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 2kv2_1_A DATA FIRST_RESID 1 DATA SEQUENCE QREEMVKKCL GELTEVCKSL GKVFGVHYFN IFNTVTLKKL AESLSSDPEV DATA SEQUENCE LLQIDGVTED KLEKYGAEVI SVLQKYSEWT SPAED 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 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 1 Q C 0.000 176.004 176.000 0.007 0.000 1.003 1 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 1 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 2 R N 1.672 122.179 120.500 0.011 0.000 2.091 2 R HA -0.378 3.974 4.340 0.020 0.000 0.238 2 R C 1.068 177.365 176.300 -0.007 0.000 1.136 2 R CA 3.601 59.707 56.100 0.010 0.000 0.959 2 R CB -0.336 29.972 30.300 0.012 0.000 0.856 2 R HN 0.371 8.649 8.270 0.014 0.000 0.437 3 E N -2.709 117.485 120.200 -0.010 0.000 2.118 3 E HA -0.333 4.005 4.350 -0.020 0.000 0.195 3 E C 2.592 179.174 176.600 -0.030 0.000 0.992 3 E CA 3.732 60.120 56.400 -0.019 0.000 0.804 3 E CB -1.110 28.581 29.700 -0.016 0.000 0.741 3 E HN 0.626 8.976 8.360 -0.005 0.007 0.458 4 E N -0.761 119.421 120.200 -0.030 0.000 2.051 4 E HA -0.268 4.055 4.350 -0.045 0.000 0.192 4 E C 2.330 178.893 176.600 -0.062 0.000 0.991 4 E CA 2.895 59.269 56.400 -0.043 0.000 0.799 4 E CB -0.666 29.010 29.700 -0.040 0.000 0.748 4 E HN -0.388 7.834 8.360 -0.020 0.126 0.449 5 M N -0.855 118.711 119.600 -0.056 0.000 2.117 5 M HA -0.244 4.161 4.480 -0.125 0.000 0.262 5 M C 2.365 178.599 176.300 -0.110 0.000 1.065 5 M CA 3.390 58.636 55.300 -0.090 0.000 1.114 5 M CB -0.459 32.116 32.600 -0.042 0.000 1.361 5 M HN -0.750 7.520 8.290 -0.033 0.000 0.408 6 V N 0.574 120.444 119.914 -0.072 0.000 2.307 6 V HA -0.433 3.636 4.120 -0.084 0.000 0.245 6 V C 2.092 178.141 176.094 -0.076 0.000 1.045 6 V CA 3.205 65.462 62.300 -0.071 0.000 1.024 6 V CB -1.173 30.623 31.823 -0.046 0.000 0.651 6 V HN 0.176 8.336 8.190 -0.051 0.000 0.449 7 K N -0.527 119.834 120.400 -0.065 0.000 2.032 7 K HA -0.392 3.894 4.320 -0.057 0.000 0.209 7 K C 2.483 179.037 176.600 -0.076 0.000 1.048 7 K CA 3.848 60.097 56.287 -0.062 0.000 0.927 7 K CB -0.438 32.031 32.500 -0.052 0.000 0.712 7 K HN 0.180 8.285 8.250 -0.057 0.110 0.441 8 K N -0.625 119.721 120.400 -0.091 0.000 2.026 8 K HA -0.247 4.021 4.320 -0.088 0.000 0.208 8 K C 2.173 178.701 176.600 -0.119 0.000 1.048 8 K CA 2.877 59.101 56.287 -0.104 0.000 0.929 8 K CB -0.182 32.243 32.500 -0.124 0.000 0.713 8 K HN -0.238 7.958 8.250 -0.091 0.000 0.439 9 C N 0.100 119.314 119.300 -0.143 0.000 2.413 9 C HA -0.303 4.056 4.460 -0.169 0.000 0.277 9 C C 2.194 177.116 174.990 -0.114 0.000 1.228 9 C CA 3.236 62.164 59.018 -0.151 0.000 1.731 9 C CB -1.218 26.422 27.740 -0.167 0.000 2.042 9 C HN -0.210 7.932 8.230 -0.147 0.000 0.468 10 L N -1.612 119.552 121.223 -0.098 0.000 2.017 10 L HA -0.449 3.836 4.340 -0.093 0.000 0.208 10 L C 2.385 179.210 176.870 -0.075 0.000 1.073 10 L CA 3.022 57.811 54.840 -0.084 0.000 0.745 10 L CB -0.636 41.381 42.059 -0.070 0.000 0.894 10 L HN 0.094 8.267 8.230 -0.096 0.000 0.432 11 