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 2jxx_1_A DATA FIRST_RESID 20 DATA SEQUENCE TETSQQLQLR VQGKEKHQTL EVSLSRDSPL KTLMSHYEEA MGLSGRKLSF DATA SEQUENCE FFDGTKLSGR ELPADLGMES GDLIEVWG 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 20 T HA 0.000 4.351 4.350 0.001 0.000 0.000 20 T C 0.000 174.700 174.700 -0.001 0.000 0.000 20 T CA 0.000 62.099 62.100 -0.001 0.000 0.000 20 T CB 0.000 68.867 68.868 -0.001 0.000 0.000 21 E N 2.003 122.202 120.200 -0.002 0.000 2.783 21 E HA 0.111 4.461 4.350 -0.000 0.000 0.205 21 E C -0.100 176.498 176.600 -0.004 0.000 0.955 21 E CA 0.228 56.628 56.400 -0.001 0.000 1.594 21 E CB 1.512 31.212 29.700 0.001 0.000 1.686 21 E HN -0.055 8.303 8.360 -0.003 0.000 0.902 22 T N 1.218 115.769 114.554 -0.005 0.000 3.355 22 T HA 0.270 4.616 4.350 -0.007 0.000 0.376 22 T C -0.151 174.544 174.700 -0.009 0.000 1.683 22 T CA -0.763 61.333 62.100 -0.006 0.000 1.269 22 T CB -0.478 68.387 68.868 -0.005 0.000 1.158 22 T HN -0.035 8.203 8.240 -0.004 0.000 0.703 23 S N 6.194 121.887 115.700 -0.011 0.000 2.422 23 S HA 0.198 4.660 4.470 -0.014 0.000 0.308 23 S C 0.282 174.871 174.600 -0.018 0.000 1.097 23 S CA -0.484 57.707 58.200 -0.015 0.000 1.099 23 S CB 1.420 64.609 63.200 -0.018 0.000 0.976 23 S HN 0.230 8.533 8.310 -0.012 0.000 0.471 24 Q N 6.739 126.529 119.800 -0.018 0.000 2.016 24 Q HA -0.349 3.980 4.340 -0.018 0.000 0.200 24 Q C -0.582 175.403 176.000 -0.026 0.000 0.978 24 Q CA 2.506 58.298 55.803 -0.019 0.000 0.833 24 Q CB 0.573 29.302 28.738 -0.016 0.000 0.895 24 Q HN 0.611 8.872 8.270 -0.015 0.000 0.427 25 Q N -4.195 115.588 119.800 -0.029 0.000 2.423 25 Q HA 0.241 4.555 4.340 -0.043 0.000 0.278 25 Q C -1.074 174.902 176.000 -0.040 0.000 1.097 25 Q CA -1.499 54.281 55.803 -0.038 0.000 0.809 25 Q CB 3.518 32.231 28.738 -0.041 0.000 1.391 25 Q HN -0.590 7.665 8.270 -0.025 0.000 0.428 26 L N 1.819 123.012 121.223 -0.051 0.000 2.296 26 L HA 0.352 4.668 4.340 -0.040 0.000 0.286 26 L C -0.991 175.847 176.870 -0.052 0.000 1.023 26 L CA -1.022 53.788 54.840 -0.051 0.000 0.812 26 L CB 1.323 43.341 42.059 -0.068 0.000 1.223 26 L HN 0.760 8.954 8.230 -0.059 0.000 0.421 27 Q N 3.416 123.194 119.800 -0.038 0.000 2.389 27 Q HA 0.099 4.563 4.340 -0.040 -0.148 0.244 27 Q C -0.743 175.242 176.000 -0.024 0.000 1.056 27 Q CA -0.375 55.409 55.803 -0.031 0.000 0.908 27 Q CB -0.636 28.091 28.738 -0.018 0.000 1.273 27 Q HN 0.542 8.793 8.270 -0.031 0.000 0.471 28 L N 4.177 125.383 121.223 -0.029 0.000 2.296 28 L HA 0.359 4.691 4.340 -0.014 0.000 0.286 28 L C -1.200 175.678 176.870 0.012 0.000 1.023 28 L CA -1.213 53.615 54.840 -0.019 0.000 0.812 28 L CB 1.451 43.480 42.059 -0.051 0.000 1.223 28 L HN 0.626 8.833 8.230 -0.039 0.000 0.421 29 R N 4.118 124.636 120.500 