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 2npb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MALAVRVVYS GACGYKPKYL QLKEKLEHEF PGCLDICGEG TPQVTGFFEV DATA SEQUENCE TVAGKLVHSK KRGDGYVDTE SKFRKLVTAI KAALAQCQ 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 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 A N -0.140 122.682 122.820 0.003 0.000 2.325 2 A HA 0.173 4.660 4.320 0.006 -0.164 0.260 2 A C -1.279 176.304 177.584 -0.001 0.000 1.133 2 A CA -0.164 51.876 52.037 0.006 0.000 0.801 2 A CB 0.660 19.669 19.000 0.015 0.000 1.092 2 A HN -0.009 8.144 8.150 0.005 0.000 0.504 3 L N -0.739 120.484 121.223 0.001 0.000 2.410 3 L HA 0.256 4.593 4.340 -0.005 0.000 0.270 3 L C -1.822 175.055 176.870 0.012 0.000 0.983 3 L CA -0.185 54.652 54.840 -0.004 0.000 0.822 3 L CB 4.260 46.302 42.059 -0.029 0.000 1.285 3 L HN -0.253 7.983 8.230 0.009 0.000 0.409 4 A N 5.740 128.568 122.820 0.014 0.000 2.276 4 A HA 0.237 4.709 4.320 0.032 -0.133 0.300 4 A C -1.492 176.108 177.584 0.027 0.000 1.235 4 A CA -1.198 50.853 52.037 0.024 0.000 0.867 4 A CB 0.286 19.300 19.000 0.023 0.000 1.137 4 A HN 0.404 8.559 8.150 0.008 0.000 0.527 5 V N 4.655 124.593 119.914 0.039 0.000 2.667 5 V HA 0.873 5.175 4.120 0.034 -0.161 0.308 5 V C -0.481 175.641 176.094 0.047 0.000 1.048 5 V CA -1.533 60.793 62.300 0.043 0.000 0.928 5 V CB 2.671 34.529 31.823 0.058 0.000 1.004 5 V HN 0.378 8.484 8.190 0.047 0.112 0.444 6 R N 2.570 123.092 120.500 0.037 0.000 2.808 6 R HA 0.854 5.463 4.340 0.055 -0.237 0.272 6 R C -1.727 174.561 176.300 -0.020 0.000 0.995 6 R CA -2.939 53.181 56.100 0.033 0.000 0.917 6 R CB 4.534 34.858 30.300 0.040 0.000 1.217 6 R HN 1.013 9.303 8.270 0.033 0.000 0.471 7 V N 2.536 122.418 119.914 -0.053 0.000 2.462 7 V HA 0.443 4.593 4.120 -0.279 -0.198 0.288 7 V C -1.006 175.015 176.094 -0.123 0.000 1.020 7 V CA -1.290 60.850 62.300 -0.267 0.000 0.857 7 V CB 1.606 32.977 31.823 -0.753 0.000 1.013 7 V HN 0.067 8.282 8.190 0.042 0.000 0.431 8 V N 8.925 128.785 119.914 -0.090 0.000 2.488 8 V HA 0.087 4.236 4.120 0.048 0.000 0.277 8 V C -1.632 174.211 176.094 -0.419 0.000 1.046 8 V CA -0.407 61.879 62.300 -0.024 0.000 0.986 8 V CB -0.964 30.997 31.823 0.230 0.000 0.989 8 V HN 0.323 8.462 8.190 -0.085 0.000 0.475 9 Y N 7.857 127.743 120.300 -0.690 0.000 2.597 9 Y HA 0.090 3.657 4.550 -1.639 0.000 0.340 9 Y C -2.468 173.046 175.900 -0.643 0.000 1.097 9 Y CA -1.520 56.010 58.100 -0.951 0.000 1.037 9 Y CB 4.691 43.019 38.460 -0.219 0.000 1.305 9 Y HN 0.232 8.450 8.280 -0.104 0.000 0.463 10 S N 1.411 116.413 115.700 -1.163 0.000 2.404 10 S HA 0.241 4.631 4.470 -0.133 0.000 0.309 10 S C 1.139 175.302 174.600 -0.729 0.000 1.076 10 S CA -1.258 56.627 58.200 -0.525 0.000 1.095 10 S CB 0.908 64.025 63.200 -0.138 0.000 0.972 10 S HN 0.327 7.558 8.310 -1.797 0.000 0.484 11 G N 4.555 113.148 108.800 -0.345 0.000 3.084 11 G HA2 -0.115 3.746 3.960 -0.164 0.000 0.254 11 G HA3 -0.115 3.613 3.960 -0.386 0.000 0.254 11 G C -0.651 174.184 174.900 -0.109 0.000 0.834 11 G CA -0.508 44.431 45.100 -0.269 0.000 1.999 