G N -2.053 106.704 108.800 -0.072 0.000 2.440 11 G HA2 -0.418 3.506 3.960 -0.060 0.000 0.218 11 G HA3 -0.418 3.505 3.960 -0.062 0.000 0.218 11 G C 1.421 176.285 174.900 -0.059 0.000 1.154 11 G CA 2.137 47.199 45.100 -0.064 0.000 0.767 11 G HN 0.085 8.329 8.290 -0.076 0.000 0.552 12 E N 1.652 121.812 120.200 -0.066 0.000 2.107 12 E HA -0.158 4.166 4.350 -0.044 0.000 0.191 12 E C 2.454 179.026 176.600 -0.047 0.000 0.982 12 E CA 2.480 58.847 56.400 -0.055 0.000 0.809 12 E CB -0.136 29.525 29.700 -0.065 0.000 0.756 12 E HN -0.300 8.013 8.360 -0.078 0.000 0.459 13 L N -0.339 120.846 121.223 -0.063 0.000 2.141 13 L HA -0.237 4.075 4.340 -0.047 0.000 0.209 13 L C 2.152 178.997 176.870 -0.041 0.000 1.094 13 L CA 3.115 57.917 54.840 -0.062 0.000 0.763 13 L CB -0.306 41.689 42.059 -0.107 0.000 0.908 13 L HN 0.206 8.309 8.230 -0.076 0.081 0.437 14 T N 1.526 116.053 114.554 -0.046 0.000 2.737 14 T HA -0.312 4.018 4.350 -0.034 0.000 0.265 14 T C 1.978 176.663 174.700 -0.025 0.000 1.038 14 T CA 4.945 67.019 62.100 -0.042 0.000 1.144 14 T CB -0.280 68.549 68.868 -0.065 0.000 0.866 14 T HN 0.022 8.115 8.240 -0.056 0.113 0.434 15 E N 1.480 121.666 120.200 -0.023 0.000 2.106 15 E HA -0.349 3.996 4.350 -0.008 0.000 0.192 15 E C 2.220 178.827 176.600 0.012 0.000 0.984 15 E CA 3.030 59.425 56.400 -0.008 0.000 0.806 15 E CB -0.923 28.770 29.700 -0.012 0.000 0.750 15 E HN -0.754 7.588 8.360 -0.031 0.000 0.458 16 V N 0.759 120.681 119.914 0.013 0.000 2.295 16 V HA -0.391 3.753 4.120 0.040 0.000 0.246 16 V C 1.960 178.082 176.094 0.046 0.000 1.049 16 V CA 4.582 66.903 62.300 0.035 0.000 1.024 16 V CB -0.294 31.551 31.823 0.037 0.000 0.648 16 V HN 0.035 8.225 8.190 -0.001 0.000 0.447 17 C N -3.007 116.314 119.300 0.034 0.000 2.446 17 C HA -0.304 4.134 4.460 -0.038 0.000 0.279 17 C C 1.942 176.966 174.990 0.058 0.000 1.366 17 C CA 3.087 62.121 59.018 0.026 0.000 1.763 17 C CB -0.113 27.676 27.740 0.081 0.000 1.929 17 C HN 0.243 8.378 8.230 0.024 0.109 0.509 18 K N 1.736 122.173 120.400 0.062 0.000 2.025 18 K HA -0.303 4.094 4.320 0.127 0.000 0.207 18 K C 2.127 178.778 176.600 0.085 0.000 1.049 18 K CA 2.686 59.021 56.287 0.080 0.000 0.933 18 K CB -0.462 32.059 32.500 0.035 0.000 0.714 18 K HN -0.041 8.116 8.250 0.040 0.117 0.438 19 S N 0.033 115.773 115.700 0.067 0.000 2.355 19 S HA -0.225 4.288 4.470 0.071 0.000 0.222 19 S C 2.191 176.848 174.600 0.095 0.000 1.031 19 S CA 3.470 61.713 58.200 0.072 0.000 0.993 19 S CB -0.136 63.098 63.200 0.057 0.000 0.859 19 S HN -0.300 8.042 8.310 0.053 0.000 0.453 20 L N 0.095 121.376 121.223 0.096 0.000 2.056 20 L HA -0.239 4.185 4.340 0.141 0.000 0.207 20 L C 2.100 179.069 176.870 0.164 0.000 1.078 20 L CA 2.676 57.593 54.840 0.128 0.000 0.749 20 L CB -0.105 42.037 42.059 0.139 0.000 0.901 20 L HN -0.032 8.246 8.230 0.079 0.000 0.433 21 G N -2.583 106.287 108.800 0.117 0.000 2.421 21 G HA2 -0.328 3.765 3.960 0.222 0.000 0.217 21 G HA3 -0.328 3.778 3.960 0.133 -0.066 0.217 21 G C 0.074 175.084 174.900 