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 2xc7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMAEDSQEK VADEISFRLQ EPKKDLIARV VRIIGNKKAI ELLMETAEVE DATA SEQUENCE QNGGLFIMNG SRRRTPGGVF LNLLKNTPSI SEEQIKDIFY IENQKEYENK DATA SEQUENCE KAAR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 A N 4.495 127.317 122.820 0.002 0.000 1.773 2 A HA 0.416 4.738 4.320 0.002 0.000 0.210 2 A C -0.703 176.883 177.584 0.004 0.000 1.775 2 A CA 0.956 52.995 52.037 0.003 0.000 1.157 2 A CB 1.474 20.475 19.000 0.002 0.000 1.119 2 A HN 0.480 9.115 8.150 0.003 -0.484 0.501 3 M N -1.125 118.478 119.600 0.005 0.000 3.058 3 M HA 0.409 4.892 4.480 0.006 0.000 0.242 3 M C -0.534 175.771 176.300 0.008 0.000 1.512 3 M CA 1.399 56.702 55.300 0.006 0.000 1.274 3 M CB 2.470 35.073 32.600 0.005 0.000 1.179 3 M HN 0.148 8.787 8.290 0.004 -0.346 0.573 4 A N -4.408 118.417 122.820 0.008 0.000 2.461 4 A HA 0.105 4.431 4.320 0.012 0.000 0.149 4 A C -1.272 176.318 177.584 0.010 0.000 1.814 4 A CA 0.182 52.226 52.037 0.011 0.000 1.337 4 A CB 0.813 19.821 19.000 0.014 0.000 1.556 4 A HN -0.457 7.697 8.150 0.007 0.000 0.392 5 E N -2.867 117.338 120.200 0.008 0.000 2.513 5 E HA -0.220 4.133 4.350 0.004 0.000 0.257 5 E C -1.438 175.166 176.600 0.007 0.000 1.098 5 E CA 0.199 56.602 56.400 0.005 0.000 0.752 5 E CB -2.732 26.970 29.700 0.003 0.000 1.324 5 E HN 0.389 8.753 8.360 0.007 0.000 0.403 6 D N -3.285 117.122 120.400 0.010 0.000 2.745 6 D HA -0.111 4.538 4.640 0.016 0.000 0.229 6 D C -0.738 175.568 176.300 0.011 0.000 1.088 6 D CA -0.384 53.624 54.000 0.014 0.000 1.054 6 D CB -1.956 38.855 40.800 0.018 0.000 1.132 6 D HN 0.091 8.458 8.370 0.010 0.008 0.464 7 S N -0.085 115.619 115.700 0.007 0.000 2.488 7 S HA -0.025 4.448 4.470 0.005 0.000 0.278 7 S C 1.249 175.853 174.600 0.006 0.000 1.259 7 S CA -0.513 57.690 58.200 0.005 0.000 1.061 7 S CB 1.004 64.205 63.200 0.001 0.000 0.910 7 S HN -0.025 8.205 8.310 0.006 0.084 0.491 8 Q N 9.095 128.899 119.800 0.007 0.000 2.234 8 Q HA -0.331 4.018 4.340 0.014 0.000 0.206 8 Q C 1.364 177.367 176.000 0.005 0.000 0.980 8 Q CA 3.220 59.029 55.803 0.009 0.000 0.869 8 Q CB -0.992 27.752 28.738 0.010 0.000 0.912 8 Q HN 0.762 9.035 8.270 0.007 0.000 0.436 9 E N 0.936 121.137 120.200 0.002 0.000 2.047 9 E HA -0.342 4.007 4.350 -0.001 0.000 0.191 9 E C 1.911 178.509 176.600 -0.004 0.000 0.987 9 E CA 2.947 59.346 56.400 -0.002 0.000 0.799 9 E CB -0.532 29.166 29.700 -0.004 0.000 0.752 9 E HN -0.052 8.288 8.360 0.002 0.021 0.449 10 K N -0.810 119.588 120.400 -0.004 0.000 2.057 10 K HA -0.244 4.068 4.320 -0.013 0.000 0.207 10 K C 2.399 178.999 176.600 0.000 0.000 1.049 10 K CA 2.940 59.223 56.287 -0.007 0.000 0.931 10 K CB -0.143 32.353 32.500 -0.007 0.000 0.714 10 K HN -0.684 7.564 8.250 -0.003 0.000 0.440 11 V N -0.426 119.492 119.914 0.007 0.000 2.255 11 V HA -0.455 3.677 4.120 0.020 0.000 0.247 11 V C 1.731 177.829 176.094 0.005 0.000 1.051 11 V CA 4.074 66.383 62.300 0.015 0.000 1.018 11 V CB -0.882 30.954 31.823 0.023 0.000 0.641 11 V HN 0.373 8.387 8.190 0.007 0.179 0.445 12 A N -1.122 121.698 122.820 -0.001 0.000 1.908 12 A HA -0.405 3.898 4.320 -0.028 0.000 0.218 12 A C 1.881 179.457 177.584 -0.013 0.000 1.181 12 A CA 3.282 55.310 52.037 -0.014 0.000 0.627 12 A CB -0.692 18.303 19.000 -0.009 0.000 0.818 12 A HN 0.348 8.389 8.150 0.003 0.111 0.445 13 D N -1.674 118.725 120.400 -0.003 0.000 2.178 13 D HA -0.225 4.421 4.640 0.010 0.000 0.202 13 D C 2.190 178.511 176.300 0.035 0.000 0.974 13 D CA 3.065 57.069 54.000 0.006 0.000 0.841 13 D CB 0.403 41.196 40.800 -0.012 0.000 0.953 13 D HN -0.293 8.066 8.370 -0.004 0.008 0.478 14 E