11 G HN 0.780 8.922 8.290 -0.247 0.000 0.611 12 A N 2.803 125.590 122.820 -0.055 0.000 3.004 12 A HA -0.017 4.306 4.320 0.005 0.000 0.252 12 A C -0.407 177.243 177.584 0.109 0.000 1.802 12 A CA -0.957 51.094 52.037 0.023 0.000 1.424 12 A CB -2.058 16.949 19.000 0.012 0.000 1.005 12 A HN 0.095 8.060 8.150 -0.169 0.083 0.631 13 C N -0.986 118.386 119.300 0.119 0.000 0.168 13 C HA -0.500 4.068 4.460 0.180 0.000 0.017 13 C C 1.833 176.986 174.990 0.272 0.000 0.171 13 C CA 0.995 60.115 59.018 0.171 0.000 0.499 13 C CB 0.725 28.530 27.740 0.110 0.000 3.212 13 C HN 0.077 8.260 8.230 0.071 0.089 1.118 14 G N -1.014 107.920 108.800 0.223 0.000 2.230 14 G HA2 -0.333 3.688 3.960 0.101 0.000 0.270 14 G HA3 -0.333 3.708 3.960 0.135 0.000 0.270 14 G C -0.360 174.662 174.900 0.202 0.000 0.987 14 G CA 1.633 46.834 45.100 0.168 0.000 0.664 14 G HN 0.460 8.849 8.290 0.165 0.000 0.539 15 Y N -1.380 118.990 120.300 0.117 0.000 2.242 15 Y HA -0.408 4.212 4.550 0.116 0.000 0.291 15 Y C 0.992 176.945 175.900 0.088 0.000 1.137 15 Y CA 1.458 59.642 58.100 0.140 0.000 1.181 15 Y CB -0.996 37.622 38.460 0.263 0.000 0.989 15 Y HN -0.348 8.212 8.280 0.663 0.119 0.527 16 K N 0.273 120.345 120.400 -0.546 0.000 2.000 16 K HA -0.180 3.767 4.320 -0.621 0.000 0.218 16 K C 0.053 176.555 176.600 -0.163 0.000 1.053 16 K CA 4.489 60.484 56.287 -0.487 0.000 0.946 16 K CB -2.866 29.346 32.500 -0.481 0.000 0.723 16 K HN 0.535 8.334 8.250 -0.752 0.000 0.446 17 P HA -0.103 4.277 4.420 -0.067 0.000 0.217 17 P C 1.299 178.575 177.300 -0.040 0.000 1.150 17 P CA 2.514 65.576 63.100 -0.064 0.000 0.832 17 P CB -0.442 31.220 31.700 -0.063 0.000 0.787 18 K N -1.054 119.331 120.400 -0.025 0.000 2.063 18 K HA -0.358 3.886 4.320 -0.127 0.000 0.208 18 K C 2.544 179.149 176.600 0.008 0.000 1.048 18 K CA 3.133 59.383 56.287 -0.062 0.000 0.928 18 K CB -0.173 32.271 32.500 -0.093 0.000 0.713 18 K HN -0.872 7.370 8.250 -0.013 0.000 0.442 19 Y N -1.560 118.706 120.300 -0.057 0.000 2.060 19 Y HA -0.352 4.263 4.550 0.108 0.000 0.276 19 Y C 2.383 178.270 175.900 -0.021 0.000 1.127 19 Y CA 3.732 61.829 58.100 -0.005 0.000 1.104 19 Y CB 0.186 38.606 38.460 -0.066 0.000 0.983 19 Y HN -0.117 8.324 8.280 0.267 0.000 0.483 20 L N -1.222 120.073 121.223 0.119 0.000 2.081 20 L HA -0.339 4.038 4.340 0.063 0.000 0.212 20 L C 2.717 179.581 176.870 -0.009 0.000 1.080 20 L CA 3.310 58.172 54.840 0.037 0.000 0.754 20 L CB -0.540 41.509 42.059 -0.018 0.000 0.893 20 L HN 0.270 8.563 8.230 0.104 0.000 0.433 21 Q N -1.968 117.802 119.800 -0.050 0.000 2.364 21 Q HA -0.276 3.997 4.340 -0.112 0.000 0.207 21 Q C 2.364 178.268 176.000 -0.159 0.000 0.970 21 Q CA 2.611 58.346 55.803 -0.115 0.000 0.888 21 Q CB -0.023 28.631 28.738 -0.141 0.000 0.951 21 Q HN -0.143 8.088 8.270 -0.040 0.015 0.469 22 L N -1.231 119.940 121.223 -0.087 0.000 2.145 22 L HA -0.059 4.178 4.340 -0.170 0.000 0.201 22 L C 1.276 178.199 176.870 0.088 0.000 1.075 22 L CA 2.086 56.910 54.840 -0.028 0.000 0.773 22 L CB 0.045 42.147 42.059 0.071 0.000 0.936 22 L HN -0.186 7.893 8.230 -0.030 0.133 0.451 23 K