0.183 0.000 1.143 21 G CA 1.779 46.977 45.100 0.163 0.000 0.784 21 G HN 0.227 8.449 8.290 0.078 0.115 0.541 22 K N 1.827 122.319 120.400 0.153 0.000 2.031 22 K HA -0.145 4.250 4.320 0.126 0.000 0.205 22 K C 2.374 179.038 176.600 0.107 0.000 1.049 22 K CA 2.793 59.155 56.287 0.125 0.000 0.939 22 K CB 0.340 32.906 32.500 0.109 0.000 0.717 22 K HN -0.289 7.940 8.250 0.139 0.104 0.438 23 V N -2.804 117.187 119.914 0.128 0.000 2.453 23 V HA -0.285 3.887 4.120 0.086 0.000 0.247 23 V C 1.708 177.903 176.094 0.169 0.000 1.048 23 V CA 2.077 64.451 62.300 0.124 0.000 1.049 23 V CB -0.733 31.163 31.823 0.123 0.000 0.672 23 V HN -0.243 8.028 8.190 0.134 0.000 0.457 24 F N 1.796 121.774 119.950 0.046 0.000 2.333 24 F HA -0.179 4.373 4.527 0.042 0.000 0.300 24 F C 0.551 176.360 175.800 0.014 0.000 1.083 24 F CA 0.722 58.748 58.000 0.043 0.000 1.395 24 F CB 0.351 39.398 39.000 0.077 0.000 1.056 24 F HN -0.239 8.260 8.300 0.332 0.000 0.529 25 G N -0.344 108.417 108.800 -0.065 0.000 2.270 25 G HA2 -0.327 3.567 3.960 -0.110 0.000 0.224 25 G HA3 -0.327 3.474 3.960 -0.265 0.000 0.224 25 G C -1.299 173.457 174.900 -0.241 0.000 1.079 25 G CA -0.224 44.763 45.100 -0.188 0.000 0.807 25 G HN -0.644 7.521 8.290 0.067 0.165 0.492 26 V N -7.051 112.791 119.914 -0.121 0.000 3.112 26 V HA 0.596 4.551 4.120 -0.276 0.000 0.310 26 V C -2.375 173.684 176.094 -0.058 0.000 1.364 26 V CA -3.177 59.040 62.300 -0.138 0.000 1.058 26 V CB 2.663 34.484 31.823 -0.003 0.000 1.079 26 V HN 0.137 8.323 8.190 -0.007 0.000 0.463 27 H N -2.136 116.935 119.070 0.001 0.000 2.567 27 H HA 0.401 4.984 4.556 0.045 0.000 0.345 27 H C 1.005 176.317 175.328 -0.027 0.000 1.169 27 H CA -1.887 54.142 56.048 -0.032 0.000 1.227 27 H CB 2.788 32.457 29.762 -0.155 0.000 1.607 27 H HN 0.091 8.354 8.280 -0.028 0.000 0.534 28 Y N 1.308 121.750 120.300 0.236 0.000 2.207 28 Y HA -0.328 4.289 4.550 0.112 0.000 0.287 28 Y C 0.203 176.247 175.900 0.239 0.000 1.156 28 Y CA 2.121 60.328 58.100 0.178 0.000 1.182 28 Y CB -0.723 37.829 38.460 0.155 0.000 0.979 28 Y HN 0.507 9.009 8.280 0.371 0.000 0.521 29 F N -1.851 117.744 119.950 -0.593 0.000 2.502 29 F HA 0.061 4.780 4.527 -0.046 -0.220 0.298 29 F C 0.826 176.552 175.800 -0.122 0.000 1.111 29 F CA 0.690 58.513 58.000 -0.295 0.000 1.445 29 F CB 0.191 38.914 39.000 -0.461 0.000 1.081 29 F HN -0.199 7.449 8.300 -1.066 0.012 0.558 30 N N -1.251 117.454 118.700 0.009 0.000 2.424 30 N HA -0.035 4.694 4.740 -0.018 0.000 0.178 30 N C 0.912 176.387 175.510 -0.057 0.000 1.060 30 N CA 1.489 54.535 53.050 -0.007 0.000 0.901 30 N CB 1.246 39.746 38.487 0.022 0.000 0.979 30 N HN -0.096 8.094 8.380 0.017 0.201 0.451 31 I N -6.446 114.065 120.570 -0.099 0.000 3.445 31 I HA 0.052 4.071 4.170 -0.251 0.000 0.288 31 I C -0.835 174.938 176.117 -0.575 0.000 1.198 31 I CA 0.639 61.753 61.300 -0.311 0.000 1.417 31 I CB 1.588 39.343 38.000 -0.408 0.000 1.205 31 I HN -0.770 7.260 8.210 -0.036 0.158 0.448 32 F N -2.252 117.653 119.950 -0.076 0.000 2.641 32 F HA 0.266 