N 0.384 120.602 120.200 0.031 0.000 2.046 14 E HA -0.195 4.218 4.350 0.106 0.000 0.190 14 E C 2.389 179.037 176.600 0.080 0.000 0.982 14 E CA 2.553 58.997 56.400 0.073 0.000 0.800 14 E CB -0.335 29.394 29.700 0.049 0.000 0.756 14 E HN -0.278 7.965 8.360 0.013 0.125 0.449 15 I N -1.107 119.458 120.570 -0.009 0.000 2.127 15 I HA -0.530 3.580 4.170 -0.101 0.000 0.241 15 I C 1.921 177.965 176.117 -0.121 0.000 1.075 15 I CA 3.357 64.584 61.300 -0.121 0.000 1.334 15 I CB -1.752 36.079 38.000 -0.282 0.000 1.040 15 I HN 0.372 8.574 8.210 -0.015 0.000 0.405 16 S N 0.901 116.560 115.700 -0.069 0.000 2.383 16 S HA -0.371 4.037 4.470 -0.103 0.000 0.229 16 S C 2.342 176.953 174.600 0.018 0.000 1.030 16 S CA 3.690 61.864 58.200 -0.044 0.000 1.002 16 S CB -0.362 62.832 63.200 -0.010 0.000 0.829 16 S HN -0.331 7.949 8.310 -0.050 0.000 0.467 17 F N 4.139 124.052 119.950 -0.062 0.000 2.163 17 F HA -0.246 4.260 4.527 -0.036 0.000 0.297 17 F C 1.798 177.575 175.800 -0.038 0.000 1.094 17 F CA 3.368 61.343 58.000 -0.041 0.000 1.290 17 F CB 0.306 39.288 39.000 -0.030 0.000 1.017 17 F HN -0.806 7.605 8.300 0.203 0.010 0.483 18 R N -1.324 119.100 120.500 -0.126 0.000 2.148 18 R HA -0.249 3.841 4.340 -0.417 0.000 0.223 18 R C 1.349 177.531 176.300 -0.196 0.000 1.088 18 R CA 2.804 58.778 56.100 -0.210 0.000 0.985 18 R CB 0.238 30.528 30.300 -0.017 0.000 0.880 18 R HN -0.072 8.165 8.270 0.072 0.077 0.451 19 L N -3.568 117.560 121.223 -0.157 0.000 2.592 19 L HA 0.236 4.523 4.340 -0.088 0.000 0.227 19 L C -1.327 175.469 176.870 -0.124 0.000 1.127 19 L CA -0.869 53.898 54.840 -0.120 0.000 0.884 19 L CB -1.051 40.930 42.059 -0.130 0.000 1.065 19 L HN -0.115 8.011 8.230 -0.146 0.017 0.457 20 Q N -3.102 116.595 119.800 -0.173 0.000 2.453 20 Q HA -0.454 3.794 4.340 -0.154 0.000 0.294 20 Q C -0.377 175.577 176.000 -0.076 0.000 1.295 20 Q CA 0.879 56.599 55.803 -0.139 0.000 0.853 20 Q CB -1.462 27.195 28.738 -0.135 0.000 1.193 20 Q HN -0.706 7.217 8.270 -0.236 0.205 0.461 21 E N -0.118 120.040 120.200 -0.069 0.000 2.415 21 E HA 0.035 4.357 4.350 -0.047 0.000 0.260 21 E C -0.592 175.993 176.600 -0.026 0.000 1.016 21 E CA -0.610 55.760 56.400 -0.050 0.000 0.924 21 E CB 0.423 30.083 29.700 -0.067 0.000 0.961 21 E HN -0.042 8.168 8.360 -0.081 0.102 0.459 22 P HA -0.118 4.297 4.420 -0.008 0.000 0.217 22 P C -0.425 176.874 177.300 -0.002 0.000 1.150 22 P CA 1.577 64.673 63.100 -0.008 0.000 0.832 22 P CB 0.243 31.939 31.700 -0.006 0.000 0.787 23 K N -1.059 119.342 120.400 0.001 0.000 2.961 23 K HA 0.390 4.714 4.320 0.006 0.000 0.187 23 K C -0.065 176.538 176.600 0.006 0.000 1.110 23 K CA -1.538 54.753 56.287 0.007 0.000 0.968 23 K CB -1.077 31.432 32.500 0.016 0.000 1.287 23 K HN 0.176 8.833 8.250 -0.002 -0.408 0.578 24 K N 1.210 121.609 120.400 -0.002 0.000 2.360 24 K HA -0.392 4.030 4.320 -0.025 -0.117 0.201 24 K C 0.644 177.241 176.600 -0.006 0.000 1.046 24 K CA 3.231 59.512 56.287 -0.010 0.000 0.940 24 K CB -0.344 32.153 32.500 -0.005 0.000 0.748 24 K HN -0.053 8.197 8.250 -0.000 0.000 0.465 25 D N -0.431 119.972 120.400 0.004 0.000 2.178 25 D HA -0.216 4.427 4.640 0.005 0.000 0.201 25 D C 1.915 178.225 176.300 0.017 0.000 0.980 25 D CA 2.658 56.663 54.000 0.009 0.000 0.842 25 D CB 0.009 40.815 40.800 0.011 0.000 0.948 25 D HN -0.323 8.003 8.370 0.006 0.048 0.472 26 L N -0.127 121.113 121.223 0.028 0.000 2.023 26 L HA -0.210 4.167 4.340 0.062 0.000 0.205 26 L C 1.378 178.276 176.870 0.047 0.000 1.073 26 L CA 3.045 57.920 54.840 0.058 0.000 0.745 26 L CB -0.465 41.649 42.059 0.092 0.000 0.900 26 L HN 0.280 8.385 8.230 0.024 0.139 0.435 27 I N -0.711 119.858 120.570 -0.001 0.000 