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 1whl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIDV GCPVKVQLRS GEEKFPGVVR FRGPLLAERT VSGIFFGVEL DATA SEQUENCE LEEGRGQGFT DGVYQGKQLF QCDEDCGVFV ALDKLELIES GPSSG 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 3.960 3.960 0.000 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 S N 1.530 117.224 115.700 -0.011 0.000 2.204 2 S HA 0.446 4.907 4.470 -0.015 0.000 0.178 2 S C 0.501 175.093 174.600 -0.013 0.000 1.493 2 S CA 0.160 58.352 58.200 -0.013 0.000 1.266 2 S CB 0.883 64.075 63.200 -0.014 0.000 1.232 2 S HN 0.026 8.331 8.310 -0.009 0.000 0.406 3 S N 1.168 116.861 115.700 -0.012 0.000 2.425 3 S HA -0.007 4.457 4.470 -0.011 0.000 0.225 3 S C 0.068 174.660 174.600 -0.013 0.000 1.024 3 S CA 0.731 58.925 58.200 -0.011 0.000 0.951 3 S CB 0.355 63.549 63.200 -0.010 0.000 0.796 3 S HN 0.059 8.362 8.310 -0.012 0.000 0.498 4 G N -1.047 107.743 108.800 -0.016 0.000 2.325 4 G HA2 -0.155 3.792 3.960 -0.021 0.000 0.214 4 G HA3 -0.155 3.795 3.960 -0.017 0.000 0.214 4 G C -0.781 174.107 174.900 -0.019 0.000 1.087 4 G CA -0.107 44.981 45.100 -0.018 0.000 0.811 4 G HN -0.030 8.251 8.290 -0.016 0.000 0.486 5 S N 0.003 115.691 115.700 -0.020 0.000 3.526 5 S HA 0.003 4.462 4.470 -0.019 0.000 0.222 5 S C -0.019 174.567 174.600 -0.024 0.000 1.001 5 S CA -0.493 57.696 58.200 -0.019 0.000 0.831 5 S CB 1.429 64.621 63.200 -0.013 0.000 0.941 5 S HN -0.130 8.168 8.310 -0.019 0.000 0.585 6 S N -0.643 115.044 115.700 -0.023 0.000 3.585 6 S HA -0.265 4.192 4.470 -0.023 0.000 0.638 6 S C -0.849 173.737 174.600 -0.023 0.000 2.340 6 S CA 0.617 58.801 58.200 -0.027 0.000 2.517 6 S CB 0.195 63.370 63.200 -0.042 0.000 0.329 6 S HN -0.227 8.072 8.310 -0.019 0.000 1.795 7 G N -0.525 108.259 108.800 -0.026 0.000 1.853 7 G HA2 -0.080 3.873 3.960 -0.011 0.000 0.225 7 G HA3 -0.080 3.881 3.960 0.003 0.000 0.225 7 G C -1.927 172.975 174.900 0.004 0.000 1.960 7 G CA -0.134 44.961 45.100 -0.008 0.000 0.909 7 G HN -0.092 8.177 8.290 -0.035 0.000 0.599 8 I N 2.688 123.261 120.570 0.004 0.000 2.392 8 I HA 0.128 4.317 4.170 0.032 0.000 0.295 8 I C -1.837 174.393 176.117 0.190 0.000 0.985 8 I CA -0.600 60.727 61.300 0.044 0.000 1.221 8 I CB 1.119 39.090 38.000 -0.047 0.000 1.366 8 I HN -0.130 8.061 8.210 -0.032 0.000 0.467 9 D N 4.851 125.333 120.400 0.137 0.000 2.636 9 D HA 0.115 4.854 4.640 0.164 0.000 0.275 9 D C -1.688 174.645 176.300 0.055 0.000 1.130 9 D CA -1.609 52.456 54.000 0.109 0.000 1.031 9 D CB 3.360 44.185 40.800 0.042 0.000 1.451 9 D HN -0.180 8.242 8.370 0.086 0.000 0.505 10 V N -0.590 119.314 119.914 -0.017 0.000 2.540 10 V HA -0.395 3.705 4.120 -0.033 0.000 0.297 10 V C 0.900 176.990 176.094 -0.006 0.000 1.024 10 V CA 2.069 64.348 62.300 -0.034 0.000 1.105 10 V CB -0.257 31.520 31.823 -0.075 0.000 0.938 10 V HN 0.089 8.247 8.190 -0.052 0.000 0.482 11 G N 7.440 116.241 108.800 0.002 0.000 2.255 11 G HA2 -0.391 3.614 3.960 0.011 0.000 0.239 11 G HA3 -0.391 3.575 3.960 0.009 0.000 0.239 11 G C -1.303 173.605 174.900 0.013 0.000 1.083 11 G CA -0.049 45.057 45.100 0.009 0.000 0.826 11 G HN 0.852 8.986 8.290 -0.004 0.154 0.493 12 C N -0.852 118.458 