4.742 4.527 -0.085 0.000 0.308 32 F C -2.048 173.652 175.800 -0.167 0.000 1.105 32 F CA -1.249 56.699 58.000 -0.087 0.000 0.964 32 F CB 4.161 43.129 39.000 -0.055 0.000 1.294 32 F HN -0.334 7.974 8.300 0.013 0.000 0.442 33 N N 0.516 119.219 118.700 0.005 0.000 2.459 33 N HA 0.272 4.567 4.740 -0.742 0.000 0.288 33 N C 0.982 176.469 175.510 -0.039 0.000 1.186 33 N CA -1.504 51.359 53.050 -0.311 0.000 0.917 33 N CB 2.364 40.623 38.487 -0.380 0.000 1.219 33 N HN 0.166 8.638 8.380 0.154 0.000 0.525 34 T N 2.709 117.298 114.554 0.058 0.000 2.699 34 T HA -0.297 4.147 4.350 0.157 0.000 0.268 34 T C 1.949 176.680 174.700 0.052 0.000 1.036 34 T CA 3.864 66.049 62.100 0.142 0.000 1.147 34 T CB -0.170 68.833 68.868 0.225 0.000 0.862 34 T HN 0.314 8.568 8.240 0.023 0.000 0.446 35 V N -0.078 119.851 119.914 0.025 0.000 2.295 35 V HA -0.450 3.680 4.120 0.017 0.000 0.246 35 V C 1.729 177.820 176.094 -0.004 0.000 1.049 35 V CA 4.267 66.574 62.300 0.011 0.000 1.024 35 V CB -0.417 31.411 31.823 0.008 0.000 0.648 35 V HN -0.066 8.123 8.190 0.013 0.009 0.447 36 T N 1.973 116.526 114.554 -0.002 0.000 2.684 36 T HA -0.335 4.015 4.350 0.000 0.000 0.267 36 T C 2.094 176.733 174.700 -0.103 0.000 1.036 36 T CA 4.766 66.861 62.100 -0.009 0.000 1.148 36 T CB -0.614 68.317 68.868 0.106 0.000 0.863 36 T HN -0.251 7.989 8.240 -0.000 0.000 0.436 37 L N 0.021 121.174 121.223 -0.116 0.000 2.017 37 L HA -0.500 3.670 4.340 -0.283 0.000 0.208 37 L C 1.540 178.349 176.870 -0.101 0.000 1.073 37 L CA 3.922 58.664 54.840 -0.162 0.000 0.745 37 L CB -0.923 41.078 42.059 -0.098 0.000 0.894 37 L HN 0.201 8.399 8.230 -0.053 0.000 0.432 38 K N -0.491 119.878 120.400 -0.051 0.000 2.020 38 K HA -0.468 3.829 4.320 -0.037 0.000 0.212 38 K C 2.283 178.858 176.600 -0.041 0.000 1.050 38 K CA 3.672 59.938 56.287 -0.035 0.000 0.929 38 K CB -0.217 32.276 32.500 -0.011 0.000 0.714 38 K HN -0.088 8.143 8.250 -0.031 0.000 0.443 39 K N -1.166 119.211 120.400 -0.039 0.000 2.097 39 K HA -0.243 4.064 4.320 -0.023 0.000 0.205 39 K C 2.373 178.944 176.600 -0.048 0.000 1.050 39 K CA 2.519 58.787 56.287 -0.033 0.000 0.938 39 K CB -0.580 31.907 32.500 -0.021 0.000 0.718 39 K HN -0.377 7.851 8.250 -0.036 0.000 0.442 40 L N -0.683 120.490 121.223 -0.083 0.000 1.970 40 L HA -0.436 3.856 4.340 -0.081 0.000 0.212 40 L C 1.663 178.482 176.870 -0.085 0.000 1.071 40 L CA 3.932 58.709 54.840 -0.105 0.000 0.751 40 L CB -0.535 41.407 42.059 -0.194 0.000 0.889 40 L HN -0.031 8.043 8.230 -0.099 0.097 0.432 41 A N -2.626 120.139 122.820 -0.091 0.000 1.930 41 A HA -0.182 4.080 4.320 -0.096 0.000 0.217 41 A C 2.687 180.238 177.584 -0.055 0.000 1.175 41 A CA 2.487 54.475 52.037 -0.083 0.000 0.627 41 A CB -0.686 18.264 19.000 -0.085 0.000 0.815 41 A HN -0.102 7.987 8.150 -0.100 0.000 0.443 42 E N -1.237 118.938 120.200 -0.041 0.000 2.051 42 E HA -0.290 4.048 4.350 -0.021 0.000 0.192 42 E C 2.105 178.699 176.600 -0.011 0.000 0.991 42 E CA 2.324 58.711 56.400 -0.023 0.000 0.799 42 E CB 0.180 29.870 