2.361 27 I HA -0.470 3.655 4.170 -0.075 0.000 0.251 27 I C 1.491 177.565 176.117 -0.071 0.000 1.133 27 I CA 2.177 63.424 61.300 -0.089 0.000 1.413 27 I CB -0.420 37.465 38.000 -0.190 0.000 1.073 27 I HN -0.266 8.163 8.210 -0.005 -0.222 0.424 28 A N -0.836 121.964 122.820 -0.033 0.000 1.968 28 A HA -0.315 3.991 4.320 -0.023 0.000 0.217 28 A C 1.345 178.933 177.584 0.006 0.000 1.169 28 A CA 2.979 55.007 52.037 -0.015 0.000 0.638 28 A CB -0.700 18.294 19.000 -0.009 0.000 0.812 28 A HN -0.038 8.084 8.150 -0.025 0.013 0.446 29 R N -0.759 119.749 120.500 0.014 0.000 2.081 29 R HA -0.335 4.012 4.340 0.012 0.000 0.235 29 R C 1.744 178.058 176.300 0.023 0.000 1.131 29 R CA 3.175 59.286 56.100 0.018 0.000 0.960 29 R CB 0.051 30.365 30.300 0.023 0.000 0.856 29 R HN -0.504 7.644 8.270 0.014 0.131 0.436 30 V N -0.796 119.148 119.914 0.050 0.000 2.282 30 V HA -0.483 3.651 4.120 0.023 0.000 0.249 30 V C 1.836 177.973 176.094 0.072 0.000 1.057 30 V CA 4.590 66.938 62.300 0.080 0.000 1.032 30 V CB -0.854 31.118 31.823 0.248 0.000 0.645 30 V HN -0.209 8.016 8.190 0.059 0.000 0.447 31 V N 0.153 120.109 119.914 0.070 0.000 2.231 31 V HA -0.461 3.701 4.120 0.069 0.000 0.248 31 V C 2.421 178.532 176.094 0.029 0.000 1.054 31 V CA 3.878 66.209 62.300 0.051 0.000 1.015 31 V CB -0.901 30.940 31.823 0.031 0.000 0.638 31 V HN -0.595 7.636 8.190 0.063 -0.004 0.444 32 R N -0.700 119.811 120.500 0.018 0.000 2.091 32 R HA -0.307 4.039 4.340 0.009 0.000 0.238 32 R C 2.404 178.707 176.300 0.004 0.000 1.136 32 R CA 3.263 59.369 56.100 0.009 0.000 0.959 32 R CB -0.036 30.268 30.300 0.006 0.000 0.856 32 R HN -0.447 7.762 8.270 0.019 0.072 0.437 33 I N -1.909 118.661 120.570 0.001 0.000 2.235 33 I HA -0.218 3.946 4.170 -0.011 0.000 0.241 33 I C 1.756 177.867 176.117 -0.011 0.000 1.085 33 I CA 2.245 63.538 61.300 -0.011 0.000 1.378 33 I CB 0.269 38.251 38.000 -0.030 0.000 1.076 33 I HN -0.080 8.119 8.210 0.005 0.014 0.415 34 I N -7.470 113.097 120.570 -0.005 0.000 2.852 34 I HA 0.174 4.334 4.170 -0.016 0.000 0.264 34 I C -0.108 176.011 176.117 0.004 0.000 1.179 34 I CA 0.953 62.249 61.300 -0.006 0.000 1.480 34 I CB 1.413 39.409 38.000 -0.008 0.000 1.111 34 I HN 0.133 8.347 8.210 0.005 0.000 0.441 35 G N -1.235 107.574 108.800 0.014 0.000 2.335 35 G HA2 -0.226 3.741 3.960 0.012 0.000 0.592 35 G HA3 -0.226 3.741 3.960 0.012 0.000 0.592 35 G C -0.776 174.140 174.900 0.026 0.000 1.442 35 G CA -0.499 44.610 45.100 0.016 0.000 0.976 35 G HN -0.349 7.853 8.290 0.019 0.099 0.652 36 N N 0.717 119.430 118.700 0.022 0.000 2.058 36 N HA -0.383 4.375 4.740 0.030 0.000 0.191 36 N C 1.166 176.696 175.510 0.032 0.000 1.037 36 N CA 2.987 56.052 53.050 0.026 0.000 0.848 36 N CB -0.359 38.139 38.487 0.018 0.000 1.021 36 N HN 0.337 8.727 8.380 0.016 0.000 0.422 37 K N 0.952 121.368 120.400 0.026 0.000 2.103 37 K HA -0.258 4.080 4.320 0.030 0.000 0.204 37 K C 1.355 177.975 176.600 0.033 0.000 1.052 37 K CA 2.861 59.165 56.287 0.027 0.000 0.945 37 K CB -0.493 32.018 32.500 0.018 0.000 0.722 37 K HN 0.208 8.470 8.250 0.020 0.000 0.443 38 K N -2.087 118.330 120.400 0.029 0.000 2.211 38 K HA -0.264 4.067 4.320 0.017 0.000 0.204 38 K C 2.278 178.909 176.600 0.051 0.000 1.047 38 K CA 2.583 58.886 56.287 0.026 0.000 0.935 38 K CB -0.837 31.672 32.500 0.015 0.000 0.728 38 K HN 0.067 8.332 8.250 0.024 0.000 0.452 39 A N -0.584 122.286 122.820 0.083 0.000 1.929 39 A HA -0.164 4.284 4.320 0.214 0.000 0.216 39 A C 2.013 179.696 177.584 0.165 0.000 1.176 39 A CA 3.046 55.180 52.037 0.161 0.000 0.628 39 A CB -0.826 18.263 19.000 0.149 0.000 0.816 39 A HN -0.376 7.794 8.150 0.067 0.020 0.444 40 I N -2.447 