 87 A HN -0.451 7.694 8.150 0.040 0.030 0.446 88 A N -1.886 120.967 122.820 0.056 0.000 1.930 88 A HA -0.215 4.154 4.320 0.082 0.000 0.215 88 A C 1.970 179.583 177.584 0.048 0.000 1.176 88 A CA 2.319 54.398 52.037 0.071 0.000 0.632 88 A CB -0.222 18.829 19.000 0.085 0.000 0.819 88 A HN -0.136 7.901 8.150 0.067 0.153 0.445 89 L N -1.782 119.474 121.223 0.054 0.000 2.093 89 L HA -0.225 4.149 4.340 0.058 0.000 0.208 89 L C 2.649 179.570 176.870 0.086 0.000 1.085 89 L CA 1.954 56.831 54.840 0.062 0.000 0.755 89 L CB -1.278 40.816 42.059 0.060 0.000 0.904 89 L HN -0.597 7.594 8.230 0.057 0.073 0.435 90 A N -1.617 121.253 122.820 0.083 0.000 1.969 90 A HA -0.172 4.288 4.320 0.233 0.000 0.218 90 A C 1.398 179.030 177.584 0.081 0.000 1.169 90 A CA 3.059 55.183 52.037 0.144 0.000 0.635 90 A CB -0.567 18.496 19.000 0.105 0.000 0.810 90 A HN 0.185 8.370 8.150 0.057 0.000 0.445 91 T N -3.528 111.003 114.554 -0.038 0.000 3.194 91 T HA -0.095 4.072 4.350 -0.305 0.000 0.251 91 T C 0.619 175.222 174.700 -0.161 0.000 1.132 91 T CA 0.674 62.676 62.100 -0.163 0.000 1.028 91 T CB -0.173 68.623 68.868 -0.120 0.000 0.976 91 T HN -0.692 7.523 8.240 -0.013 0.017 0.535 92 D N 2.282 122.658 120.400 -0.041 0.000 2.097 92 D HA -0.251 4.377 4.640 -0.020 0.000 0.197 92 D C 1.919 178.213 176.300 -0.010 0.000 0.984 92 D CA 3.682 57.683 54.000 0.001 0.000 0.826 92 D CB 0.351 41.189 40.800 0.063 0.000 0.973 92 D HN -0.387 7.811 8.370 0.033 0.192 0.460 93 F N -1.678 118.272 119.950 0.001 0.000 2.293 93 F HA -0.074 4.454 4.527 0.001 0.000 0.300 93 F C 1.418 177.217 175.800 -0.000 0.000 1.086 93 F CA 2.036 60.036 58.000 -0.001 0.000 1.375 93 F CB -0.680 38.318 39.000 -0.004 0.000 1.045 93 F HN -0.723 7.739 8.300 0.270 0.000 0.516 94 V N 1.023 120.333 119.914 -1.007 0.000 2.594 94 V HA -0.522 3.063 4.120 -0.891 0.000 0.253 94 V C 1.711 177.620 176.094 -0.309 0.000 1.069 94 V CA 3.466 65.285 62.300 -0.803 0.000 1.082 94 V CB -0.756 30.645 31.823 -0.703 0.000 0.680 94 V HN -0.081 7.362 8.190 -1.038 0.124 0.469 95 R N -1.061 119.319 120.500 -0.200 0.000 2.249 95 R HA -0.380 3.915 4.340 -0.075 0.000 0.230 95 R C 1.445 177.721 176.300 -0.040 0.000 1.121 95 R CA 2.561 58.610 56.100 -0.085 0.000 0.997 95 R CB -0.299 29.971 30.300 -0.049 0.000 0.867 95 R HN -0.589 7.522 8.270 -0.223 0.026 0.465 96 R N -1.603 118.882 120.500 -0.026 0.000 2.096 96 R HA -0.293 4.062 4.340 0.025 0.000 0.235 96 R C 1.925 178.233 176.300 0.012 0.000 1.127 96 R CA 3.063 59.176 56.100 0.022 0.000 0.968 96 R CB -0.664 29.684 30.300 0.080 0.000 0.861 96 R HN 0.102 8.159 8.270 -0.052 0.182 0.440 97 E N -2.611 117.581 120.200 -0.012 0.000 2.358 97 E HA -0.119 4.235 4.350 0.008 0.000 0.195 97 E C 1.761 178.352 176.600 -0.016 0.000 1.010 97 E CA 1.718 58.111 56.400 -0.011 0.000 0.856 97 E CB -0.542 29.142 29.700 -0.027 0.000 0.795 97 E HN -0.196 8.012 8.360 -0.047 0.124 0.504 98 E N -0.718 119.476 120.200 -0.011 0.000 2.112 98 E HA -0.266 4.090 4.350 0.010 0.000 0.190 98 E C 1.971 178.596 176.600 0.042 0.000 0.979 98 E CA 2.649 59.061 56.400 0.021 0.000 0.814 98 E CB -0.133 29.588 29.700 0.036 0.000 0.762 98 E HN -0.854 7.349 8.360 -0.021 0.144 0.460 99 E N 0.149 120.365 120.200 0.026 0.000 2.077 99 E HA -0.263 4.105 4.350 0.031 0.000 0.193 99 E C 3.003 179.620 176.600 0.028 0.000 0.989 99 E CA 2.824 59.240 56.400 0.027 0.000 0.800 99 E CB -0.120 29.593 29.700 0.022 0.000 0.746 99 E HN -0.586 7.684 8.360 0.015 0.099 0.452 100 R N -2.397 118.117 120.500 0.023 0.000 2.280 100 R HA -0.163 4.189 4.340 0.020 0.000 0.207 100 R C 1.426 177.739 176.300 0.021 0.000 1.043 100 R CA 1.984 58.096 56.100 0.020 0.000 1.006 100 R CB -0.009 30.301 30.300 0.017 0.000 0.885 100 R HN -0.463 7.819 8.270 0.020 0.000 0.467 101 R N -4.018 116.500 120.500 0.030 0.000 2.373 101 R HA 0.161 4.520 4.340 0.030 0.000 0.221 101 R C 0.088 176.428 176.300 0.066 0.000 0.893 101 R CA -1.010 55.114 56.100 0.041 0.000 1.049 101 R CB -0.105 30.212 30.300 0.029 0.000 1.119 101 R HN -0.628 7.489 8.270 0.035 0.174 0.535 102 G N 0.224 109.062 108.800 0.065 0.000 2.198 102 G HA2 -0.449 3.537 3.960 0.043 0.000 0.257 102 G HA3 -0.449 3.536 3.960 0.041 0.000 0.257 102 G C -0.743 174.205 174.900 0.080 0.000 1.042 102 G CA 0.617 45.750 45.100 0.056 0.000 0.791 102 G HN -0.432 7.745 8.290 0.053 0.144 0.502 103 H N 0.000 119.067 119.070 -0.005 0.000 2.539 103 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 103 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 103 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 103 H HN 0.000 8.382 8.280 0.169 0.000 0.496