0.030 0.000 2.220 29 R HA 0.107 4.594 4.340 0.055 -0.114 0.340 29 R C -1.018 175.318 176.300 0.060 0.000 1.076 29 R CA -0.310 55.819 56.100 0.049 0.000 0.920 29 R CB 0.067 30.393 30.300 0.044 0.000 1.062 29 R HN -0.179 8.108 8.270 0.029 0.000 0.469 30 V N 6.214 126.177 119.914 0.080 0.000 2.348 30 V HA 0.173 4.468 4.120 0.006 -0.172 0.270 30 V C -1.107 175.036 176.094 0.081 0.000 1.037 30 V CA -0.370 61.949 62.300 0.031 0.000 0.872 30 V CB 0.090 31.909 31.823 -0.008 0.000 1.002 30 V HN 0.306 8.562 8.190 0.110 0.000 0.464 31 Q N 6.394 126.193 119.800 -0.001 0.000 2.389 31 Q HA 0.328 4.751 4.340 0.138 0.000 0.277 31 Q C -1.126 174.833 176.000 -0.068 0.000 1.082 31 Q CA -1.643 54.180 55.803 0.033 0.000 0.810 31 Q CB 5.302 34.048 28.738 0.012 0.000 1.374 31 Q HN 0.025 8.260 8.270 -0.058 0.000 0.422 32 G N 0.061 108.832 108.800 -0.048 0.000 2.547 32 G HA2 0.323 4.270 3.960 -0.242 0.000 0.291 32 G HA3 0.323 4.340 3.960 -0.096 -0.115 0.291 32 G C -0.337 174.357 174.900 -0.344 0.000 1.211 32 G CA -1.435 43.560 45.100 -0.175 0.000 0.950 32 G HN -0.162 8.025 8.290 0.014 0.111 0.504 33 K N -1.350 118.699 120.400 -0.585 0.000 2.189 33 K HA -0.368 3.299 4.320 -1.088 0.000 0.207 33 K C 0.263 176.642 176.600 -0.368 0.000 1.046 33 K CA 2.599 58.430 56.287 -0.759 0.000 0.928 33 K CB -0.267 31.758 32.500 -0.792 0.000 0.720 33 K HN -0.010 7.869 8.250 -0.620 0.000 0.458 34 E N -1.463 118.611 120.200 -0.210 0.000 2.249 34 E HA 0.067 4.363 4.350 -0.090 0.000 0.280 34 E C -0.419 176.145 176.600 -0.060 0.000 1.016 34 E CA -1.042 55.303 56.400 -0.092 0.000 0.830 34 E CB 0.880 30.568 29.700 -0.020 0.000 1.081 34 E HN -0.368 7.848 8.360 -0.201 0.024 0.395 35 K N 4.202 124.586 120.400 -0.028 0.000 2.288 35 K HA -0.235 4.065 4.320 -0.033 0.000 0.201 35 K C 0.299 176.911 176.600 0.020 0.000 1.048 35 K CA 2.046 58.327 56.287 -0.011 0.000 0.956 35 K CB 0.003 32.501 32.500 -0.004 0.000 0.746 35 K HN 0.523 8.756 8.250 -0.027 0.000 0.461 36 H N -0.260 118.788 119.070 -0.038 0.000 2.423 36 H HA -0.152 4.391 4.556 -0.021 0.000 0.297 36 H C 0.043 175.356 175.328 -0.026 0.000 1.075 36 H CA 1.674 57.705 56.048 -0.028 0.000 1.342 36 H CB 0.228 29.971 29.762 -0.030 0.000 1.395 36 H HN -0.223 8.104 8.280 0.130 0.031 0.530 37 Q N 0.871 120.651 119.800 -0.033 0.000 2.281 37 Q HA -0.115 4.155 4.340 -0.116 0.000 0.267 37 Q C -1.100 174.880 176.000 -0.035 0.000 1.053 37 Q CA 1.497 57.267 55.803 -0.055 0.000 0.905 37 Q CB 0.545 29.283 28.738 0.000 0.000 1.195 37 Q HN -0.654 7.537 8.270 0.042 0.105 0.398 38 T N 8.440 122.967 114.554 -0.045 0.000 3.548 38 T HA 0.152 4.525 4.350 0.038 0.000 0.329 38 T C -1.996 172.719 174.700 0.025 0.000 0.960 38 T CA 0.519 62.613 62.100 -0.010 0.000 1.041 38 T CB 0.987 69.811 68.868 -0.073 0.000 