N -0.253 120.204 120.400 0.096 0.000 2.001 23 K HA -0.364 4.043 4.320 0.146 0.000 0.208 23 K C 2.117 178.778 176.600 0.102 0.000 1.048 23 K CA 3.985 60.346 56.287 0.123 0.000 0.932 23 K CB -0.100 32.487 32.500 0.146 0.000 0.715 23 K HN 0.227 8.352 8.250 0.083 0.174 0.437 24 E N -4.188 116.047 120.200 0.059 0.000 2.515 24 E HA -0.135 4.248 4.350 0.055 0.000 0.201 24 E C 1.064 177.687 176.600 0.038 0.000 1.071 24 E CA 1.583 58.005 56.400 0.036 0.000 0.880 24 E CB -0.667 29.029 29.700 -0.008 0.000 0.828 24 E HN -0.190 8.078 8.360 0.043 0.117 0.540 25 K N -0.951 119.488 120.400 0.066 0.000 2.063 25 K HA -0.154 4.253 4.320 0.144 0.000 0.204 25 K C 1.286 178.013 176.600 0.211 0.000 1.039 25 K CA 2.559 58.938 56.287 0.153 0.000 0.957 25 K CB 0.444 33.036 32.500 0.153 0.000 0.764 25 K HN -0.596 7.490 8.250 0.069 0.205 0.447 26 L N 0.682 122.039 121.223 0.223 0.000 2.079 26 L HA -0.267 4.327 4.340 0.199 -0.135 0.210 26 L C 2.521 179.495 176.870 0.173 0.000 1.081 26 L CA 3.349 58.328 54.840 0.231 0.000 0.752 26 L CB 0.052 42.281 42.059 0.283 0.000 0.896 26 L HN -0.071 8.299 8.230 0.234 0.000 0.433 27 E N -2.759 117.527 120.200 0.143 0.000 2.152 27 E HA -0.385 4.042 4.350 0.128 0.000 0.192 27 E C 1.570 178.208 176.600 0.063 0.000 0.983 27 E CA 2.714 59.179 56.400 0.108 0.000 0.818 27 E CB 0.013 29.772 29.700 0.098 0.000 0.758 27 E HN -0.271 8.178 8.360 0.148 0.000 0.467 28 H N -0.202 118.843 119.070 -0.040 0.000 2.353 28 H HA -0.186 4.339 4.556 -0.053 0.000 0.300 28 H C 1.724 176.947 175.328 -0.174 0.000 1.090 28 H CA 2.942 58.943 56.048 -0.078 0.000 1.327 28 H CB 0.282 30.008 29.762 -0.060 0.000 1.383 28 H HN -0.511 7.765 8.280 0.176 0.110 0.508 29 E N -1.321 118.557 120.200 -0.537 0.000 2.072 29 E HA -0.220 3.569 4.350 -0.935 0.000 0.191 29 E C 0.209 176.204 176.600 -1.009 0.000 0.985 29 E CA 2.812 58.607 56.400 -1.008 0.000 0.801 29 E CB 0.725 29.568 29.700 -1.429 0.000 0.750 29 E HN 0.089 8.311 8.360 -0.230 0.000 0.452 30 F N -4.977 114.944 119.950 -0.049 0.000 2.619 30 F HA 0.445 4.946 4.527 -0.043 0.000 0.382 30 F C -2.847 172.945 175.800 -0.013 0.000 1.466 30 F CA -3.327 54.655 58.000 -0.030 0.000 1.137 30 F CB -0.325 38.666 39.000 -0.015 0.000 1.205 30 F HN -0.568 7.525 8.300 -0.345 0.000 0.525 31 P HA -0.009 4.509 4.420 0.069 -0.056 0.268 31 P C 1.400 178.738 177.300 0.063 0.000 1.204 31 P CA 0.288 63.422 63.100 0.056 0.000 0.768 31 P CB 0.267 31.978 31.700 0.019 0.000 0.842 32 G N 3.246 112.082 108.800 0.059 0.000 2.451 32 G HA2 -0.456 3.529 3.960 0.042 0.000 0.253 32 G HA3 -0.456 3.526 3.960 0.037 0.000 0.253 32 G C 0.474 175.403 174.900 0.047 0.000 1.033 32 G CA 1.462 46.589 45.100 0.046 0.000 0.633 32 G HN 0.828 9.154 8.290 0.061 0.000 0.537 33 C N 1.177 120.515 119.300 0.062 0.000 2.437 33 C HA -0.080 4.400 4.460 0.033 0.000 0.283 33 C C -0.951 174.067 174.990 0.048 0.000 1.424 33 C CA 1.793 60.842 59.018 0.052 0.000 1.782 33 C CB 0.753 28.534 27.740 0.068 0.000 1.833 33 C HN -0.272 7.865 8.230 0.078 0.140 0.532 34 L N -3.981 117.286 121.223 0.074 0.000 2.415 34 L HA 0.325 4.842 