119.300 0.017 0.000 2.686 12 C HA 0.385 4.854 4.460 0.015 0.000 0.318 12 C C -2.012 172.989 174.990 0.019 0.000 1.160 12 C CA -3.699 55.330 59.018 0.019 0.000 1.396 12 C CB 3.187 30.942 27.740 0.024 0.000 1.924 12 C HN -0.388 7.936 8.230 0.017 -0.084 0.471 13 P HA 0.336 4.868 4.420 0.020 -0.100 0.281 13 P C -1.805 175.504 177.300 0.014 0.000 1.252 13 P CA -0.238 62.873 63.100 0.017 0.000 0.778 13 P CB -0.002 31.708 31.700 0.017 0.000 0.895 14 V N -4.183 115.742 119.914 0.019 0.000 3.077 14 V HA 0.661 4.968 4.120 0.003 -0.185 0.299 14 V C -1.540 174.568 176.094 0.025 0.000 1.276 14 V CA -3.013 59.293 62.300 0.010 0.000 0.993 14 V CB 3.731 35.550 31.823 -0.007 0.000 1.076 14 V HN 0.921 9.007 8.190 0.026 0.120 0.434 15 K N 3.391 123.800 120.400 0.015 0.000 2.297 15 K HA 0.067 4.508 4.320 0.058 -0.086 0.286 15 K C -0.605 176.006 176.600 0.019 0.000 1.053 15 K CA 0.110 56.413 56.287 0.026 0.000 0.940 15 K CB 0.345 32.846 32.500 0.002 0.000 1.019 15 K HN 0.054 8.201 8.250 0.001 0.103 0.475 16 V N 4.503 124.449 119.914 0.054 0.000 2.435 16 V HA 0.155 4.454 4.120 0.040 -0.155 0.290 16 V C -1.151 174.956 176.094 0.021 0.000 1.030 16 V CA -1.498 60.841 62.300 0.064 0.000 0.881 16 V CB 1.811 33.714 31.823 0.132 0.000 0.983 16 V HN 1.082 9.201 8.190 0.095 0.128 0.445 17 Q N 5.850 125.651 119.800 0.002 0.000 2.360 17 Q HA 0.183 4.593 4.340 -0.136 -0.152 0.254 17 Q C -0.215 175.799 176.000 0.023 0.000 0.975 17 Q CA -0.662 55.114 55.803 -0.045 0.000 0.912 17 Q CB 0.557 29.265 28.738 -0.051 0.000 1.212 17 Q HN 0.077 8.358 8.270 0.018 0.000 0.452 18 L N 6.867 128.103 121.223 0.023 0.000 2.127 18 L HA 0.001 4.435 4.340 0.156 0.000 0.203 18 L C 0.939 177.840 176.870 0.051 0.000 1.080 18 L CA 1.466 56.369 54.840 0.105 0.000 0.768 18 L CB 0.313 42.488 42.059 0.194 0.000 0.924 18 L HN 0.292 8.478 8.230 -0.073 0.000 0.444 19 R N -1.666 118.837 120.500 0.005 0.000 2.606 19 R HA 0.168 4.516 4.340 0.014 0.000 0.249 19 R C -1.041 175.250 176.300 -0.015 0.000 1.127 19 R CA -0.985 55.115 56.100 -0.000 0.000 1.133 19 R CB 2.027 32.324 30.300 -0.004 0.000 1.243 19 R HN -0.161 8.088 8.270 -0.035 0.000 0.558 20 S N 0.412 116.105 115.700 -0.011 0.000 3.072 20 S HA -0.013 4.449 4.470 -0.014 0.000 0.306 20 S C 0.116 174.701 174.600 -0.024 0.000 1.207 20 S CA 0.555 58.746 58.200 -0.015 0.000 1.008 20 S CB -1.160 62.035 63.200 -0.008 0.000 1.390 20 S HN 0.352 8.659 8.310 -0.006 0.000 0.523 21 G N 5.669 114.448 108.800 -0.036 0.000 2.333 21 G HA2 -0.306 3.623 3.960 -0.051 0.000 0.296 21 G HA3 -0.306 3.634 3.960 -0.033 0.000 0.296 21 G C -0.820 174.051 174.900 -0.048 0.000 1.059 21 G CA 0.756 45.831 45.100 -0.043 0.000 1.050 21 G HN -0.051 8.216 8.290 -0.037 0.000 0.508 22 E N -0.724 119.434 120.200 -0.069 0.000 2.378 22 E HA 0.014 4.335 4.350 -0.048 0.000 0.200 22 E C -0.376 176.153 176.600 -0.118 0.000 0.882 22 E CA 0.642 56.999 56.400 -0.072 0.000 1.061 22 E CB 1.685 31.351 29.700 -0.056 0.000 1.049 22 E HN 0.024 8.334 8.360 -0.083 0.000 0.494 23 E N -2.204 117.869 120.200 -0.211 0.000 2.748 23 E HA 0.039 4.261 4.350 -0.215 0.000 0.320 23 E C -2.382 173.896 176.600 -0.537 0.000 0.996 23 E CA -0.169 56.034 56.400 -0.329 