1.065 38 T HN 0.493 8.695 8.240 -0.064 0.000 0.459 39 L N 6.407 127.712 121.223 0.136 0.000 2.424 39 L HA 0.523 4.902 4.340 0.065 0.000 0.258 39 L C -2.408 174.544 176.870 0.138 0.000 0.995 39 L CA -1.227 53.698 54.840 0.142 0.000 0.821 39 L CB 4.335 46.532 42.059 0.229 0.000 1.383 39 L HN 0.358 8.708 8.230 0.200 0.000 0.410 40 E N 1.846 122.101 120.200 0.092 0.000 2.256 40 E HA 0.586 5.149 4.350 0.075 -0.168 0.268 40 E C -1.914 174.710 176.600 0.040 0.000 0.877 40 E CA -1.729 54.709 56.400 0.063 0.000 0.757 40 E CB 2.531 32.252 29.700 0.035 0.000 1.183 40 E HN -0.014 8.390 8.360 0.074 0.000 0.418 41 V N 2.233 122.151 119.914 0.006 0.000 3.049 41 V HA 0.385 4.459 4.120 -0.076 0.000 0.309 41 V C -2.246 173.789 176.094 -0.099 0.000 1.148 41 V CA -2.434 59.819 62.300 -0.079 0.000 0.990 41 V CB 4.568 36.295 31.823 -0.159 0.000 1.039 41 V HN 0.409 8.607 8.190 0.013 0.000 0.430 42 S N 6.823 122.444 115.700 -0.131 0.000 2.399 42 S HA 0.341 4.939 4.470 -0.076 -0.174 0.301 42 S C -1.212 173.313 174.600 -0.125 0.000 1.093 42 S CA 0.043 58.183 58.200 -0.101 0.000 1.077 42 S CB -0.112 63.044 63.200 -0.073 0.000 0.980 42 S HN 0.096 8.303 8.310 -0.173 0.000 0.494 43 L N 6.978 128.137 121.223 -0.106 0.000 2.275 43 L HA 0.291 4.564 4.340 -0.112 0.000 0.288 43 L C -1.230 175.591 176.870 -0.081 0.000 1.046 43 L CA -1.386 53.392 54.840 -0.103 0.000 0.805 43 L CB 2.928 44.920 42.059 -0.110 0.000 1.193 43 L HN 0.343 8.516 8.230 -0.094 0.000 0.426 44 S N 4.722 120.381 115.700 -0.069 0.000 2.564 44 S HA 0.038 4.479 4.470 -0.049 0.000 0.278 44 S C 1.411 175.978 174.600 -0.056 0.000 1.333 44 S CA 0.287 58.455 58.200 -0.053 0.000 1.048 44 S CB 0.700 63.875 63.200 -0.041 0.000 0.900 44 S HN 0.496 8.764 8.310 -0.070 0.000 0.505 45 R N 5.839 126.310 120.500 -0.049 0.000 2.152 45 R HA -0.265 4.037 4.340 -0.062 0.000 0.232 45 R C 0.776 177.049 176.300 -0.046 0.000 1.117 45 R CA 2.948 59.018 56.100 -0.050 0.000 0.981 45 R CB -0.270 30.006 30.300 -0.040 0.000 0.870 45 R HN -0.043 8.202 8.270 -0.042 0.000 0.451 46 D N -2.710 117.666 120.400 -0.039 0.000 2.346 46 D HA 0.018 4.639 4.640 -0.033 0.000 0.206 46 D C 0.335 176.612 176.300 -0.038 0.000 1.001 46 D CA 0.943 54.922 54.000 -0.034 0.000 0.871 46 D CB -0.160 40.624 40.800 -0.026 0.000 0.943 46 D HN -0.345 7.966 8.370 -0.037 0.036 0.518 47 S N 1.554 117.228 115.700 -0.044 0.000 2.475 47 S HA 0.336 4.782 4.470 -0.040 0.000 0.281 47 S C -1.769 172.793 174.600 -0.062 0.000 1.198 47 S CA -2.299 55.873 58.200 -0.047 0.000 1.063 47 S CB 0.379 63.553 63.200 -0.043 0.000 0.972 47 S HN -0.538 7.567 8.310 -0.047 0.176 0.486 48 P HA -0.046 4.427 4.420 -0.080 -0.102 0.272 48 P C 0.687 177.923 177.300 -0.107 0.000 1.240 48 P CA -0.916 62.136 63.100 -0.079 0.000 0.791 48 P CB 