4.340 0.043 -0.151 0.256 34 L C -2.722 174.192 176.870 0.074 0.000 1.010 34 L CA -1.072 53.812 54.840 0.073 0.000 0.826 34 L CB 4.788 46.921 42.059 0.123 0.000 1.405 34 L HN -0.774 7.445 8.230 0.088 0.063 0.410 35 D N -1.070 119.368 120.400 0.065 0.000 2.527 35 D HA 0.403 5.082 4.640 0.065 0.000 0.233 35 D C -1.360 174.984 176.300 0.073 0.000 1.063 35 D CA -1.678 52.359 54.000 0.063 0.000 0.880 35 D CB 3.859 44.686 40.800 0.045 0.000 1.457 35 D HN 0.624 9.027 8.370 0.054 0.000 0.475 36 I N 2.322 122.940 120.570 0.079 0.000 2.569 36 I HA 0.384 4.708 4.170 0.078 -0.108 0.290 36 I C -1.410 174.758 176.117 0.085 0.000 1.088 36 I CA -0.594 60.758 61.300 0.087 0.000 1.047 36 I CB 3.154 41.220 38.000 0.110 0.000 1.237 36 I HN -0.160 8.093 8.210 0.072 0.000 0.421 37 C N 5.377 124.729 119.300 0.087 0.000 3.235 37 C HA 0.284 4.794 4.460 0.084 0.000 0.351 37 C C -1.779 173.296 174.990 0.143 0.000 1.520 37 C CA -1.385 57.686 59.018 0.090 0.000 1.474 37 C CB 4.398 32.172 27.740 0.057 0.000 2.019 37 C HN 0.890 9.057 8.230 0.080 0.110 0.446 38 G N -0.229 108.647 108.800 0.127 0.000 2.753 38 G HA2 0.310 4.536 3.960 0.210 0.000 0.297 38 G HA3 0.310 4.450 3.960 0.300 0.000 0.297 38 G C -1.569 173.392 174.900 0.101 0.000 1.430 38 G CA 0.560 45.777 45.100 0.194 0.000 1.040 38 G HN -0.159 8.171 8.290 0.066 0.000 0.530 39 E N 3.182 123.452 120.200 0.116 0.000 4.017 39 E HA 0.169 4.558 4.350 0.065 0.000 0.205 39 E C 0.214 176.874 176.600 0.099 0.000 1.054 39 E CA -0.776 55.675 56.400 0.085 0.000 1.398 39 E CB 1.482 31.228 29.700 0.078 0.000 1.164 39 E HN -0.194 8.249 8.360 0.138 0.000 0.445 40 G N 1.092 109.948 108.800 0.093 0.000 2.734 40 G HA2 -0.106 4.034 3.960 0.096 0.000 0.287 40 G HA3 -0.106 3.903 3.960 0.057 -0.015 0.287 40 G C -0.129 174.824 174.900 0.089 0.000 0.728 40 G CA -0.091 45.060 45.100 0.085 0.000 1.999 40 G HN 0.079 8.422 8.290 0.088 0.000 0.535 41 T N 5.779 120.430 114.554 0.162 0.000 2.946 41 T HA -0.030 4.368 4.350 0.079 0.000 0.311 41 T C -0.662 174.117 174.700 0.132 0.000 1.063 41 T CA -1.851 60.329 62.100 0.134 0.000 1.139 41 T CB 0.996 69.942 68.868 0.130 0.000 0.994 41 T HN -0.558 7.762 8.240 0.199 0.040 0.547 42 P HA 0.065 4.512 4.420 0.044 0.000 0.297 42 P C 0.659 177.969 177.300 0.017 0.000 1.303 42 P CA -0.103 63.018 63.100 0.035 0.000 0.753 42 P CB 0.908 32.614 31.700 0.009 0.000 1.281 43 Q N -4.306 115.490 119.800 -0.007 0.000 2.384 43 Q HA -0.329 3.994 4.340 -0.029 0.000 0.179 43 Q C -0.835 175.122 176.000 -0.073 0.000 2.853 43 Q CA 1.637 57.420 55.803 -0.034 0.000 0.358 43 Q CB -0.553 28.164 28.738 -0.035 0.000 0.345 43 Q HN 0.388 8.656 8.270 -0.003 0.000 0.478 44 V N 0.436 120.277 119.914 -0.122 0.000 2.843 44 V HA -0.103 3.838 4.120 -0.299 0.000 0.305 44 V C -1.106 174.901 176.094 -0.144 0.000 1.065 44 V CA 0.998 63.114 62.300 -0.307 0.000 1.116 44 V CB 0.569 31.967 31.823 -0.709 0.000 0.968 44 V HN -0.364 7.684 8.190 -0.077 0.096 0.487 45 T N 2.265 116.723 114.554 -0.160 0.000 2.816 45 T HA 0.143 4.606 4.350 0.188 0.000 0.299 45 T C -0.318 174.476 174.700 0.155 0.000 1.230 