0.000 0.835 23 E CB 1.939 31.426 29.700 -0.354 0.000 1.265 23 E HN -0.281 7.954 8.360 -0.210 0.000 0.420 24 K N 4.757 124.940 120.400 -0.361 0.000 2.253 24 K HA 0.309 4.561 4.320 -0.318 -0.122 0.277 24 K C -0.822 175.641 176.600 -0.230 0.000 1.053 24 K CA -1.033 55.083 56.287 -0.286 0.000 0.892 24 K CB 0.437 32.865 32.500 -0.119 0.000 1.102 24 K HN 0.152 8.260 8.250 -0.236 0.000 0.469 25 F N 4.150 124.120 119.950 0.034 0.000 2.410 25 F HA 0.243 4.785 4.527 0.025 0.000 0.348 25 F C -1.814 174.001 175.800 0.025 0.000 1.106 25 F CA -3.298 54.721 58.000 0.031 0.000 1.163 25 F CB -0.071 38.954 39.000 0.040 0.000 1.129 25 F HN 0.428 8.585 8.300 -0.239 0.000 0.516 26 P HA 0.064 4.683 4.420 0.087 -0.147 0.275 26 P C -1.093 176.266 177.300 0.097 0.000 1.228 26 P CA -0.620 62.549 63.100 0.114 0.000 0.786 26 P CB 0.933 32.684 31.700 0.085 0.000 0.927 27 G N -1.931 106.908 108.800 0.066 0.000 2.667 27 G HA2 0.324 4.333 3.960 0.041 0.000 0.294 27 G HA3 0.324 4.382 3.960 0.052 -0.067 0.294 27 G C -3.090 171.827 174.900 0.028 0.000 1.467 27 G CA 0.208 45.336 45.100 0.046 0.000 0.852 27 G HN -0.168 8.056 8.290 0.056 0.099 0.521 28 V N 1.569 121.494 119.914 0.018 0.000 2.509 28 V HA 0.378 4.614 4.120 0.015 -0.107 0.284 28 V C -0.337 175.751 176.094 -0.009 0.000 1.047 28 V CA -2.013 60.294 62.300 0.011 0.000 0.952 28 V CB 2.690 34.521 31.823 0.014 0.000 0.988 28 V HN -0.259 7.943 8.190 0.020 0.000 0.469 29 V N 9.761 129.671 119.914 -0.005 0.000 2.585 29 V HA 0.007 4.284 4.120 -0.068 -0.198 0.296 29 V C 0.807 176.862 176.094 -0.064 0.000 1.035 29 V CA 1.113 63.394 62.300 -0.032 0.000 1.084 29 V CB -0.985 30.857 31.823 0.031 0.000 0.953 29 V HN 0.801 8.934 8.190 0.012 0.064 0.483 30 R N 6.583 126.982 120.500 -0.167 0.000 2.257 30 R HA 0.314 4.649 4.340 -0.009 0.000 0.195 30 R C -0.653 175.621 176.300 -0.042 0.000 0.921 30 R CA -0.335 55.700 56.100 -0.108 0.000 1.069 30 R CB 1.723 31.963 30.300 -0.099 0.000 1.115 30 R HN 1.118 9.079 8.270 -0.295 0.132 0.571 31 F N -2.229 117.482 119.950 -0.399 0.000 2.711 31 F HA 0.118 4.582 4.527 -0.106 0.000 0.313 31 F C -2.561 173.170 175.800 -0.116 0.000 1.141 31 F CA -0.853 57.024 58.000 -0.205 0.000 0.941 31 F CB 3.683 42.611 39.000 -0.120 0.000 1.349 31 F HN -0.693 7.394 8.300 -0.355 0.000 0.464 32 R N 2.650 122.766 120.500 -0.640 0.000 2.523 32 R HA 0.585 4.941 4.340 -0.246 -0.164 0.278 32 R C -2.159 173.817 176.300 -0.540 0.000 1.150 32 R CA -0.944 54.824 56.100 -0.554 0.000 0.987 32 R CB 2.620 32.406 30.300 -0.856 0.000 1.232 32 R HN 0.187 7.333 8.270 -1.874 0.000 0.424 33 G N 6.857 115.512 108.800 -0.242 0.000 2.443 33 G HA2 0.080 3.928 3.960 -0.187 0.000 0.303 33 G HA3 0.080 4.027 3.960 -0.021 0.000 0.303 33 G C -3.101 171.756 174.900 -0.073 0.000 1.613 33 G CA 0.292 45.311 45.100 -0.136 0.000 0.879 33 G HN 0.649 8.736 8.290 -0.157 0.108 0.632 34 P HA -0.054 4.530 4.420 0.274 0.000 0.281 34 P C -1.006 176.299 177.300 0.008 0.000 1.274 34 P CA -0.123 63.042 63.100 0.108 0.000 0.794 34 P CB 0.871 32.606 31.700 0.058 0.000 1.201 35 L N -3.468 117.789 121.223 0.056 0.000 2.230 35 L HA 0.027 4.240 4.340 -0.212 0.000 0.164 35 L C 0.049 176.909 176.870 -0.017 0.000 