118.183 120.570 0.100 0.000 2.439 40 I HA -0.538 3.695 4.170 0.106 0.000 0.251 40 I C 1.620 177.780 176.117 0.072 0.000 1.139 40 I CA 3.200 64.552 61.300 0.086 0.000 1.438 40 I CB -0.429 37.605 38.000 0.057 0.000 1.085 40 I HN -0.892 7.267 8.210 0.077 0.097 0.427 41 E N -0.479 119.752 120.200 0.051 0.000 2.118 41 E HA -0.300 4.065 4.350 0.026 0.000 0.195 41 E C 2.904 179.518 176.600 0.023 0.000 0.992 41 E CA 3.092 59.509 56.400 0.028 0.000 0.804 41 E CB -0.592 29.115 29.700 0.013 0.000 0.741 41 E HN 0.312 8.594 8.360 0.049 0.107 0.458 42 L N -1.706 119.536 121.223 0.031 0.000 2.093 42 L HA -0.279 4.016 4.340 -0.075 0.000 0.208 42 L C 2.483 179.396 176.870 0.071 0.000 1.085 42 L CA 2.523 57.353 54.840 -0.017 0.000 0.755 42 L CB -0.382 41.601 42.059 -0.126 0.000 0.904 42 L HN -0.659 7.504 8.230 0.056 0.100 0.435 43 L N -0.295 121.020 121.223 0.154 0.000 2.083 43 L HA -0.205 4.262 4.340 0.212 0.000 0.209 43 L C 2.757 179.678 176.870 0.085 0.000 1.083 43 L CA 2.479 57.410 54.840 0.152 0.000 0.752 43 L CB -1.134 41.003 42.059 0.130 0.000 0.899 43 L HN -0.522 7.695 8.230 0.159 0.109 0.433 44 M N -2.716 116.918 119.600 0.057 0.000 2.200 44 M HA -0.372 4.130 4.480 0.037 0.000 0.265 44 M C 2.307 178.620 176.300 0.022 0.000 1.066 44 M CA 3.969 59.290 55.300 0.035 0.000 1.127 44 M CB -0.209 32.407 32.600 0.026 0.000 1.379 44 M HN -0.467 7.850 8.290 0.058 0.008 0.420 45 E N -0.133 120.073 120.200 0.011 0.000 2.208 45 E HA -0.285 4.061 4.350 -0.007 0.000 0.193 45 E C 2.151 178.746 176.600 -0.007 0.000 0.988 45 E CA 3.194 59.588 56.400 -0.010 0.000 0.828 45 E CB 0.094 29.772 29.700 -0.037 0.000 0.763 45 E HN -0.361 7.918 8.360 0.014 0.090 0.478 46 T N 0.215 114.778 114.554 0.016 0.000 2.788 46 T HA -0.331 4.025 4.350 0.010 0.000 0.268 46 T C 1.530 176.244 174.700 0.024 0.000 1.044 46 T CA 4.162 66.282 62.100 0.033 0.000 1.139 46 T CB -0.717 68.213 68.868 0.104 0.000 0.867 46 T HN 0.406 8.456 8.240 0.034 0.210 0.454 47 A N 1.397 124.232 122.820 0.024 0.000 1.930 47 A HA -0.186 4.143 4.320 0.014 0.000 0.217 47 A C 1.836 179.423 177.584 0.005 0.000 1.175 47 A CA 2.970 55.016 52.037 0.015 0.000 0.627 47 A CB -1.051 17.960 19.000 0.018 0.000 0.815 47 A HN -0.393 7.768 8.150 0.031 0.007 0.443 48 E N -1.072 119.129 120.200 0.002 0.000 2.106 48 E HA -0.267 4.082 4.350 -0.002 0.000 0.192 48 E C 2.392 178.987 176.600 -0.008 0.000 0.984 48 E CA 2.817 59.215 56.400 -0.003 0.000 0.806 48 E CB 0.184 29.881 29.700 -0.005 0.000 0.750 48 E HN -0.606 7.637 8.360 0.005 0.119 0.458 49 V N -0.076 119.831 119.914 -0.011 0.000 2.515 49 V HA -0.402 3.707 4.120 -0.019 0.000 0.250 49 V C 2.109 178.192 176.094 -0.019 0.000 1.058 49 V CA 3.668 65.957 62.300 -0.017 0.000 1.064 49 V CB -0.882 30.928 31.823 -0.022 0.000 0.675 49 V HN 0.191 8.306 8.190 -0.009 0.069 0.461 50 E N -0.735 119.459 120.200 -0.010 0.000 2.085 50 E HA -0.272 4.068 4.350 -0.017 0.000 0.194 50 E C 2.311 178.903 176.600 -0.014 0.000 0.994 50 E CA 3.009 59.402 56.400 -0.011 0.000 0.801 50 E CB -0.465 29.234 29.700 -0.003 0.000 0.743 50 E HN 0.292 8.436 8.360 -0.003 0.214 0.453 51 Q N -3.485 116.309 119.800 -0.010 0.000 2.369 51 Q HA -0.149 4.186 4.340 -0.009 0.000 0.206 51 Q C 1.141 177.133 176.000 -0.012 0.000 0.963 51 Q CA 2.116 57.914 55.803 -0.009 0.000 0.894 51 Q CB 0.050 28.785 28.738 -0.005 0.000 0.965 51 Q HN -0.338 7.928 8.270 -0.007 0.000 0.475 52 N N -2.785 115.906 118.700 -0.015 0.000 2.414 52 N HA 0.012 4.744 4.740 -0.012 0.000 0.177 52 N C 0.437 175.929 175.510 -0.029 0.000 1.062 52 N CA 0.374 53.414 53.050 -0.017 0.000 0.890 52 N CB 1.098 39.577 38.487 -0.013 0.000 1.070 52 N HN -0.871 7.339 8.380 -0.016 0.161 0.454 53 G N 0.399 109.175 108.800 -0.040 0.000 2.248 53 G HA2 -0.293 3.633 3.960 -0.057 0.000 0.263 53 G HA3 -0.293 3.630 3.960 -0.061 0.000 0.263 53 G C -1.016 173.823 174.900 -0.102 0.000 1.082 53 G CA 0.506 45.568 45.100 -0.062 0.000 0.863 53 G HN 0.046 8.219 8.290 -0.034 0.097 0.495 54 G N -0.216 108.525 108.800 -0.098 0.000 2.368 54 G HA2 0.411 4.322 3.960 -0.081 0.000 0.320 54 G HA3 0.411 4.246 3.960 -0.208 0.000 0.320 54 G C -2.485 172.308 174.900 -0.179 0.000 1.158 54 G CA -1.040 43.974 45.100 -0.143 0.000 0.912 54 G HN -0.565 7.684 8.290 -0.068 0.000 0.456 55 L N 2.661 123.672 121.223 -0.354 0.000 2.902 55 L HA 0.258 4.517 4.340 -0.135 0.000 0.261 55 L C -3.024 173.526 176.870 -0.533 0.000 0.928 55 L CA 0.863 55.535 54.840 -0.282 0.000 1.024 55 L CB 1.881 43.843 42.059 -0.160 0.000 1.629 55 L HN 0.271 8.149 8.230 -0.587 0.000 0.478 56 F N 4.852 124.793 119.950 -0.014 0.000 2.434 56 F HA 0.290 4.807 4.527 -0.017 0.000 0.355 56 F C 0.212 175.992 175.800 -0.033 0.000 1.115 56 F CA -0.852 57.136 58.000 -0.019 0.000 1.010 56 F CB 1.125 40.115 39.000 -0.016 0.000 1.234 56 F HN 0.126 8.474 8.300 0.079 0.000 0.439 57 I N 0.613 121.240 120.570 0.096 0.000 3.432 57 I HA 0.231 4.391 4.170 -0.016 0.000 0.291 57 I C 0.472 176.603 176.117 0.023 0.000 1.127 57 I CA -0.977 60.335 61.300 0.020 0.000 0.962 57 I CB 0.654 38.647 38.000 -0.012 0.000 1.550 57 I HN -0.000 8.257 8.210 0.079 0.000 0.736 58 M N -1.212 118.371 119.600 -0.027 0.000 2.144 58 M HA -0.297 4.180 4.480 -0.005 0.000 0.260 58 M C 0.623 176.931 176.300 0.013 0.000 1.067 58 M CA 2.680 57.972 55.300 -0.014 0.000 1.095 58 M CB -0.582 31.996 32.600 -0.036 0.000 1.365 58 M HN -0.063 8.189 8.290 -0.063 0.000 0.406 59 N N -2.297 116.413 118.700 0.016 0.000 2.336 59 N HA -0.026 4.724 4.740 0.018 0.000 0.177 59 N C 1.181 176.718 175.510 0.045 0.000 1.018 59 N CA 0.438 53.502 53.050 0.023 0.000 0.878 59 N CB 0.276 38.771 38.487 0.015 0.000 0.997 59 N HN 0.031 8.401 8.380 0.009 0.015 0.433 60 G N 0.288 109.136 108.800 0.079 0.000 2.267 60 G HA2 -0.318 3.716 3.960 0.123 0.000 0.257 60 G HA3 -0.318 3.789 3.960 0.245 0.000 0.257 60 G C 0.132 175.105 174.900 0.121 0.000 0.998 60 G CA 0.471 45.659 45.100 0.147 0.000 0.620 60 G HN 0.397 8.729 8.290 0.071 0.000 0.529 61 S N 0.621 116.360 115.700 0.065 0.000 2.335 61 S HA -0.124 4.378 4.470 0.053 0.000 0.217 61 S C 0.136 174.757 174.600 0.035 0.000 1.032 61 S CA 1.109 59.337 58.200 0.046 0.000 0.985 61 S CB 0.378 63.594 63.200 0.027 0.000 0.896 61 S HN -0.134 8.168 8.310 0.051 0.039 0.445 62 R N 1.645 122.158 120.500 0.022 0.000 2.537 62 R HA -0.110 4.230 4.340 0.000 0.000 0.280 62 R C -1.612 174.687 176.300 -0.001 0.000 1.058 62 R CA 0.626 56.730 56.100 0.005 0.000 1.057 62 R CB 0.676 30.974 30.300 -0.002 0.000 0.973 62 R HN -0.444 8.197 8.270 0.021 -0.358 0.438 63 R N 1.235 121.717 120.500 -0.030 0.000 2.533 63 R HA 0.031 4.312 4.340 -0.098 0.000 0.288 63 R C -1.049 175.191 176.300 -0.099 0.000 1.039 63 R CA -0.458 55.591 56.100 -0.084 0.000 0.909 63 R CB 2.197 32.442 30.300 -0.093 0.000 1.195 63 R HN 0.203 8.456 8.270 -0.028 0.000 0.438 64 R N 0.959 121.385 120.500 -0.124 0.000 3.201 64 R HA -0.252 4.030 4.340 -0.096 0.000 0.254 64 R C -1.439 174.829 176.300 -0.054 0.000 0.978 64 R CA 0.515 56.559 56.100 -0.094 0.000 0.661 64 R CB -2.060 28.180 30.300 -0.100 0.000 1.170 64 R HN 0.374 8.551 8.270 -0.155 0.000 0.430 65 T N -0.145 114.385 114.554 -0.040 0.000 2.884 65 T HA 0.133 4.467 4.350 -0.027 0.000 0.298 65 T C -0.125 174.568 174.700 -0.012 0.000 0.998 65 T CA -2.261 59.824 62.100 -0.024 0.000 1.124 65 T CB 1.694 70.552 68.868 -0.017 