0.851 32.510 31.700 -0.068 0.000 0.978 49 L N -0.921 120.222 121.223 -0.135 0.000 2.129 49 L HA -0.382 3.844 4.340 -0.190 0.000 0.212 49 L C 2.022 178.743 176.870 -0.247 0.000 1.087 49 L CA 3.209 57.932 54.840 -0.195 0.000 0.757 49 L CB -1.336 40.603 42.059 -0.201 0.000 0.896 49 L HN 0.332 8.490 8.230 -0.120 0.000 0.434 50 K N -2.199 118.087 120.400 -0.189 0.000 2.103 50 K HA -0.309 3.865 4.320 -0.242 0.000 0.207 50 K C 2.100 178.622 176.600 -0.130 0.000 1.048 50 K CA 2.741 58.923 56.287 -0.174 0.000 0.930 50 K CB -1.333 31.104 32.500 -0.105 0.000 0.716 50 K HN -0.265 7.870 8.250 -0.148 0.026 0.444 51 T N 1.199 115.699 114.554 -0.090 0.000 2.915 51 T HA -0.245 4.096 4.350 -0.016 0.000 0.269 51 T C 1.590 176.282 174.700 -0.013 0.000 1.071 51 T CA 2.991 65.070 62.100 -0.036 0.000 1.132 51 T CB -0.341 68.513 68.868 -0.023 0.000 0.878 51 T HN -0.564 7.621 8.240 -0.093 0.000 0.479 52 L N 1.286 122.458 121.223 -0.084 0.000 2.109 52 L HA -0.210 4.123 4.340 -0.012 0.000 0.207 52 L C 1.433 178.264 176.870 -0.065 0.000 1.086 52 L CA 2.938 57.734 54.840 -0.073 0.000 0.760 52 L CB -0.222 41.753 42.059 -0.140 0.000 0.910 52 L HN -0.846 7.206 8.230 -0.127 0.102 0.437 53 M N -1.300 118.112 119.600 -0.314 0.000 2.117 53 M HA -0.514 3.468 4.480 -0.831 0.000 0.262 53 M C 2.234 178.564 176.300 0.049 0.000 1.065 53 M CA 4.554 59.564 55.300 -0.484 0.000 1.114 53 M CB -0.157 32.010 32.600 -0.721 0.000 1.361 53 M HN 0.312 8.313 8.290 -0.345 0.083 0.408 54 S N -1.825 113.896 115.700 0.036 0.000 2.387 54 S HA -0.225 4.481 4.470 0.102 -0.176 0.226 54 S C 1.864 176.545 174.600 0.136 0.000 1.026 54 S CA 2.960 61.212 58.200 0.087 0.000 0.972 54 S CB -0.665 62.559 63.200 0.040 0.000 0.814 54 S HN -0.158 8.132 8.310 -0.032 0.000 0.477 55 H N 5.179 124.292 119.070 0.071 0.000 2.326 55 H HA -0.229 4.486 4.556 0.050 -0.129 0.301 55 H C 1.876 177.283 175.328 0.132 0.000 1.081 55 H CA 3.795 59.890 56.048 0.079 0.000 1.334 55 H CB 0.276 30.074 29.762 0.060 0.000 1.385 55 H HN -0.821 7.499 8.280 0.219 0.092 0.504 56 Y N 0.097 120.555 120.300 0.263 0.000 2.053 56 Y HA -0.567 4.120 4.550 0.228 0.000 0.277 56 Y C 1.409 177.405 175.900 0.160 0.000 1.159 56 Y CA 4.019 62.261 58.100 0.237 0.000 1.125 56 Y CB 0.068 38.741 38.460 0.355 0.000 0.969 56 Y HN 0.095 8.669 8.280 0.491 0.000 0.492 57 E N -2.713 117.653 120.200 0.276 0.000 2.077 57 E HA -0.489 3.881 4.350 0.033 0.000 0.193 57 E C 2.222 178.826 176.600 0.007 0.000 0.989 57 E CA 3.038 59.512 56.400 0.123 0.000 0.800 57 E CB -0.690 29.136 29.700 0.209 0.000 0.746 57 E HN -0.549 8.096 8.360 0.476 0.000 0.452 58 E N 1.310 121.515 120.200 0.008 0.000 2.077 58 E HA -0.229 4.101 4.350 -0.033 0.000 0.193 58 E C 2.863 179.413 176.600 -0.083 0.000 0.989 58 E CA 2.367 58.738 