1.237 35 L CA 0.640 55.377 54.840 -0.171 0.000 1.030 35 L CB 0.188 41.841 42.059 -0.676 0.000 2.103 35 L HN 0.238 8.596 8.230 0.213 0.000 0.490 36 L N -1.533 119.746 121.223 0.093 0.000 2.543 36 L HA -0.026 4.353 4.340 0.066 0.000 0.231 36 L C 0.183 177.098 176.870 0.076 0.000 1.194 36 L CA -0.192 54.705 54.840 0.095 0.000 0.823 36 L CB 0.433 42.575 42.059 0.139 0.000 1.374 36 L HN -0.373 7.987 8.230 0.216 0.000 0.507 37 A N -0.684 122.172 122.820 0.060 0.000 2.768 37 A HA 0.197 4.543 4.320 0.043 0.000 0.298 37 A C -1.159 176.448 177.584 0.037 0.000 1.159 37 A CA 0.008 52.071 52.037 0.043 0.000 0.783 37 A CB 0.461 19.480 19.000 0.032 0.000 1.333 37 A HN -0.022 8.165 8.150 0.061 0.000 0.412 38 E N -0.255 119.967 120.200 0.037 0.000 2.586 38 E HA -0.414 3.953 4.350 0.027 0.000 0.259 38 E C -0.453 176.166 176.600 0.032 0.000 1.107 38 E CA 1.063 57.480 56.400 0.029 0.000 0.754 38 E CB -0.883 28.830 29.700 0.022 0.000 1.335 38 E HN 0.321 8.705 8.360 0.040 0.000 0.411 39 R N -3.173 117.353 120.500 0.044 0.000 2.195 39 R HA 0.114 4.476 4.340 0.035 0.000 0.197 39 R C 0.393 176.721 176.300 0.047 0.000 0.990 39 R CA 1.318 57.444 56.100 0.045 0.000 1.048 39 R CB 0.583 30.916 30.300 0.054 0.000 0.997 39 R HN 0.121 8.402 8.270 0.053 0.021 0.502 40 T N -2.159 112.429 114.554 0.056 0.000 3.550 40 T HA 0.093 4.468 4.350 0.042 0.000 0.261 40 T C -1.283 173.442 174.700 0.040 0.000 0.990 40 T CA 0.148 62.280 62.100 0.053 0.000 1.142 40 T CB 2.313 71.227 68.868 0.076 0.000 1.173 40 T HN -0.265 8.012 8.240 0.062 0.000 0.405 41 V N 0.856 120.797 119.914 0.045 0.000 2.924 41 V HA 0.322 4.449 4.120 0.012 0.000 0.300 41 V C -2.110 173.989 176.094 0.008 0.000 1.227 41 V CA -1.187 61.123 62.300 0.017 0.000 0.954 41 V CB 2.668 34.490 31.823 -0.001 0.000 1.055 41 V HN -0.507 7.723 8.190 0.068 0.000 0.429 42 S N 7.441 123.139 115.700 -0.004 0.000 2.701 42 S HA 0.225 4.699 4.470 0.008 0.000 0.317 42 S C -0.416 174.159 174.600 -0.040 0.000 1.149 42 S CA 0.450 58.646 58.200 -0.008 0.000 1.052 42 S CB -0.361 62.838 63.200 -0.002 0.000 1.257 42 S HN 0.288 8.595 8.310 -0.003 0.000 0.532 43 G N 3.217 111.968 108.800 -0.081 0.000 2.740 43 G HA2 0.305 4.215 3.960 -0.083 0.000 0.296 43 G HA3 0.305 4.136 3.960 -0.215 0.000 0.296 43 G C -2.023 172.757 174.900 -0.199 0.000 1.439 43 G CA -0.090 44.921 45.100 -0.148 0.000 1.066 43 G HN -0.567 7.687 8.290 -0.061 0.000 0.527 44 I N 2.420 122.955 120.570 -0.058 0.000 2.496 44 I HA 0.037 4.217 4.170 0.017 0.000 0.285 44 I C -1.257 174.906 176.117 0.076 0.000 1.080 44 I CA 0.025 61.344 61.300 0.032 0.000 1.404 44 I CB 0.661 38.737 38.000 0.128 0.000 1.403 44 I HN 0.227 8.435 8.210 -0.002 0.000 0.539 45 F N 5.959 125.953 119.950 0.074 0.000 2.396 45 F HA 0.155 4.985 4.527 0.337 -0.102 0.343 45 F C -0.735 175.274 175.800 0.348 0.000 1.104 45 F CA -0.179 57.936 58.000 0.192 0.000 1.161 45 F CB 1.242 40.138 39.000 -0.174 0.000 1.146 45 F HN 0.234 8.584 8.300 0.225 0.085 0.522 46 F N 2.702 122.953 119.950 0.502 0.000 2.403 46 F HA 0.345 5.156 4.527 0.321 -0.091 0.355 46 F C 0.542 176.445 175.800 0.170 0.000 1.119 46 F CA -1.860 56.336 58.000 0.327 0.000 1.007 46 F CB 1.605 40.671 39.000 