29.700 -0.017 0.000 0.748 42 E HN -0.153 8.095 8.360 -0.047 0.085 0.449 43 S N -1.303 114.390 115.700 -0.011 0.000 2.345 43 S HA -0.147 4.330 4.470 0.010 0.000 0.219 43 S C 0.258 174.870 174.600 0.020 0.000 1.031 43 S CA 2.054 60.257 58.200 0.005 0.000 0.984 43 S CB 0.900 64.102 63.200 0.002 0.000 0.874 43 S HN -0.262 8.035 8.310 -0.022 0.000 0.451 44 L N -0.529 120.698 121.223 0.006 0.000 3.639 44 L HA -0.418 3.914 4.340 -0.013 0.000 0.648 44 L C -2.301 174.628 176.870 0.099 0.000 1.130 44 L CA 0.924 55.780 54.840 0.027 0.000 1.057 44 L CB -1.876 40.200 42.059 0.028 0.000 1.428 44 L HN -0.305 7.915 8.230 -0.017 0.000 0.829 45 S N -2.987 112.761 115.700 0.080 0.000 2.543 45 S HA 0.358 4.910 4.470 0.136 0.000 0.273 45 S C -0.470 174.175 174.600 0.075 0.000 1.152 45 S CA -1.426 56.830 58.200 0.093 0.000 0.910 45 S CB 3.494 66.729 63.200 0.059 0.000 1.105 45 S HN -0.488 7.849 8.310 0.045 0.000 0.465 46 S N 1.116 116.868 115.700 0.086 0.000 2.368 46 S HA -0.221 4.290 4.470 0.067 0.000 0.225 46 S C 0.252 174.878 174.600 0.044 0.000 1.030 46 S CA 1.719 59.958 58.200 0.066 0.000 0.999 46 S CB 0.117 63.356 63.200 0.066 0.000 0.844 46 S HN 0.300 8.670 8.310 0.100 0.000 0.459 47 D N 3.055 123.477 120.400 0.037 0.000 2.536 47 D HA -0.010 4.645 4.640 0.024 0.000 0.260 47 D C -0.573 175.743 176.300 0.026 0.000 1.270 47 D CA -0.254 53.762 54.000 0.027 0.000 0.934 47 D CB 0.063 40.877 40.800 0.023 0.000 1.129 47 D HN -0.033 8.361 8.370 0.040 0.000 0.533 48 P HA -0.096 4.342 4.420 0.030 0.000 0.234 48 P C 0.685 177.999 177.300 0.023 0.000 1.167 48 P CA 1.532 64.647 63.100 0.026 0.000 0.763 48 P CB 0.439 32.153 31.700 0.023 0.000 0.835 49 E N -1.899 118.312 120.200 0.019 0.000 2.047 49 E HA -0.221 4.139 4.350 0.016 0.000 0.191 49 E C 2.223 178.834 176.600 0.018 0.000 0.987 49 E CA 3.129 59.539 56.400 0.017 0.000 0.799 49 E CB -0.842 28.866 29.700 0.014 0.000 0.752 49 E HN 0.523 8.816 8.360 0.019 0.078 0.449 50 V N -4.409 115.516 119.914 0.018 0.000 2.515 50 V HA -0.203 3.927 4.120 0.016 0.000 0.250 50 V C 2.147 178.252 176.094 0.019 0.000 1.058 50 V CA 2.743 65.053 62.300 0.017 0.000 1.064 50 V CB -0.362 31.471 31.823 0.017 0.000 0.675 50 V HN -0.815 7.387 8.190 0.019 0.000 0.461 51 L N -0.930 120.306 121.223 0.022 0.000 2.093 51 L HA -0.270 4.080 4.340 0.017 0.000 0.208 51 L C 2.281 179.173 176.870 0.037 0.000 1.085 51 L CA 2.296 57.151 54.840 0.025 0.000 0.755 51 L CB -0.962 41.114 42.059 0.028 0.000 0.904 51 L HN -0.953 7.274 8.230 0.023 0.017 0.435 52 L N -3.750 117.494 121.223 0.035 0.000 2.261 52 L HA -0.280 4.089 4.340 0.047 0.000 0.216 52 L C 0.273 177.162 176.870 0.031 0.000 1.114 52 L CA 2.176 57.038 54.840 0.036 0.000 0.777 52 L CB 0.024 42.099 42.059 0.026 0.000 0.910 52 L HN -0.319 7.928 8.230 0.030 0.000 0.440 53 Q N -3.630 116.185 119.800 0.025 0.000 2.444 53 Q HA -0.158 4.194 4.340 0.020 0.000 0.206 53 Q C 0.492 176.505 176.000 0.023 0.000 0.948 53 Q CA 0.258 56.074 55.803 0.021 0.000 0.946 53 Q CB 0.113 28.860 28.738 