56.400 -0.049 0.000 0.800 58 E CB -0.246 29.402 29.700 -0.087 0.000 0.746 58 E HN -0.423 7.969 8.360 0.053 0.000 0.452 59 A N 0.245 123.005 122.820 -0.099 0.000 1.908 59 A HA -0.200 4.063 4.320 -0.095 0.000 0.218 59 A C 1.260 178.779 177.584 -0.108 0.000 1.181 59 A CA 2.859 54.836 52.037 -0.100 0.000 0.627 59 A CB -0.202 18.757 19.000 -0.068 0.000 0.818 59 A HN -0.261 7.842 8.150 -0.078 0.000 0.445 60 M N -3.673 115.838 119.600 -0.148 0.000 2.655 60 M HA 0.107 4.526 4.480 -0.102 0.000 0.311 60 M C -0.462 175.789 176.300 -0.082 0.000 1.229 60 M CA -0.985 54.236 55.300 -0.132 0.000 0.972 60 M CB 0.158 32.634 32.600 -0.206 0.000 1.366 60 M HN -0.768 7.413 8.290 -0.181 0.000 0.500 61 G N -1.235 107.528 108.800 -0.061 0.000 2.379 61 G HA2 -0.348 3.593 3.960 -0.030 0.000 0.297 61 G HA3 -0.348 3.594 3.960 -0.030 0.000 0.297 61 G C 0.220 175.109 174.900 -0.017 0.000 1.004 61 G CA 1.032 46.112 45.100 -0.034 0.000 0.921 61 G HN -0.372 7.704 8.290 -0.069 0.173 0.511 62 L N -2.220 118.996 121.223 -0.012 0.000 2.653 62 L HA 0.126 4.477 4.340 0.018 0.000 0.232 62 L C -0.137 176.757 176.870 0.040 0.000 1.169 62 L CA -1.426 53.426 54.840 0.021 0.000 0.951 62 L CB -1.986 40.097 42.059 0.040 0.000 1.181 62 L HN 0.142 8.234 8.230 -0.029 0.121 0.460 63 S N -0.260 115.455 115.700 0.024 0.000 2.643 63 S HA -0.272 4.407 4.470 0.042 -0.183 0.329 63 S C 0.950 175.568 174.600 0.030 0.000 1.193 63 S CA 1.804 60.020 58.200 0.028 0.000 1.293 63 S CB -0.823 62.382 63.200 0.008 0.000 1.205 63 S HN -0.103 8.110 8.310 0.008 0.101 0.550 64 G N 5.763 114.589 108.800 0.044 0.000 2.697 64 G HA2 -0.258 3.725 3.960 0.039 0.000 0.200 64 G HA3 -0.258 3.721 3.960 0.031 0.000 0.200 64 G C -0.646 174.284 174.900 0.050 0.000 1.106 64 G CA -0.012 45.112 45.100 0.040 0.000 0.748 64 G HN 0.334 8.918 8.290 0.057 -0.259 0.503 65 R N 2.813 123.344 120.500 0.052 0.000 3.268 65 R HA -0.004 4.370 4.340 0.057 0.000 0.217 65 R C -0.944 175.408 176.300 0.086 0.000 1.568 65 R CA -0.626 55.510 56.100 0.060 0.000 1.322 65 R CB -0.653 29.675 30.300 0.047 0.000 1.280 65 R HN -0.276 7.961 8.270 0.045 0.060 0.667 66 K N 3.178 123.638 120.400 0.101 0.000 2.249 66 K HA -0.091 4.336 4.320 0.178 0.000 0.280 66 K C -0.338 176.355 176.600 0.155 0.000 1.033 66 K CA -0.079 56.297 56.287 0.148 0.000 0.946 66 K CB 0.939 33.523 32.500 0.140 0.000 1.005 66 K HN -0.364 7.916 8.250 0.085 0.021 0.469 67 L N -0.317 121.023 121.223 0.195 0.000 2.322 67 L HA 0.362 4.779 4.340 0.128 0.000 0.269 67 L C -0.263 176.691 176.870 0.141 0.000 1.012 67 L CA -2.224 52.693 54.840 0.129 0.000 0.815 67 L CB 0.266 42.360 42.059 0.059 0.000 1.295 67 L HN -0.084 8.308 8.230 0.270 0.000 0.438 68 S N 0.309 116.084 115.700 0.125 0.000 2.603 68 S HA 0.134 4.733 4.470 0.214 0.000 