0.109 0.000 1.194 46 F HN 0.803 9.558 8.300 0.863 0.063 0.443 47 G N 4.455 113.167 108.800 -0.146 0.000 2.356 47 G HA2 0.113 3.345 3.960 -1.578 0.000 0.273 47 G HA3 0.113 2.918 3.960 -1.925 0.000 0.273 47 G C -1.904 172.637 174.900 -0.597 0.000 1.213 47 G CA 0.252 44.621 45.100 -1.219 0.000 0.955 47 G HN 0.923 9.219 8.290 0.196 0.113 0.454 48 V N 6.053 125.729 119.914 -0.398 0.000 2.656 48 V HA 0.412 4.606 4.120 -0.151 -0.164 0.307 48 V C -1.702 174.340 176.094 -0.085 0.000 1.051 48 V CA -2.273 59.934 62.300 -0.156 0.000 0.893 48 V CB 3.504 35.315 31.823 -0.020 0.000 0.999 48 V HN 1.171 8.995 8.190 -0.413 0.118 0.426 49 E N 5.843 126.029 120.200 -0.024 0.000 2.130 49 E HA 0.175 4.725 4.350 0.050 -0.170 0.284 49 E C -0.474 176.142 176.600 0.026 0.000 1.018 49 E CA -1.880 54.538 56.400 0.029 0.000 0.817 49 E CB 1.512 31.242 29.700 0.051 0.000 1.078 49 E HN 0.461 8.689 8.360 -0.032 0.113 0.396 50 L N 6.177 127.415 121.223 0.024 0.000 2.540 50 L HA -0.204 4.292 4.340 0.061 -0.120 0.276 50 L C 0.170 177.039 176.870 -0.001 0.000 1.212 50 L CA 1.409 56.262 54.840 0.021 0.000 0.893 50 L CB -0.217 41.831 42.059 -0.017 0.000 1.138 50 L HN 0.410 8.535 8.230 0.019 0.117 0.491 51 L N 3.390 124.619 121.223 0.011 0.000 2.543 51 L HA -0.033 4.308 4.340 0.001 0.000 0.231 51 L C 0.595 177.448 176.870 -0.028 0.000 1.194 51 L CA -0.708 54.133 54.840 0.002 0.000 0.823 51 L CB 1.706 43.779 42.059 0.024 0.000 1.374 51 L HN 0.446 8.701 8.230 0.041 0.000 0.507 52 E N -2.033 118.155 120.200 -0.020 0.000 2.219 52 E HA -0.412 3.912 4.350 -0.043 0.000 0.198 52 E C 2.079 178.651 176.600 -0.046 0.000 0.998 52 E CA 2.811 59.192 56.400 -0.032 0.000 0.818 52 E CB -0.293 29.398 29.700 -0.015 0.000 0.741 52 E HN 0.222 8.578 8.360 -0.007 0.000 0.477 53 E N 1.031 121.218 120.200 -0.022 0.000 2.017 53 E HA -0.187 4.163 4.350 0.001 0.000 0.193 53 E C 0.931 177.456 176.600 -0.124 0.000 0.997 53 E CA 1.840 58.237 56.400 -0.005 0.000 0.804 53 E CB -0.099 29.649 29.700 0.080 0.000 0.757 53 E HN 0.247 8.576 8.360 -0.001 0.031 0.448 54 G N -3.564 105.092 108.800 -0.239 0.000 3.936 54 G HA2 0.235 3.459 3.960 -1.227 0.000 0.296 54 G HA3 0.235 3.437 3.960 -1.264 0.000 0.296 54 G C -1.795 172.778 174.900 -0.545 0.000 1.121 54 G CA -1.056 43.513 45.100 -0.885 0.000 0.899 54 G HN -0.345 7.892 8.290 -0.088 0.000 0.542 55 R N -0.001 120.332 120.500 -0.279 0.000 2.537 55 R HA -0.364 3.894 4.340 -0.137 0.000 0.280 55 R C 0.881 177.079 176.300 -0.170 0.000 1.058 55 R CA 1.386 57.385 56.100 -0.169 0.000 1.057 55 R CB 0.164 30.404 30.300 -0.100 0.000 0.973 55 R HN -1.042 6.917 8.270 -0.225 0.176 0.438 56 G N 6.135 114.864 108.800 -0.117 0.000 2.207 56 G HA2 -0.302 3.680 3.960 -0.055 0.000 0.216 56 G HA3 -0.302 3.609 3.960 -0.082 0.000 0.216 56 G C -0.534 174.325 174.900 -0.068 0.000 1.053 56 G CA 0.052 45.103 45.100 -0.082 0.000 0.764 56 G HN 0.223 8.456 8.290 -0.095 0.000 0.495 57 Q N -2.735 117.033 119.800 -0.052 0.000 2.074 57 Q HA 0.220 4.599 4.340 0.065 0.000 0.265 57 Q C -1.208 174.868 176.000 0.126 0.000 0.855 57 Q CA -1.032 54.794 55.803 0.039 0.000 1.083 57 Q CB 1.255 30.001 28.738 0.014 0.000 1.260 57 Q HN -0.266 7.966 8.270 -0.064 