0.016 0.000 1.027 53 Q HN -0.686 7.439 8.270 0.024 0.158 0.513 54 I N 2.842 123.430 120.570 0.030 0.000 2.325 54 I HA -0.097 4.087 4.170 0.022 0.000 0.291 54 I C -1.172 174.972 176.117 0.044 0.000 1.019 54 I CA -0.429 60.890 61.300 0.031 0.000 1.302 54 I CB 0.542 38.558 38.000 0.027 0.000 1.401 54 I HN -0.136 7.881 8.210 0.035 0.214 0.485 55 D N 6.547 126.967 120.400 0.034 0.000 2.520 55 D HA -0.152 4.507 4.640 0.031 0.000 0.243 55 D C 0.485 176.819 176.300 0.056 0.000 1.160 55 D CA 1.253 55.273 54.000 0.034 0.000 0.877 55 D CB 0.435 41.246 40.800 0.019 0.000 1.150 55 D HN 0.236 8.621 8.370 0.025 0.000 0.494 56 G N 1.051 109.888 108.800 0.061 0.000 2.288 56 G HA2 -0.321 3.664 3.960 0.041 0.000 0.205 56 G HA3 -0.321 3.703 3.960 0.107 0.000 0.205 56 G C -2.028 172.973 174.900 0.167 0.000 1.071 56 G CA -0.325 44.828 45.100 0.088 0.000 0.788 56 G HN 0.376 8.693 8.290 0.045 0.000 0.491 57 V N -0.915 119.072 119.914 0.122 0.000 2.668 57 V HA 0.338 4.594 4.120 0.226 0.000 0.304 57 V C -1.582 174.556 176.094 0.072 0.000 1.071 57 V CA -1.328 61.062 62.300 0.150 0.000 0.894 57 V CB 2.345 34.258 31.823 0.151 0.000 1.008 57 V HN -0.622 7.615 8.190 0.078 0.000 0.425 58 T N 1.720 116.303 114.554 0.049 0.000 2.901 58 T HA 0.426 4.783 4.350 0.013 0.000 0.293 58 T C -0.072 174.621 174.700 -0.012 0.000 1.084 58 T CA -1.905 60.199 62.100 0.008 0.000 1.008 58 T CB 2.899 71.757 68.868 -0.016 0.000 1.170 58 T HN -0.381 7.899 8.240 0.067 0.000 0.509 59 E N 1.146 121.333 120.200 -0.023 0.000 2.097 59 E HA -0.403 3.932 4.350 -0.025 0.000 0.196 59 E C 1.688 178.240 176.600 -0.079 0.000 1.000 59 E CA 3.728 60.106 56.400 -0.037 0.000 0.804 59 E CB -0.001 29.681 29.700 -0.031 0.000 0.740 59 E HN 0.558 8.908 8.360 -0.017 0.000 0.454 60 D N -2.563 117.777 120.400 -0.099 0.000 2.097 60 D HA -0.231 4.313 4.640 -0.161 0.000 0.197 60 D C 2.124 178.244 176.300 -0.300 0.000 0.984 60 D CA 3.060 56.960 54.000 -0.167 0.000 0.826 60 D CB -0.246 40.474 40.800 -0.134 0.000 0.973 60 D HN 0.127 8.446 8.370 -0.073 0.006 0.460 61 K N -0.668 119.581 120.400 -0.253 0.000 2.009 61 K HA -0.281 3.594 4.320 -0.741 0.000 0.210 61 K C 2.615 179.023 176.600 -0.320 0.000 1.049 61 K CA 3.085 59.157 56.287 -0.358 0.000 0.929 61 K CB 0.104 32.566 32.500 -0.063 0.000 0.714 61 K HN -0.804 7.358 8.250 -0.146 0.000 0.440 62 L N -4.518 116.664 121.223 -0.069 0.000 2.201 62 L HA -0.231 4.258 4.340 0.126 -0.074 0.212 62 L C 1.561 178.381 176.870 -0.083 0.000 1.105 62 L CA 3.453 58.300 54.840 0.011 0.000 0.775 62 L CB -0.860 41.226 42.059 0.044 0.000 0.913 62 L HN 0.327 8.531 8.230 -0.043 0.000 0.440 63 E N -0.409 119.695 120.200 -0.161 0.000 2.152 63 E HA -0.256 4.038 4.350 -0.093 0.000 0.192 63 E C 1.603 178.073 176.600 -0.217 0.000 0.983 63 E CA 2.565 58.873 56.400 -0.153 0.000 0.818 63 E CB -0.021 29.595 29.700 -0.141 0.000 0.758 63 E HN -0.281 7.838 8.360 -0.180 0.133 0.467 64 K N -2.833 117.310 120.400 -0.428 0.000 2.078 64 K HA -0.051 4.092 4.320 -0.296 0.000 0.203 64 K