0.268 68 S C -1.065 173.555 174.600 0.033 0.000 1.317 68 S CA 0.341 58.645 58.200 0.173 0.000 1.012 68 S CB 1.122 64.492 63.200 0.282 0.000 0.926 68 S HN 0.096 8.496 8.310 0.150 0.000 0.539 69 F N 0.334 120.262 119.950 -0.037 0.000 2.547 69 F HA 0.597 5.420 4.527 0.143 -0.209 0.316 69 F C -1.144 174.550 175.800 -0.175 0.000 1.121 69 F CA -1.168 56.827 58.000 -0.008 0.000 0.911 69 F CB 3.885 42.842 39.000 -0.072 0.000 1.179 69 F HN 0.432 8.789 8.300 0.095 0.000 0.443 70 F N 1.395 121.516 119.950 0.285 0.000 2.563 70 F HA 0.787 5.615 4.527 0.205 -0.179 0.316 70 F C -1.787 174.184 175.800 0.285 0.000 1.076 70 F CA -1.842 56.300 58.000 0.236 0.000 0.921 70 F CB 4.672 43.782 39.000 0.184 0.000 1.209 70 F HN 0.653 9.160 8.300 0.529 0.111 0.462 71 F N 1.727 121.825 119.950 0.247 0.000 2.617 71 F HA 0.441 5.065 4.527 0.163 0.000 0.325 71 F C -1.213 174.666 175.800 0.133 0.000 1.179 71 F CA -0.902 57.193 58.000 0.158 0.000 0.965 71 F CB 3.407 42.465 39.000 0.096 0.000 1.232 71 F HN 0.434 8.969 8.300 0.392 0.000 0.461 72 D N 8.665 128.795 120.400 -0.450 0.000 2.837 72 D HA -0.340 4.125 4.640 -0.292 0.000 0.230 72 D C 0.180 176.373 176.300 -0.179 0.000 1.152 72 D CA 0.986 54.718 54.000 -0.447 0.000 0.736 72 D CB -0.299 39.998 40.800 -0.838 0.000 1.084 72 D HN 0.840 9.077 8.370 -0.222 0.000 0.429 73 G N -5.116 103.671 108.800 -0.021 0.000 2.267 73 G HA2 -0.440 3.544 3.960 0.039 0.000 0.257 73 G HA3 -0.440 3.512 3.960 -0.013 0.000 0.257 73 G C 0.210 175.217 174.900 0.178 0.000 0.998 73 G CA 0.150 45.279 45.100 0.049 0.000 0.620 73 G HN 0.396 8.682 8.290 0.029 0.022 0.529 74 T N 5.680 120.304 114.554 0.117 0.000 2.799 74 T HA -0.169 4.239 4.350 0.096 0.000 0.296 74 T C -0.814 173.962 174.700 0.127 0.000 0.947 74 T CA 1.022 63.193 62.100 0.117 0.000 1.141 74 T CB 0.392 69.311 68.868 0.084 0.000 0.891 74 T HN -0.384 7.668 8.240 0.015 0.197 0.533 75 K N 8.792 129.199 120.400 0.012 0.000 2.363 75 K HA -0.030 3.807 4.320 -0.804 0.000 0.289 75 K C -0.084 176.414 176.600 -0.171 0.000 1.063 75 K CA -0.310 55.790 56.287 -0.311 0.000 0.967 75 K CB -0.367 31.979 32.500 -0.257 0.000 0.987 75 K HN 0.385 8.676 8.250 0.067 0.000 0.473 76 L N 7.648 128.764 121.223 -0.177 0.000 2.325 76 L HA -0.014 4.551 4.340 -0.033 -0.245 0.284 76 L C -0.318 176.492 176.870 -0.100 0.000 1.089 76 L CA -0.499 54.296 54.840 -0.074 0.000 0.836 76 L CB -0.816 41.231 42.059 -0.020 0.000 1.184 76 L HN -0.144 7.914 8.230 -0.286 0.000 0.444 77 S N 2.895 118.550 115.700 -0.075 0.000 2.461 77 S HA -0.144 4.287 4.470 -0.066 0.000 0.228 77 S C 0.663 175.221 174.600 -0.070 0.000 1.005 77 S CA 1.487 59.649 58.200 -0.064 0.000 0.942 77 S CB 0.573 63.747 63.200 -0.044 0.000 0.776 77 S HN 0.121 8.775 8.310 -0.057 -0.379 0.514 78 G N 0.223 