0.000 0.931 65 T HN -0.427 7.787 8.240 -0.043 0.000 0.531 66 P HA -0.271 4.143 4.420 -0.011 0.000 0.214 66 P C 1.236 178.547 177.300 0.018 0.000 1.169 66 P CA 2.525 65.618 63.100 -0.012 0.000 0.908 66 P CB 0.103 31.779 31.700 -0.039 0.000 0.791 67 G N -3.398 105.409 108.800 0.011 0.000 2.408 67 G HA2 -0.208 3.760 3.960 0.014 0.000 0.217 67 G HA3 -0.208 3.775 3.960 0.039 0.000 0.217 67 G C 1.190 176.160 174.900 0.117 0.000 1.150 67 G CA 1.256 46.382 45.100 0.043 0.000 0.776 67 G HN 0.403 8.687 8.290 -0.009 0.000 0.542 68 G N 1.292 110.132 108.800 0.065 0.000 2.450 68 G HA2 -0.326 3.645 3.960 0.017 0.000 0.220 68 G HA3 -0.326 3.674 3.960 0.066 0.000 0.220 68 G C 1.219 176.162 174.900 0.072 0.000 1.130 68 G CA 1.830 46.964 45.100 0.057 0.000 0.760 68 G HN -0.624 7.610 8.290 0.031 0.076 0.557 69 V N 2.645 122.597 119.914 0.064 0.000 2.332 69 V HA -0.373 3.751 4.120 0.007 0.000 0.248 69 V C 2.013 178.167 176.094 0.100 0.000 1.055 69 V CA 3.829 66.159 62.300 0.050 0.000 1.038 69 V CB -0.693 31.150 31.823 0.033 0.000 0.651 69 V HN 0.400 8.608 8.190 0.051 0.013 0.450 70 F N 0.152 120.115 119.950 0.022 0.000 2.186 70 F HA -0.353 4.198 4.527 0.040 0.000 0.299 70 F C 1.815 177.673 175.800 0.097 0.000 1.090 70 F CA 2.818 60.846 58.000 0.047 0.000 1.307 70 F CB 0.130 39.156 39.000 0.042 0.000 1.019 70 F HN -0.884 7.505 8.300 0.281 0.080 0.489 71 L N -0.647 120.790 121.223 0.357 0.000 2.127 71 L HA -0.530 4.146 4.340 0.560 0.000 0.211 71 L C 2.014 179.005 176.870 0.202 0.000 1.089 71 L CA 3.169 58.215 54.840 0.342 0.000 0.757 71 L CB -1.660 40.495 42.059 0.161 0.000 0.899 71 L HN 0.125 8.466 8.230 0.344 0.095 0.434 72 N N -1.294 117.452 118.700 0.075 0.000 2.223 72 N HA -0.281 4.496 4.740 0.062 0.000 0.185 72 N C 2.025 177.534 175.510 -0.003 0.000 1.016 72 N CA 2.776 55.849 53.050 0.038 0.000 0.863 72 N CB -0.234 38.256 38.487 0.006 0.000 0.983 72 N HN -0.058 8.252 8.380 0.074 0.115 0.429 73 L N -1.591 119.562 121.223 -0.116 0.000 2.127 73 L HA -0.328 3.923 4.340 -0.149 0.000 0.211 73 L C 1.878 178.654 176.870 -0.156 0.000 1.089 73 L CA 2.705 57.412 54.840 -0.222 0.000 0.757 73 L CB -0.283 41.455 42.059 -0.535 0.000 0.899 73 L HN -0.185 7.788 8.230 -0.146 0.169 0.434 74 L N -4.059 117.119 121.223 -0.076 0.000 2.275 74 L HA -0.350 3.922 4.340 -0.114 0.000 0.215 74 L C 0.916 177.807 176.870 0.035 0.000 1.119 74 L CA 2.853 57.674 54.840 -0.032 0.000 0.790 74 L CB -0.709 41.320 42.059 -0.051 0.000 0.919 74 L HN -0.580 7.523 8.230 -0.023 0.112 0.443 75 K N -4.112 116.334 120.400 0.076 0.000 2.242 75 K HA -0.092 4.264 4.320 0.060 0.000 0.200 75 K C 0.966 177.576 176.600 0.017 0.000 1.050 75 K CA 2.062 58.385 56.287 0.061 0.000 0.981 75 K CB 0.332 32.882 32.500 0.083 0.000 0.795 75 K HN -0.172 7.959 8.250 0.084 0.169 0.477 76 N N -2.736 115.961 118.700 -0.004 0.000 2.422 76 N HA -0.021 4.717 4.740 -0.003 0.000 0.181 76 N C 0.092 175.582 175.510 -0.034 0.000 1.080 76 N CA 0.940 53.980 53.050 -0.017 0.000 0.893 76 N CB 0.802 39.274 38.487 -0.025 0.000 0.973 76 N HN -0.274 7.997 8.380 -0.011 0.102 0.456 77 T N 2.230 116.754 114.554 -0.050 0.000 2.902 77 T HA 0.072 4.496 4.350 -0.061 -0.110 0.301 77 T C -0.032 174.646 174.700 -0.036 0.000 1.012 77 T CA -1.062 61.004 62.100 -0.057 0.000 1.151 77 T CB 0.760 69.582 68.868 -0.077 0.000 0.946 77 T HN -0.245 7.836 8.240 -0.051 0.128 0.542 78 P HA 0.160 4.569 4.420 -0.018 0.000 0.218 78 P C -0.104 177.183 177.300 -0.021 0.000 1.152 78 P CA 1.018 64.105 63.100 -0.022 0.000 0.826 78 P CB 0.682 32.371 31.700 -0.018 0.000 0.790 79 S N -2.386 113.300 115.700 -0.023 0.000 2.602 79 S HA 0.140 4.599 4.470 -0.018 0.000 0.240 