C 2.262 178.675 176.600 -0.311 0.000 1.043 64 K CA 1.353 57.337 56.287 -0.505 0.000 0.960 64 K CB 0.844 32.793 32.500 -0.918 0.000 0.761 64 K HN -0.261 7.542 8.250 -0.551 0.117 0.448 65 Y N -3.940 116.362 120.300 0.005 0.000 2.314 65 Y HA 0.086 4.666 4.550 0.050 0.000 0.294 65 Y C 1.975 177.925 175.900 0.083 0.000 1.139 65 Y CA 0.457 58.605 58.100 0.079 0.000 1.162 65 Y CB 0.013 38.605 38.460 0.221 0.000 1.121 65 Y HN 0.208 7.889 8.280 -0.997 0.000 0.529 66 G N -0.216 108.708 108.800 0.207 0.000 2.545 66 G HA2 -0.549 3.499 3.960 0.148 0.000 0.222 66 G HA3 -0.549 3.481 3.960 0.100 -0.010 0.222 66 G C 0.648 175.589 174.900 0.068 0.000 1.126 66 G CA 2.325 47.503 45.100 0.129 0.000 0.754 66 G HN -0.363 8.002 8.290 0.186 0.037 0.583 67 A N 2.437 125.278 122.820 0.035 0.000 1.869 67 A HA -0.347 3.983 4.320 0.017 0.000 0.218 67 A C 2.391 179.998 177.584 0.039 0.000 1.203 67 A CA 3.156 55.206 52.037 0.022 0.000 0.638 67 A CB -0.934 18.066 19.000 -0.000 0.000 0.831 67 A HN 0.021 8.153 8.150 0.009 0.024 0.450 68 E N -1.938 118.295 120.200 0.055 0.000 2.110 68 E HA -0.292 4.083 4.350 0.042 0.000 0.193 68 E C 2.608 179.234 176.600 0.044 0.000 0.988 68 E CA 2.377 58.808 56.400 0.052 0.000 0.804 68 E CB -0.686 29.052 29.700 0.064 0.000 0.745 68 E HN -0.456 7.945 8.360 0.068 0.000 0.458 69 V N 0.246 120.189 119.914 0.049 0.000 2.343 69 V HA -0.522 3.601 4.120 0.005 0.000 0.247 69 V C 2.152 178.266 176.094 0.034 0.000 1.051 69 V CA 4.824 67.140 62.300 0.026 0.000 1.036 69 V CB -0.173 31.662 31.823 0.019 0.000 0.654 69 V HN -0.737 7.401 8.190 0.072 0.095 0.451 70 I N -1.192 119.404 120.570 0.044 0.000 2.353 70 I HA -0.559 3.646 4.170 0.058 0.000 0.248 70 I C 1.775 177.928 176.117 0.061 0.000 1.119 70 I CA 3.847 65.178 61.300 0.051 0.000 1.417 70 I CB -0.520 37.505 38.000 0.041 0.000 1.078 70 I HN 0.303 8.539 8.210 0.044 0.000 0.421 71 S N 0.346 116.076 115.700 0.051 0.000 2.359 71 S HA -0.349 4.152 4.470 0.052 0.000 0.224 71 S C 2.175 176.819 174.600 0.074 0.000 1.035 71 S CA 3.922 62.154 58.200 0.054 0.000 1.018 71 S CB 0.089 63.314 63.200 0.042 0.000 0.876 71 S HN -0.200 8.137 8.310 0.044 0.000 0.448 72 V N 2.215 122.168 119.914 0.066 0.000 2.358 72 V HA -0.347 3.822 4.120 0.081 0.000 0.246 72 V C 0.681 176.878 176.094 0.172 0.000 1.047 72 V CA 3.353 65.697 62.300 0.074 0.000 1.035 72 V CB 0.118 31.944 31.823 0.006 0.000 0.658 72 V HN -0.293 7.926 8.190 0.048 0.000 0.452 73 L N -2.228 119.095 121.223 0.166 0.000 2.191 73 L HA -0.390 4.221 4.340 0.451 0.000 0.212 73 L C 2.468 179.559 176.870 0.370 0.000 1.103 73 L CA 2.804 57.851 54.840 0.345 0.000 0.769 73 L CB -0.649 41.528 42.059 0.197 0.000 0.908 73 L HN -0.357 7.930 8.230 0.096 0.000 0.438 74 Q N -1.946 117.967 119.800 0.187 0.000 2.250 74 Q HA -0.124 4.250 4.340 0.056 0.000 0.200 74 Q C 2.388 178.440 176.000 0.086 0.000 0.941 74 Q CA 1.821 57.681 55.803 0.095 0.000 0.872 74 Q CB -0.185 28.591 28.738 0.064 0.000 0.965 74 Q HN -0.102 8.133 8.270 0.153 0.127 0.480 75 K N 0.519 