108.969 108.800 -0.090 0.000 2.391 78 G HA2 -0.305 3.556 3.960 -0.164 0.000 0.204 78 G HA3 -0.305 3.591 3.960 -0.107 0.000 0.204 78 G C -0.045 174.802 174.900 -0.088 0.000 1.012 78 G CA 0.062 45.094 45.100 -0.115 0.000 0.651 78 G HN -0.440 7.951 8.290 -0.085 -0.152 0.494 79 R N 0.222 120.685 120.500 -0.062 0.000 2.334 79 R HA 0.014 4.324 4.340 -0.050 0.000 0.220 79 R C -1.228 175.047 176.300 -0.042 0.000 0.917 79 R CA -0.374 55.698 56.100 -0.047 0.000 1.073 79 R CB 0.049 30.328 30.300 -0.034 0.000 1.056 79 R HN 0.129 8.293 8.270 -0.056 0.073 0.506 80 E N -2.440 117.731 120.200 -0.048 0.000 2.277 80 E HA 0.037 4.368 4.350 -0.032 0.000 0.274 80 E C -1.696 174.867 176.600 -0.061 0.000 1.022 80 E CA -1.589 54.786 56.400 -0.042 0.000 0.853 80 E CB 0.890 30.574 29.700 -0.026 0.000 1.086 80 E HN -0.411 7.841 8.360 -0.057 0.074 0.397 81 L N 0.238 121.427 121.223 -0.056 0.000 2.399 81 L HA 0.435 4.729 4.340 -0.077 0.000 0.265 81 L C -0.170 176.645 176.870 -0.091 0.000 1.089 81 L CA -2.784 52.015 54.840 -0.069 0.000 0.802 81 L CB 0.207 42.236 42.059 -0.050 0.000 1.180 81 L HN 0.475 8.680 8.230 -0.042 0.000 0.454 82 P HA -0.138 4.146 4.420 -0.226 0.000 0.217 82 P C 0.584 177.809 177.300 -0.125 0.000 1.151 82 P CA 2.321 65.324 63.100 -0.162 0.000 0.828 82 P CB 0.141 31.747 31.700 -0.156 0.000 0.788 83 A N -1.985 120.788 122.820 -0.079 0.000 2.015 83 A HA -0.302 3.989 4.320 -0.047 0.000 0.219 83 A C 1.562 179.128 177.584 -0.030 0.000 1.163 83 A CA 2.529 54.537 52.037 -0.049 0.000 0.646 83 A CB -0.737 18.240 19.000 -0.037 0.000 0.806 83 A HN -0.519 7.586 8.150 -0.076 0.000 0.448 84 D N -1.910 118.471 120.400 -0.033 0.000 2.123 84 D HA -0.212 4.425 4.640 -0.005 0.000 0.200 84 D C 1.651 177.957 176.300 0.011 0.000 0.976 84 D CA 2.296 56.289 54.000 -0.012 0.000 0.831 84 D CB 0.174 40.964 40.800 -0.017 0.000 0.974 84 D HN -0.282 7.930 8.370 -0.047 0.130 0.469 85 L N -2.340 118.881 121.223 -0.003 0.000 2.291 85 L HA -0.046 4.374 4.340 0.133 0.000 0.214 85 L C 1.061 178.009 176.870 0.129 0.000 1.120 85 L CA 0.889 55.772 54.840 0.071 0.000 0.799 85 L CB 0.602 42.628 42.059 -0.055 0.000 0.925 85 L HN -0.435 7.766 8.230 -0.050 0.000 0.446 86 G N -2.751 106.071 108.800 0.036 0.000 2.248 86 G HA2 -0.395 3.582 3.960 0.029 0.000 0.252 86 G HA3 -0.395 3.628 3.960 0.106 0.000 0.252 86 G C -0.505 174.428 174.900 0.054 0.000 1.085 86 G CA -0.158 44.979 45.100 0.061 0.000 0.845 86 G HN -0.638 7.492 8.290 -0.014 0.152 0.494 87 M N -1.346 118.206 119.600 -0.079 0.000 2.494 87 M HA 0.282 4.852 4.480 -0.061 -0.127 0.300 87 M C -1.281 174.980 176.300 -0.066 0.000 1.189 87 M CA -0.013 55.201 55.300 -0.144 0.000 0.982 87 M CB 2.425 34.798 32.600 -0.377 0.000 1.534 87 M HN -0.331 7.893 8.290 -0.110 0.000 0.488 88 E N -0.388 119.785 120.200 -0.045 0.000 2.433 88 E HA 0.240 4.572 4.350 -0.030 0.000 0.278 88 E C -2.204 174.383 176.600 -0.022 0.000 0.976 88 E CA -1.983 54.404 56.400 -0.022 0.000 0.793 88 E CB 4.036 33.740 29.700 0.007 0.000 1.311 88 E HN -0.142 8.411 8.360 -0.048 -0.221 0.460 89 S N 0.932 116.621 115.700 -0.017 0.000 2.555 89 S HA -0.279 4.248 4.470 -0.022 -0.070 0.293 89 S C 1.249 175.849 174.600 0.000 0.000 1.248 89 S CA 0.981 59.173 58.200 -0.013 0.000 1.096 89 S CB -0.701 62.492 63.200 -0.012 0.000 0.881 89 S HN 0.398 8.698 8.310 -0.016 0.000 0.498 90 G N 5.696 114.498 108.800 0.004 0.000 2.215 90 G HA2 -0.338 3.632 3.960 0.016 0.000 0.198 90 G HA3 -0.338 3.632 3.960 0.017 0.000 0.198 90 G C -1.012 173.907 174.900 0.031 0.000 1.047 90 G CA 0.003 45.113 45.100 0.016 0.000 0.747 90 G HN 0.437 8.724 8.290 -0.004 0.000 0.495 91 D N 0.042 120.460 120.400 0.030 0.000 2.539 91 D HA 0.262 4.957 4.640 0.091 0.000 0.276 91 D C -1.372 174.976 176.300 0.080 0.000 1.206 91 D CA -0.942 53.097 54.000 0.065 0.000 1.081 91 D CB 2.727 43.544 40.800 0.027 0.000 1.142 91 D HN -0.490 7.887 8.370 0.012 0.000 0.595 92 L N 0.675 121.983 121.223 0.140 0.000 2.504 92 L HA 0.416 4.987 4.340 0.096 -0.173 0.265 92 L C -1.810 175.187 176.870 0.212 0.000 0.975 92 L CA -0.366 54.558 54.840 0.140 0.000 0.864 92 L CB 2.314 44.447 42.059 0.124 0.000 1.212 92 L HN 0.173 8.529 8.230 0.210 0.000 0.416 93 I N 5.808 126.469 120.570 0.151 0.000 2.499 93 I HA 0.297 4.743 4.170 0.293 -0.100 0.296 93 I C -0.778 175.419 176.117 0.133 0.000 0.992 93 I CA -0.758 60.652 61.300 0.185 0.000 1.297 93 I CB 1.545 39.628 38.000 0.137 0.000 1.410 93 I HN 0.440 8.611 8.210 0.098 0.098 0.507 94 E N 3.828 124.138 120.200 0.185 0.000 2.263 94 E HA 0.998 5.546 4.350 0.006 -0.194 0.264 94 E C -1.039 175.588 176.600 0.045 0.000 0.923 94 E CA -2.061 54.411 56.400 0.121 0.000 0.802 94 E CB 4.143 34.010 29.700 0.278 0.000 1.228 94 E HN 0.490 9.018 8.360 0.279 0.000 0.417 95 V N 0.242 120.059 119.914 -0.162 0.000 2.760 95 V HA 0.629 4.800 4.120 -0.276 -0.216 0.309 95 V C -1.809 174.122 176.094 -0.272 0.000 1.077 95 V CA -1.687 60.430 62.300 -0.305 0.000 0.910 95 V CB 3.421 34.902 31.823 -0.570 0.000 1.008 95 V HN -0.007 8.029 8.190 -0.257 0.000 0.424 96 W N 5.203 126.486 121.300 -0.029 0.000 2.998 96 W HA 0.285 4.945 4.660 -0.001 0.000 0.335 96 W C -1.721 174.819 176.519 0.036 0.000 1.110 96 W CA -0.561 56.803 57.345 0.031 0.000 1.230 96 W CB 3.426 32.939 29.460 0.088 0.000 1.405 96 W HN 0.521 8.705 8.180 0.178 0.103 0.493 97 G N 0.000 108.928 108.800 0.213 0.000 5.446 97 G HA2 0.000 nan 3.960 nan 0.000 0.244 97 G HA3 0.000 4.021 3.960 0.102 0.000 0.244 97 G CA 0.000 45.188 45.100 0.147 0.000 0.502 97 G HN 0.000 8.402 8.290 0.187 0.000 0.925