45 T CA -1.362 60.781 62.100 0.072 0.000 1.007 45 T CB 2.325 71.198 68.868 0.010 0.000 1.289 45 T HN 0.028 8.078 8.240 -0.317 0.000 0.508 46 G N 2.797 111.703 108.800 0.178 0.000 2.225 46 G HA2 -0.305 3.736 3.960 0.136 0.000 0.267 46 G HA3 -0.305 3.713 3.960 0.096 0.000 0.267 46 G C -1.247 173.802 174.900 0.247 0.000 1.024 46 G CA 0.952 46.146 45.100 0.157 0.000 0.784 46 G HN 0.270 8.628 8.290 0.114 0.000 0.507 47 F N -3.890 116.074 119.950 0.022 0.000 2.740 47 F HA 0.420 4.965 4.527 0.031 0.000 0.357 47 F C -2.585 173.435 175.800 0.367 0.000 1.141 47 F CA -2.909 55.144 58.000 0.088 0.000 1.044 47 F CB 2.845 41.866 39.000 0.036 0.000 1.430 47 F HN -1.089 7.506 8.300 0.536 0.027 0.518 48 F N 0.040 120.045 119.950 0.092 0.000 3.721 48 F HA 0.139 4.824 4.527 0.033 -0.138 0.452 48 F C -2.175 173.649 175.800 0.039 0.000 0.872 48 F CA 0.295 58.342 58.000 0.079 0.000 1.572 48 F CB 1.474 40.625 39.000 0.251 0.000 2.759 48 F HN 0.123 8.661 8.300 0.397 0.000 0.776 49 E N 5.422 125.655 120.200 0.054 0.000 2.081 49 E HA 0.434 4.984 4.350 0.134 -0.120 0.276 49 E C -1.407 175.215 176.600 0.037 0.000 0.950 49 E CA -2.084 54.387 56.400 0.119 0.000 0.776 49 E CB 0.997 30.839 29.700 0.237 0.000 1.094 49 E HN 0.361 8.691 8.360 -0.051 0.000 0.402 50 V N 7.670 127.644 119.914 0.101 0.000 2.398 50 V HA 0.611 4.908 4.120 -0.017 -0.187 0.286 50 V C -0.485 175.659 176.094 0.084 0.000 1.026 50 V CA -1.215 61.133 62.300 0.079 0.000 0.868 50 V CB 1.084 33.020 31.823 0.188 0.000 0.982 50 V HN 0.633 8.813 8.190 0.167 0.110 0.443 51 T N 9.015 123.599 114.554 0.050 0.000 2.900 51 T HA 0.648 5.213 4.350 0.051 -0.184 0.295 51 T C -2.333 172.388 174.700 0.035 0.000 1.044 51 T CA -0.902 61.225 62.100 0.045 0.000 0.995 51 T CB 3.166 72.059 68.868 0.042 0.000 1.072 51 T HN 0.779 9.036 8.240 0.027 0.000 0.473 52 V N 3.862 123.792 119.914 0.026 0.000 2.588 52 V HA 0.428 4.725 4.120 0.019 -0.166 0.304 52 V C -1.046 175.052 176.094 0.008 0.000 1.042 52 V CA -2.514 59.795 62.300 0.014 0.000 0.877 52 V CB 3.194 35.017 31.823 0.000 0.000 0.996 52 V HN 0.606 8.709 8.190 0.027 0.102 0.425 53 A N 9.535 132.359 122.820 0.007 0.000 2.715 53 A HA -0.352 3.972 4.320 0.008 0.000 0.301 53 A C -0.000 177.589 177.584 0.008 0.000 1.515 53 A CA 1.447 53.487 52.037 0.005 0.000 0.816 53 A CB -1.884 17.113 19.000 -0.005 0.000 1.004 53 A HN 1.167 9.323 8.150 0.010 0.000 0.483 54 G N -5.695 103.114 108.800 0.015 0.000 2.198 54 G HA2 -0.425 3.549 3.960 0.023 0.000 0.257 54 G HA3 -0.425 3.544 3.960 0.015 0.000 0.257 54 G C -1.040 173.870 174.900 0.018 0.000 1.042 54 G CA 0.221 45.332 45.100 0.018 0.000 0.791 54 G HN 0.531 8.809 8.290 0.018 0.022 0.502 55 K N -0.628 119.783 120.400 0.019 0.000 2.579 55 K HA 0.284 4.616 4.320 0.019 0.000 0.250 55 K C -1.199 175.419 176.600 0.030 0.000 0.952 55 K CA -2.221 54.078 56.287 0.019 0.000 0.857 55 K CB 1.525 34.031 32.500 0.009 0.000 1.123 55 K HN -0.304 7.855 8.250 0.019 0.103 0.433 56 L N 6.393 127.639 121.223 0.038 0.000 2.490 56 L HA -0.001 4.564 4.340 0.065 -0.185 0.274 56 L C 0.040 176.947 176.870 