0.000 0.427 58 G N -1.450 107.384 108.800 0.057 0.000 2.389 58 G HA2 0.357 4.294 3.960 -0.039 0.000 0.328 58 G HA3 0.357 4.337 3.960 -0.087 -0.072 0.328 58 G C -0.699 174.233 174.900 0.052 0.000 1.133 58 G CA -0.862 44.230 45.100 -0.014 0.000 0.891 58 G HN -0.846 7.375 8.290 0.020 0.080 0.485 59 F N 0.540 120.544 119.950 0.089 0.000 2.480 59 F HA 0.382 4.929 4.527 0.034 0.000 0.280 59 F C 0.767 176.595 175.800 0.047 0.000 1.002 59 F CA -0.071 57.967 58.000 0.062 0.000 1.325 59 F CB 0.015 39.063 39.000 0.080 0.000 1.134 59 F HN -0.151 7.621 8.300 -0.880 0.000 0.646 60 T N 2.435 116.820 114.554 -0.281 0.000 2.746 60 T HA -0.318 4.147 4.350 0.094 -0.058 0.267 60 T C 0.785 175.407 174.700 -0.131 0.000 1.039 60 T CA 2.907 64.985 62.100 -0.036 0.000 1.142 60 T CB 0.061 69.017 68.868 0.147 0.000 0.866 60 T HN -0.128 7.336 8.240 -1.294 0.000 0.444 61 D N -0.307 119.957 120.400 -0.227 0.000 2.870 61 D HA -0.345 4.154 4.640 -0.234 0.000 0.228 61 D C -0.361 175.668 176.300 -0.452 0.000 1.147 61 D CA 1.556 55.403 54.000 -0.255 0.000 0.757 61 D CB -0.668 40.039 40.800 -0.155 0.000 1.091 61 D HN -0.360 7.843 8.370 -0.279 0.000 0.429 62 G N -6.209 102.096 108.800 -0.826 0.000 2.241 62 G HA2 -0.367 1.439 3.960 -3.552 0.000 0.244 62 G HA3 -0.367 3.002 3.960 -1.101 -0.070 0.244 62 G C -1.679 172.860 174.900 -0.601 0.000 0.998 62 G CA 0.323 44.554 45.100 -1.447 0.000 0.621 62 G HN -0.155 7.725 8.290 -0.641 0.025 0.519 63 V N 0.546 120.308 119.914 -0.252 0.000 2.555 63 V HA 0.464 4.710 4.120 -0.043 -0.152 0.302 63 V C -3.101 173.050 176.094 0.096 0.000 1.038 63 V CA -2.157 60.106 62.300 -0.061 0.000 0.887 63 V CB 2.887 34.659 31.823 -0.086 0.000 0.991 63 V HN -0.508 7.333 8.190 -0.254 0.197 0.434 64 Y N 7.248 127.553 120.300 0.008 0.000 2.327 64 Y HA 0.290 4.876 4.550 0.060 0.000 0.325 64 Y C -0.922 174.970 175.900 -0.013 0.000 0.999 64 Y CA -1.025 57.091 58.100 0.027 0.000 1.195 64 Y CB 1.790 40.262 38.460 0.021 0.000 1.132 64 Y HN 0.808 9.068 8.280 0.164 0.118 0.455 65 Q N 7.468 127.180 119.800 -0.147 0.000 2.494 65 Q HA -0.448 3.818 4.340 -0.124 0.000 0.266 65 Q C -0.316 175.671 176.000 -0.021 0.000 1.053 65 Q CA 0.854 56.611 55.803 -0.077 0.000 1.029 65 Q CB -1.140 27.600 28.738 0.002 0.000 1.423 65 Q HN 1.088 9.174 8.270 -0.307 0.000 0.516 66 G N -4.999 103.787 108.800 -0.024 0.000 2.279 66 G HA2 -0.448 3.494 3.960 -0.030 0.000 0.223 66 G HA3 -0.448 3.502 3.960 -0.017 0.000 0.223 66 G C -0.907 173.987 174.900 -0.009 0.000 1.015 66 G CA -0.251 44.838 45.100 -0.019 0.000 0.621 66 G HN 0.153 8.393 8.290 -0.037 0.028 0.506 67 K N 3.896 124.305 120.400 0.015 0.000 2.310 67 K HA -0.007 4.307 4.320 -0.010 0.000 0.290 67 K C -1.061 175.536 176.600 -0.004 0.000 1.077 67 K CA -0.898 55.393 56.287 0.007 0.000 0.922 67 K CB 0.494 33.005 32.500 0.018 0.000 1.057 67 K HN -0.530 7.572 8.250 0.036 0.169 0.479 68 Q N 7.413 127.187 119.800 -0.043 0.000 2.452 68 Q HA -0.013 4.406 4.340 -0.090 -0.133 0.230 68 Q C -0.373 175.560 176.000 -0.111 0.000 1.180 68 Q CA -0.040 55.713 55.803 -0.083 0.000 0.914 68 Q CB -0.997 27.685 28.738 -0.092 0.000 1.408 68 Q HN 0.704 8.949 8.270 -0.041 0.000 0.520 69 L N 4.183 125.349 121.223 -0.095 0.000 2.044 69 L HA -0.202 3.859 4.340 -0.464 0.000 0.205 69 L C 0.143 176.866 176.870 -0.244 0.000 1.075 69 L CA 1.569 56.228 54.840 -0.302 0.000 0.747 69 L CB 0.724 42.688 42.059 -0.157 0.000 0.903 69 L HN -0.054 8.175 8.230 -0.002 0.000 0.435 70 F N -8.092 111.710 119.950 -0.247 0.000 2.664 70 F HA 0.220 4.675 4.527 -0.121 0.000 0.317 70 F C -2.400 173.350 175.800 -0.083 0.000 1.108 70 F CA -3.513 54.405 58.000 -0.136 0.000 0.957 70 F CB 1.914 40.873 39.000 -0.067 0.000 1.365 70 F HN -0.671 7.607 8.300 -0.036 0.000 0.475 71 Q N 1.271 121.019 119.800 -0.087 0.000 2.316 71 Q HA 0.169 4.319 4.340 -0.315 0.000 0.264 71 Q C -1.826 174.104 176.000 -0.117 0.000 0.987 71 Q CA -0.546 55.148 55.803 -0.180 0.000 0.852 71 Q CB 1.821 30.517 28.738 -0.069 0.000 1.287 71 Q HN 0.161 8.510 8.270 0.131 0.000 0.448 72 C N 3.089 122.264 119.300 -0.208 0.000 3.323 72 C HA 0.180 4.628 4.460 -0.019 0.000 0.324 72 C C -1.711 173.218 174.990 -0.101 0.000 1.428 72 C CA -1.231 57.730 59.018 -0.096 0.000 1.368 72 C CB 2.257 29.968 27.740 -0.049 0.000 1.731 72 C HN 0.639 8.696 8.230 -0.289 0.000 0.455 73 D N 1.249 121.614 120.400 -0.058 0.000 2.346 73 D HA -0.062 4.545 4.640 -0.056 0.000 0.249 73 D C -0.730 175.528 176.300 -0.070 0.000 1.308 73 D CA 1.334 55.301 54.000 -0.055 0.000 0.987 73 D CB 0.907 41.685 40.800 -0.036 0.000 1.114 73 D HN 0.082 8.433 8.370 -0.031 0.000 0.529 74 E N -1.114 119.052 120.200 -0.057 0.000 2.299 74 E HA -0.317 4.194 4.350 -0.067 -0.201 0.272 74 E C 0.059 176.629 176.600 -0.049 0.000 1.043 74 E CA 1.475 57.842 56.400 -0.055 0.000 0.895 74 E CB 0.281 29.956 29.700 -0.042 0.000 1.011 74 E HN 0.171 8.502 8.360 -0.048 0.000 0.432 75 D N 4.178 124.547 120.400 -0.052 0.000 2.718 75 D HA -0.354 4.351 4.640 -0.033 -0.085 0.242 75 D C -1.443 174.830 176.300 -0.045 0.000 1.123 75 D CA 1.900 55.878 54.000 -0.037 0.000 0.690 75 D CB -1.968 38.821 40.800 -0.018 0.000 1.059 75 D HN 0.468 9.082 8.370 -0.063 -0.282 0.429 76 C N -3.750 115.516 119.300 -0.057 0.000 2.904 76 C HA 0.178 4.617 4.460 -0.035 0.000 0.524 76 C C 0.072 175.052 174.990 -0.017 0.000 1.313 76 C CA 0.302 59.299 59.018 -0.035 0.000 2.614 76 C CB 2.669 30.394 27.740 -0.025 0.000 3.335 76 C HN -0.311 7.873 8.230 -0.077 0.000 0.519 77 G N -0.345 108.444 108.800 -0.019 0.000 2.441 77 G HA2 0.113 4.337 3.960 0.252 0.000 0.243 77 G HA3 0.113 4.161 3.960 0.147 0.000 0.243 77 G C -2.317 172.527 174.900 -0.093 0.000 1.281 77 G CA 0.908 46.081 45.100 0.122 0.000 0.854 77 G HN -0.081 8.165 8.290 -0.074 0.000 0.560 78 V N -1.569 118.270 119.914 -0.125 0.000 3.000 78 V HA 0.384 4.045 4.120 -0.765 0.000 0.300 78 V C -2.339 173.663 176.094 -0.153 0.000 1.251 78 V CA -1.404 60.716 62.300 -0.300 0.000 0.972 78 V CB 3.800 35.581 31.823 -0.071 0.000 1.065 78 V HN -0.314 7.816 8.190 -0.101 0.000 0.431 79 F N 3.493 123.578 119.950 0.226 0.000 2.458 79 F HA 0.567 5.357 4.527 0.261 -0.106 0.336 79 F C 0.015 176.169 175.800 0.590 0.000 1.114 79 F CA -1.029 57.199 58.000 0.379 0.000 0.987 79 F CB 2.443 41.618 39.000 0.292 0.000 1.130 79 F HN -0.066 8.454 8.300 0.366 0.000 0.458 80 V N -2.624 117.712 119.914 0.702 0.000 3.204 80 V HA 0.336 