79 S C -0.932 173.654 174.600 -0.024 0.000 0.992 79 S CA -0.045 58.143 58.200 -0.020 0.000 0.971 79 S CB 0.808 63.998 63.200 -0.017 0.000 0.855 79 S HN 0.081 8.374 8.310 -0.028 0.000 0.481 80 I N 1.575 122.126 120.570 -0.031 0.000 2.441 80 I HA 0.057 4.208 4.170 -0.032 0.000 0.295 80 I C -0.727 175.369 176.117 -0.035 0.000 0.994 80 I CA -0.563 60.715 61.300 -0.036 0.000 1.144 80 I CB 1.613 39.583 38.000 -0.050 0.000 1.314 80 I HN -0.790 7.345 8.210 -0.032 0.056 0.445 81 S N 5.610 121.290 115.700 -0.034 0.000 2.564 81 S HA 0.120 4.574 4.470 -0.027 0.000 0.278 81 S C 1.154 175.730 174.600 -0.040 0.000 1.333 81 S CA -0.080 58.101 58.200 -0.032 0.000 1.048 81 S CB 1.255 64.439 63.200 -0.027 0.000 0.900 81 S HN 0.265 8.555 8.310 -0.033 0.000 0.505 82 E N 5.155 125.334 120.200 -0.035 0.000 2.204 82 E HA -0.391 3.935 4.350 -0.040 0.000 0.195 82 E C 1.907 178.480 176.600 -0.045 0.000 0.990 82 E CA 3.376 59.752 56.400 -0.039 0.000 0.821 82 E CB -0.082 29.598 29.700 -0.034 0.000 0.750 82 E HN 0.684 9.026 8.360 -0.029 0.000 0.477 83 E N -0.377 119.801 120.200 -0.037 0.000 2.058 83 E HA -0.324 4.010 4.350 -0.027 0.000 0.194 83 E C 2.325 178.903 176.600 -0.037 0.000 0.997 83 E CA 3.113 59.495 56.400 -0.030 0.000 0.801 83 E CB -0.650 29.038 29.700 -0.020 0.000 0.746 83 E HN 0.363 8.677 8.360 -0.033 0.026 0.450 84 Q N -1.663 118.106 119.800 -0.051 0.000 2.124 84 Q HA -0.268 4.039 4.340 -0.055 0.000 0.202 84 Q C 2.701 178.622 176.000 -0.133 0.000 0.977 84 Q CA 2.503 58.262 55.803 -0.072 0.000 0.850 84 Q CB -0.655 28.041 28.738 -0.069 0.000 0.901 84 Q HN -0.580 7.662 8.270 -0.046 0.000 0.429 85 I N 0.076 120.556 120.570 -0.150 0.000 2.142 85 I HA -0.467 3.436 4.170 -0.446 0.000 0.240 85 I C 1.812 177.781 176.117 -0.247 0.000 1.078 85 I CA 2.310 63.447 61.300 -0.271 0.000 1.343 85 I CB -1.363 36.566 38.000 -0.118 0.000 1.046 85 I HN -0.645 7.398 8.210 -0.102 0.105 0.405 86 K N -0.131 120.247 120.400 -0.037 0.000 2.057 86 K HA -0.453 4.018 4.320 0.251 0.000 0.207 86 K C 1.876 178.569 176.600 0.155 0.000 1.049 86 K CA 3.770 60.121 56.287 0.107 0.000 0.931 86 K CB -0.160 32.347 32.500 0.012 0.000 0.714 86 K HN -0.020 8.201 8.250 -0.049 0.000 0.440 87 D N -1.583 118.839 120.400 0.035 0.000 2.178 87 D HA -0.224 4.463 4.640 0.079 0.000 0.201 87 D C 2.292 178.600 176.300 0.013 0.000 0.980 87 D CA 3.117 57.138 54.000 0.035 0.000 0.842 87 D CB 0.152 40.951 40.800 -0.001 0.000 0.948 87 D HN -0.329 7.940 8.370 -0.014 0.093 0.472 88 I N -2.033 118.482 120.570 -0.091 0.000 2.130 88 I HA -0.343 3.798 4.170 -0.048 0.000 0.232 88 I C 1.408 177.548 176.117 0.038 0.000 1.064 88 I CA 3.742 64.973 61.300 -0.114 0.000 1.338 88 I CB 0.568 38.386 38.000 -0.304 0.000 1.084 88 I HN -0.306 7.781 8.210 -0.171 0.020 0.404 89 F N -6.511 113.504 119.950 0.109 0.000 2.717 89 F HA 0.178 4.748 4.527 0.071 0.000 0.297 89 F C 0.360 176.229 175.800 0.115 0.000 1.113 89 F CA -0.594 57.467 58.000 0.101 0.000 1.319 89 F CB 1.072 40.139 39.000 0.111 0.000 1.097 89 F HN -0.781 7.265 8.300 -0.422 0.000 0.595 90 Y N 0.816 121.480 120.300 0.607 0.000 2.457 90 Y HA -0.246 4.433 4.550 0.214 0.000 0.292 90 Y C 0.270 176.260 175.900 0.150 0.000 1.125 90 Y CA 2.591 60.879 58.100 0.312 0.000 1.254 90 Y CB 0.640 39.276 38.460 0.294 0.000 1.012 90 Y HN -0.688 8.060 8.280 0.780 0.000 0.555 91 I N -4.331 116.314 120.570 0.124 0.000 2.876 91 I HA -0.261 3.852 4.170 -0.095 0.000 0.264 91 I C -0.094 176.010 176.117 -0.022 0.000 1.204 91 I CA 1.451 62.752 61.300 0.000 0.000 1.485 91 I CB -0.258 37.773 38.000 0.052 0.000 1.103 91 I HN -0.683 7.656 8.210 0.248 0.019 0.446 92 E N -0.860 119.365 120.200 0.042 0.000 