0.063 0.000 1.201 56 L CA 1.362 56.236 54.840 0.057 0.000 0.869 56 L CB 0.502 42.594 42.059 0.056 0.000 1.123 56 L HN 0.669 8.918 8.230 0.033 0.000 0.484 57 V N 5.475 125.444 119.914 0.091 0.000 3.539 57 V HA 0.103 4.265 4.120 0.070 0.000 0.262 57 V C -0.693 175.511 176.094 0.184 0.000 1.381 57 V CA 0.134 62.492 62.300 0.098 0.000 1.060 57 V CB 1.815 33.678 31.823 0.066 0.000 0.842 57 V HN 1.092 9.242 8.190 0.107 0.104 0.445 58 H N 0.210 119.324 119.070 0.073 0.000 3.012 58 H HA 0.369 4.971 4.556 0.077 0.000 0.367 58 H C -1.986 173.404 175.328 0.103 0.000 1.211 58 H CA -0.562 55.543 56.048 0.096 0.000 1.139 58 H CB 3.989 33.840 29.762 0.148 0.000 1.838 58 H HN -0.662 7.753 8.280 0.226 0.000 0.550 59 S N 4.103 119.722 115.700 -0.136 0.000 2.461 59 S HA 0.234 4.807 4.470 -0.022 -0.117 0.216 59 S C -0.088 174.373 174.600 -0.230 0.000 1.201 59 S CA -1.389 56.745 58.200 -0.110 0.000 1.171 59 S CB -0.192 62.996 63.200 -0.020 0.000 1.169 59 S HN 0.428 8.579 8.310 -0.265 0.000 0.456 60 K N 9.164 129.421 120.400 -0.238 0.000 2.152 60 K HA -0.233 3.974 4.320 -0.388 -0.119 0.206 60 K C 1.255 177.793 176.600 -0.104 0.000 1.048 60 K CA 1.995 58.133 56.287 -0.248 0.000 0.933 60 K CB -0.104 32.279 32.500 -0.195 0.000 0.721 60 K HN -0.174 8.086 8.250 -0.119 -0.082 0.447 61 K N -2.254 118.145 120.400 -0.002 0.000 2.103 61 K HA -0.167 4.155 4.320 0.003 0.000 0.204 61 K C 1.839 178.423 176.600 -0.026 0.000 1.052 61 K CA 1.939 58.229 56.287 0.005 0.000 0.945 61 K CB -0.019 32.498 32.500 0.029 0.000 0.722 61 K HN -0.391 8.390 8.250 0.045 -0.504 0.443 62 R N -1.189 119.292 120.500 -0.031 0.000 2.307 62 R HA -0.062 4.264 4.340 -0.022 0.000 0.199 62 R C 0.139 176.418 176.300 -0.036 0.000 1.000 62 R CA 0.708 56.791 56.100 -0.028 0.000 1.023 62 R CB -0.056 30.235 30.300 -0.015 0.000 0.908 62 R HN -0.308 7.944 8.270 -0.030 0.000 0.473 63 G N -1.901 106.862 108.800 -0.061 0.000 2.140 63 G HA2 -0.372 3.538 3.960 -0.084 0.000 0.211 63 G HA3 -0.372 3.563 3.960 -0.041 0.000 0.211 63 G C -0.374 174.487 174.900 -0.064 0.000 1.013 63 G CA -0.101 44.961 45.100 -0.064 0.000 0.705 63 G HN -0.498 7.573 8.290 -0.078 0.172 0.508 64 D N 0.566 120.907 120.400 -0.098 0.000 2.347 64 D HA -0.031 4.616 4.640 0.012 0.000 0.215 64 D C -0.074 176.198 176.300 -0.047 0.000 0.976 64 D CA 0.839 54.805 54.000 -0.058 0.000 0.884 64 D CB 0.451 41.213 40.800 -0.062 0.000 0.915 64 D HN 0.177 8.467 8.370 -0.133 0.000 0.526 65 G N -3.871 104.823 108.800 -0.175 0.000 2.725 65 G HA2 -0.404 3.393 3.960 -0.271 0.000 0.220 65 G HA3 -0.404 3.724 3.960 -0.024 -0.183 0.220 65 G C -0.993 173.707 174.900 -0.333 0.000 1.357 65 G CA -0.838 44.148 45.100 -0.190 0.000 0.866 65 G HN -0.751 7.364 8.290 -0.255 0.022 0.548 66 Y N -1.262 119.040 120.300 0.003 0.000 2.370 66 Y HA 0.019 4.635 4.550 0.110 0.000 0.377 66 Y C 0.796 176.838 175.900 0.237 0.000 1.371 66 Y CA -0.066 58.056 58.100 0.038 0.000 1.756 66 Y CB 1.060 39.351 38.460 -0.282 0.000 1.693 66 Y HN -0.533 8.096 8.280 -0.006 -0.352 0.595 67 V N -4.753 115.302 119.914 0.236 0.000 2.157 67 V HA -0.173 3.995 