121.002 120.400 0.138 0.000 1.984 75 K HA -0.292 4.084 4.320 0.094 0.000 0.209 75 K C 2.559 179.258 176.600 0.165 0.000 1.046 75 K CA 3.574 59.938 56.287 0.130 0.000 0.934 75 K CB 0.218 32.792 32.500 0.122 0.000 0.717 75 K HN -0.108 8.148 8.250 0.157 0.087 0.438 76 Y N -2.752 117.581 120.300 0.055 0.000 2.352 76 Y HA -0.253 4.343 4.550 0.077 0.000 0.292 76 Y C 1.624 177.599 175.900 0.125 0.000 1.136 76 Y CA 1.689 59.828 58.100 0.065 0.000 1.227 76 Y CB -0.624 37.836 38.460 -0.001 0.000 0.991 76 Y HN -0.160 8.382 8.280 0.436 0.000 0.545 77 S N -0.074 115.233 115.700 -0.655 0.000 2.368 77 S HA -0.292 3.570 4.470 -1.014 0.000 0.225 77 S C 2.403 176.872 174.600 -0.218 0.000 1.030 77 S CA 3.480 61.297 58.200 -0.639 0.000 0.999 77 S CB -0.605 62.381 63.200 -0.358 0.000 0.844 77 S HN -0.537 7.509 8.310 -0.244 0.118 0.459 78 E N 0.430 120.585 120.200 -0.075 0.000 2.153 78 E HA -0.211 4.113 4.350 -0.043 0.000 0.194 78 E C 1.243 177.856 176.600 0.022 0.000 0.988 78 E CA 2.563 58.954 56.400 -0.015 0.000 0.811 78 E CB -0.273 29.439 29.700 0.020 0.000 0.746 78 E HN -0.692 7.637 8.360 -0.052 0.000 0.466 79 W N -2.234 119.008 121.300 -0.096 0.000 2.388 79 W HA -0.148 4.491 4.660 -0.036 0.000 0.294 79 W C 0.136 176.613 176.519 -0.069 0.000 1.212 79 W CA 1.530 58.840 57.345 -0.057 0.000 1.271 79 W CB 0.367 29.815 29.460 -0.019 0.000 1.126 79 W HN -0.830 7.341 8.180 0.203 0.131 0.535 80 T N -1.768 112.890 114.554 0.173 0.000 2.909 80 T HA 0.080 4.491 4.350 0.103 0.000 0.286 80 T C -1.683 172.990 174.700 -0.044 0.000 1.002 80 T CA -0.477 61.672 62.100 0.081 0.000 1.074 80 T CB 1.191 70.107 68.868 0.080 0.000 0.984 80 T HN -0.764 7.447 8.240 0.111 0.096 0.495 81 S N 5.134 120.801 115.700 -0.056 0.000 2.440 81 S HA 0.362 4.797 4.470 -0.058 0.000 0.142 81 S C -1.810 172.765 174.600 -0.043 0.000 1.578 81 S CA -2.466 55.696 58.200 -0.064 0.000 1.260 81 S CB 0.050 63.194 63.200 -0.094 0.000 1.407 81 S HN -0.135 8.150 8.310 -0.041 0.000 0.392 82 P HA 0.041 4.457 4.420 -0.008 0.000 0.271 82 P C -0.651 176.639 177.300 -0.016 0.000 1.216 82 P CA -0.412 62.681 63.100 -0.012 0.000 0.776 82 P CB 0.680 32.380 31.700 -0.000 0.000 0.881 83 A N 2.053 124.866 122.820 -0.013 0.000 2.489 83 A HA -0.068 4.242 4.320 -0.018 0.000 0.289 83 A C -0.039 177.540 177.584 -0.009 0.000 1.216 83 A CA 0.369 52.398 52.037 -0.013 0.000 0.883 83 A CB -0.408 18.585 19.000 -0.011 0.000 1.110 83 A HN 0.345 8.489 8.150 -0.009 0.000 0.523 84 E N 2.033 122.226 120.200 -0.011 0.000 2.585 84 E HA 0.023 4.370 4.350 -0.005 0.000 0.206 84 E C -1.503 175.092 176.600 -0.008 0.000 1.007 84 E CA -0.222 56.173 56.400 -0.008 0.000 1.028 84 E CB 0.463 30.158 29.700 -0.009 0.000 1.087 84 E HN 0.755 9.106 8.360 -0.015 0.000 0.455 85 D N 0.000 120.394 120.400 -0.009 0.000 6.856 85 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 85 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 85 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 85 D HN 0.000 8.287 8.370 -0.010 0.077 0.683