3.669 92 E HA -0.562 3.838 4.350 0.084 0.000 0.355 92 E C -0.329 176.281 176.600 0.016 0.000 1.404 92 E CA 2.930 59.351 56.400 0.036 0.000 1.689 92 E CB -0.871 28.823 29.700 -0.011 0.000 1.592 92 E HN 0.505 8.769 8.360 0.119 0.168 0.353 93 N N -1.040 117.651 118.700 -0.014 0.000 2.286 93 N HA 0.020 4.753 4.740 -0.012 0.000 0.245 93 N C -1.007 174.475 175.510 -0.046 0.000 1.363 93 N CA -0.851 52.187 53.050 -0.020 0.000 0.822 93 N CB 0.473 38.952 38.487 -0.013 0.000 1.345 93 N HN -0.218 8.144 8.380 -0.031 0.000 0.494 94 Q N 1.422 121.187 119.800 -0.059 0.000 2.330 94 Q HA -0.113 4.170 4.340 -0.095 0.000 0.279 94 Q C -0.185 175.754 176.000 -0.102 0.000 1.024 94 Q CA 0.804 56.555 55.803 -0.087 0.000 0.900 94 Q CB 0.642 29.327 28.738 -0.089 0.000 1.221 94 Q HN -0.304 7.934 8.270 -0.052 0.000 0.396 95 K N 4.242 124.544 120.400 -0.163 0.000 2.261 95 K HA 0.359 4.601 4.320 -0.131 0.000 0.242 95 K C -1.587 174.853 176.600 -0.267 0.000 1.083 95 K CA -1.175 54.994 56.287 -0.197 0.000 0.880 95 K CB 1.946 34.312 32.500 -0.223 0.000 1.353 95 K HN 0.028 8.162 8.250 -0.193 0.000 0.486 96 E N -0.284 119.761 120.200 -0.258 0.000 2.218 96 E HA 0.249 4.468 4.350 -0.217 0.000 0.263 96 E C -1.397 175.088 176.600 -0.192 0.000 0.879 96 E CA -0.467 55.811 56.400 -0.203 0.000 0.762 96 E CB -0.028 29.624 29.700 -0.080 0.000 1.166 96 E HN 0.163 8.394 8.360 -0.215 0.000 0.415 97 Y N 4.423 124.724 120.300 0.001 0.000 2.971 97 Y HA -0.115 4.436 4.550 0.001 0.000 0.384 97 Y C -0.635 175.266 175.900 0.002 0.000 1.166 97 Y CA -0.372 57.729 58.100 0.001 0.000 1.973 97 Y CB -1.311 37.149 38.460 0.000 0.000 2.082 97 Y HN 0.260 8.434 8.280 -0.177 0.000 0.420 98 E N -1.189 119.076 120.200 0.108 0.000 2.791 98 E HA -0.483 3.894 4.350 0.045 0.000 0.271 98 E C -0.517 176.117 176.600 0.058 0.000 1.044 98 E CA 0.904 57.345 56.400 0.068 0.000 0.814 98 E CB -1.605 28.136 29.700 0.068 0.000 1.400 98 E HN -0.001 8.327 8.360 0.071 0.074 0.423 99 N N -6.873 111.859 118.700 0.054 0.000 3.921 99 N HA -0.489 4.269 4.740 0.031 0.000 0.220 99 N C 0.227 175.770 175.510 0.054 0.000 0.235 99 N CA 3.179 56.254 53.050 0.041 0.000 2.805 99 N CB -1.400 37.103 38.487 0.026 0.000 1.351 99 N HN 0.233 8.595 8.380 0.051 0.048 0.341 100 K N 1.173 121.600 120.400 0.044 0.000 2.354 100 K HA 0.152 4.498 4.320 0.044 0.000 0.210 100 K C 0.665 177.287 176.600 0.037 0.000 1.184 100 K CA 0.452 56.763 56.287 0.039 0.000 0.880 100 K CB 1.424 33.940 32.500 0.027 0.000 1.328 100 K HN 0.020 8.266 8.250 0.038 0.027 0.466 101 K N 2.610 123.030 120.400 0.032 0.000 2.187 101 K HA 0.061 4.393 4.320 0.021 0.000 0.242 101 K C -1.251 175.368 176.600 0.032 0.000 1.179 101 K CA -1.117 55.186 56.287 0.026 0.000 1.097 101 K CB -0.413 32.099 32.500 0.020 0.000 1.634 101 K HN -0.057 8.211 8.250 0.031 0.000 0.335 102 A N 4.956 127.797 122.820 0.035 0.000 2.671 102 A HA 0.071 4.422 4.320 0.052 0.000 0.306 102 A C -0.760 176.831 177.584 0.012 0.000 1.473 102 A CA -0.560 51.498 52.037 0.035 0.000 1.155 102 A CB -0.073 18.947 19.000 0.033 0.000 1.123 102 A HN -0.103 8.024 8.150 0.032 0.042 0.545 103 A N 4.558 127.387 122.820 0.015 0.000 2.666 103 A HA 0.007 4.328 4.320 0.002 0.000 0.301 103 A C -0.767 176.817 177.584 0.000 0.000 1.470 103 A CA 0.000 52.041 52.037 0.006 0.000 1.159 103 A CB -0.333 18.673 19.000 0.009 0.000 1.116 103 A HN 0.344 8.508 8.150 0.023 0.000 0.548 104 R N 0.000 120.493 120.500 -0.011 0.000 2.786 104 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 104 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 104 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 104 R HN 0.000 8.262 8.270 -0.013 0.000 0.535