4.120 0.082 0.000 0.241 67 V C -1.198 174.941 176.094 0.076 0.000 1.349 67 V CA -0.204 62.155 62.300 0.098 0.000 1.319 67 V CB -2.471 29.412 31.823 0.099 0.000 1.421 67 V HN 0.387 8.661 8.190 0.140 0.000 0.501 68 D N 6.145 126.608 120.400 0.106 0.000 2.363 68 D HA 0.035 4.714 4.640 0.064 0.000 0.220 68 D C -0.255 176.076 176.300 0.053 0.000 0.994 68 D CA 1.924 55.971 54.000 0.079 0.000 0.890 68 D CB 0.564 41.422 40.800 0.097 0.000 0.906 68 D HN 0.239 8.630 8.370 0.146 0.067 0.530 69 T N -2.207 112.385 114.554 0.062 0.000 2.821 69 T HA 0.091 4.466 4.350 0.041 0.000 0.306 69 T C 0.070 174.824 174.700 0.089 0.000 1.313 69 T CA -1.510 60.624 62.100 0.057 0.000 1.012 69 T CB 3.108 72.007 68.868 0.051 0.000 1.298 69 T HN -1.132 7.091 8.240 0.078 0.064 0.502 70 E N 2.850 123.101 120.200 0.085 0.000 2.048 70 E HA -0.386 4.074 4.350 0.183 0.000 0.202 70 E C 1.844 178.512 176.600 0.114 0.000 1.021 70 E CA 4.324 60.796 56.400 0.121 0.000 0.825 70 E CB -0.243 29.504 29.700 0.079 0.000 0.756 70 E HN 0.602 8.997 8.360 0.058 0.000 0.454 71 S N -3.269 112.471 115.700 0.067 0.000 2.419 71 S HA -0.331 4.156 4.470 0.029 0.000 0.235 71 S C 1.745 176.365 174.600 0.033 0.000 1.019 71 S CA 3.069 61.293 58.200 0.040 0.000 0.982 71 S CB -0.496 62.723 63.200 0.031 0.000 0.789 71 S HN 0.253 8.599 8.310 0.060 0.000 0.490 72 K N 1.082 121.515 120.400 0.055 0.000 2.098 72 K HA -0.219 4.108 4.320 0.012 0.000 0.203 72 K C 2.200 178.822 176.600 0.037 0.000 1.051 72 K CA 2.535 58.844 56.287 0.037 0.000 0.957 72 K CB 0.024 32.556 32.500 0.054 0.000 0.738 72 K HN -0.673 7.445 8.250 0.075 0.177 0.447 73 F N 1.128 121.050 119.950 -0.047 0.000 2.134 73 F HA -0.348 4.138 4.527 -0.068 0.000 0.299 73 F C 1.523 177.315 175.800 -0.013 0.000 1.097 73 F CA 2.300 60.276 58.000 -0.040 0.000 1.264 73 F CB 0.173 39.160 39.000 -0.021 0.000 1.001 73 F HN 0.084 8.517 8.300 0.221 0.000 0.479 74 R N -1.397 118.987 120.500 -0.193 0.000 2.193 74 R HA -0.462 3.654 4.340 -0.372 0.000 0.229 74 R C 1.784 177.978 176.300 -0.176 0.000 1.110 74 R CA 3.470 59.436 56.100 -0.224 0.000 0.988 74 R CB -0.310 29.950 30.300 -0.066 0.000 0.871 74 R HN 0.594 8.770 8.270 0.023 0.107 0.458 75 K N -0.400 119.923 120.400 -0.127 0.000 2.032 75 K HA -0.308 3.970 4.320 -0.069 0.000 0.209 75 K C 2.012 178.540 176.600 -0.121 0.000 1.048 75 K CA 3.122 59.352 56.287 -0.095 0.000 0.927 75 K CB -0.637 31.824 32.500 -0.065 0.000 0.712 75 K HN -0.546 7.605 8.250 -0.101 0.038 0.441 76 L N -1.116 120.001 121.223 -0.177 0.000 2.005 76 L HA -0.255 4.031 4.340 -0.090 0.000 0.207 76 L C 1.433 178.200 176.870 -0.171 0.000 1.072 76 L CA 3.029 57.775 54.840 -0.156 0.000 0.744 76 L CB -0.082 41.900 42.059 -0.129 0.000 0.895 76 L HN -0.346 7.642 8.230 -0.221 0.109 0.433 77 V N -1.444 118.262 119.914 -0.346 0.000 2.332 77 V HA -0.619 3.526 4.120 0.040 0.000 0.248 77 V C 2.206 178.292 176.094 -0.013 0.000 1.055 77 V CA 4.678 66.872 62.300 -0.177 0.000 1.038 77 V CB -0.327 31.267 31.823 -0.381 0.000 0.651 77 V HN 0.156 7.991 8.190 -0.592 0.000 0.450 78 T N 1.351 115.857 114.554 -0.080 0.000 2.777 78 T HA -0.349 3.993 4.350 -0.015 0.000 0.266 78 T C 1.328 175.988 174.700 -0.067 0.000 1.040 78 T CA 4.925 66.996 62.100 -0.048 0.000 1.141 78 T CB -0.506 68.332 68.868 -0.051 0.000 0.868 78 T HN 0.069 8.107 8.240 -0.140 0.117 0.444 79 A N 1.315 124.087 122.820 -0.081 0.000 1.929 79 A HA -0.093 4.180 4.320 -0.078 0.000 0.216 79 A C 1.906 179.407 177.584 -0.138 0.000 1.176 79 A CA 2.941 54.925 52.037 -0.087 0.000 0.628 79 A CB -0.753 18.209 19.000 -0.062 0.000 0.816 79 A HN -0.365 7.636 8.150 -0.086 0.098 0.444 80 I N -1.744 118.722 120.570 -0.174 0.000 2.500 80 I HA -0.316 3.701 4.170 -0.254 0.000 0.252 80 I C 1.798 177.496 176.117 -0.697 0.000 1.142 80 I CA 2.284 63.391 61.300 -0.322 0.000 1.451 80 I CB -1.198 36.695 38.000 -0.179 0.000 1.093 80 I HN 0.513 8.624 8.210 -0.117 0.028 0.430 81 K N 0.939 120.974 120.400 -0.609 0.000 2.026 81 K HA -0.311 3.312 4.320 -1.162 0.000 0.208 81 K C 2.010 178.427 176.600 -0.304 0.000 1.048 81 K CA 3.478 59.434 56.287 -0.553 0.000 0.929 81 K CB -0.237 32.253 32.500 -0.016 0.000 0.713 81 K HN -0.342 7.723 8.250 -0.272 0.022 0.439 82 A N -1.440 121.265 122.820 -0.193 0.000 1.877 82 A HA -0.202 4.059 4.320 -0.097 0.000 0.216 82 A C 2.116 179.617 177.584 -0.138 0.000 1.186 82 A CA 2.845 54.806 52.037 -0.126 0.000 0.620 82 A CB -0.793 18.155 19.000 -0.086 0.000 0.822 82 A HN -0.492 7.548 8.150 -0.182 0.000 0.443 83 A N -1.990 120.731 122.820 -0.165 0.000 1.972 83 A HA -0.233 4.026 4.320 -0.101 0.000 0.219 83 A C 1.895 179.383 177.584 -0.161 0.000 1.169 83 A CA 2.758 54.709 52.037 -0.143 0.000 0.635 83 A CB -0.781 18.139 19.000 -0.134 0.000 0.810 83 A HN -0.002 8.038 8.150 -0.184 0.000 0.446 84 L N -0.257 120.815 121.223 -0.252 0.000 1.988 84 L HA -0.297 3.939 4.340 -0.174 0.000 0.207 84 L C 1.472 178.266 176.870 -0.128 0.000 1.071 84 L CA 2.927 57.632 54.840 -0.226 0.000 0.744 84 L CB -0.846 40.977 42.059 -0.394 0.000 0.893 84 L HN -0.013 7.900 8.230 -0.346 0.110 0.433 85 A N -3.362 119.387 122.820 -0.118 0.000 2.178 85 A HA -0.221 4.071 4.320 -0.048 0.000 0.218 85 A C 1.383 178.936 177.584 -0.052 0.000 1.157 85 A CA 2.298 54.296 52.037 -0.065 0.000 0.689 85 A CB -0.486 18.482 19.000 -0.053 0.000 0.787 85 A HN -0.367 7.685 8.150 -0.163 0.000 0.465 86 Q N -1.376 118.387 119.800 -0.061 0.000 2.008 86 Q HA -0.190 4.128 4.340 -0.036 0.000 0.196 86 Q C 1.357 177.334 176.000 -0.039 0.000 0.973 86 Q CA 1.896 57.672 55.803 -0.046 0.000 0.826 86 Q CB 0.141 28.850 28.738 -0.048 0.000 0.894 86 Q HN -0.472 7.560 8.270 -0.083 0.189 0.439 87 C N -0.815 118.457 119.300 -0.046 0.000 2.432 87 C HA -0.188 4.256 4.460 -0.027 0.000 0.282 87 C C 0.768 175.742 174.990 -0.026 0.000 1.388 87 C CA 1.666 60.663 59.018 -0.035 0.000 1.777 87 C CB 0.786 28.502 27.740 -0.040 0.000 1.882 87 C HN -0.456 7.737 8.230 -0.061 0.000 0.520 88 Q N 0.000 119.783 119.800 -0.029 0.000 2.315 88 Q HA 0.000 4.333 4.340 -0.012 0.000 0.214 88 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 88 Q CB 0.000 28.729 28.738 -0.016 0.000 1.108 88 Q HN 0.000 8.222 8.270 -0.041 0.023 0.481