4.733 4.120 0.461 0.000 0.298 80 V C -1.722 174.519 176.094 0.245 0.000 1.328 80 V CA -2.912 59.647 62.300 0.430 0.000 1.035 80 V CB 3.922 35.914 31.823 0.282 0.000 1.095 80 V HN 0.047 8.616 8.190 0.695 0.038 0.442 81 A N 0.343 123.163 122.820 0.000 0.000 2.425 81 A HA 0.350 4.942 4.320 0.005 -0.268 0.242 81 A C 0.869 178.316 177.584 -0.229 0.000 1.077 81 A CA -0.535 51.443 52.037 -0.098 0.000 0.781 81 A CB 0.847 19.744 19.000 -0.173 0.000 1.020 81 A HN 0.119 8.250 8.150 -0.032 0.000 0.494 82 L N 0.474 121.397 121.223 -0.499 0.000 2.043 82 L HA -0.403 3.379 4.340 -0.931 0.000 0.212 82 L C 1.310 177.987 176.870 -0.321 0.000 1.075 82 L CA 3.606 58.039 54.840 -0.677 0.000 0.752 82 L CB -0.065 41.587 42.059 -0.678 0.000 0.891 82 L HN 0.851 8.838 8.230 -0.406 0.000 0.432 83 D N -5.008 115.266 120.400 -0.211 0.000 2.221 83 D HA -0.350 4.214 4.640 -0.127 0.000 0.204 83 D C 0.532 176.768 176.300 -0.106 0.000 0.982 83 D CA 2.335 56.255 54.000 -0.133 0.000 0.857 83 D CB -1.142 39.599 40.800 -0.099 0.000 0.934 83 D HN 0.336 8.578 8.370 -0.206 0.005 0.475 84 K N -2.865 117.474 120.400 -0.103 0.000 2.228 84 K HA -0.046 4.247 4.320 -0.044 0.000 0.202 84 K C 0.202 176.769 176.600 -0.055 0.000 1.051 84 K CA 0.758 57.013 56.287 -0.053 0.000 0.960 84 K CB 0.535 33.031 32.500 -0.006 0.000 0.743 84 K HN -0.234 7.771 8.250 -0.128 0.169 0.458 85 L N -1.968 119.194 121.223 -0.101 0.000 2.418 85 L HA 0.179 4.687 4.340 -0.040 -0.191 0.265 85 L C -0.128 176.692 176.870 -0.084 0.000 1.143 85 L CA -0.708 54.079 54.840 -0.089 0.000 0.809 85 L CB 0.910 42.880 42.059 -0.148 0.000 1.124 85 L HN -0.544 7.437 8.230 -0.159 0.154 0.456 86 E N 1.175 121.344 120.200 -0.053 0.000 2.186 86 E HA 0.186 4.502 4.350 -0.056 0.000 0.255 86 E C -1.274 175.306 176.600 -0.035 0.000 0.881 86 E CA -1.913 54.460 56.400 -0.045 0.000 0.752 86 E CB 2.733 32.414 29.700 -0.033 0.000 1.176 86 E HN -0.101 8.318 8.360 -0.035 -0.079 0.421 87 L N 7.625 128.823 121.223 -0.041 0.000 2.584 87 L HA -0.142 4.183 4.340 -0.026 0.000 0.272 87 L C -0.876 175.984 176.870 -0.017 0.000 1.195 87 L CA 0.957 55.779 54.840 -0.029 0.000 0.920 87 L CB 0.316 42.355 42.059 -0.033 0.000 1.173 87 L HN 0.511 8.710 8.230 -0.053 0.000 0.489 88 I N 6.899 127.464 120.570 -0.008 0.000 2.441 88 I HA 0.173 4.341 4.170 -0.005 0.000 0.295 88 I C -0.187 175.930 176.117 -0.001 0.000 0.994 88 I CA -0.857 60.442 61.300 -0.003 0.000 1.144 88 I CB 1.630 39.633 38.000 0.005 0.000 1.314 88 I HN -0.123 8.083 8.210 -0.006 0.000 0.445 89 E N 6.627 126.827 120.200 -0.001 0.000 2.392 89 E HA -0.063 4.286 4.350 -0.001 0.000 0.264 89 E C -0.463 176.139 176.600 0.002 0.000 1.024 89 E CA 0.650 57.050 56.400 -0.000 0.000 0.903 89 E CB 0.606 30.305 29.700 -0.001 0.000 0.963 89 E HN 0.254 8.613 8.360 -0.002 0.000 0.432 90 S N 1.625 117.327 115.700 0.003 0.000 2.582 90 S HA 0.048 4.521 4.470 0.005 0.000 0.249 90 S C -1.150 173.452 174.600 0.004 0.000 1.072 90 S CA 0.007 58.210 58.200 0.004 0.000 1.115 90 S CB 0.013 63.216 63.200 0.004 0.000 0.790 90 S HN 0.239 8.550 8.310 0.001 0.000 0.459 91 G N 1.675 110.477 108.800 0.003 0.000 4.566 91 G HA2 0.225 4.187 3.960 0.003 0.000 0.307 91 G HA3 0.225 4.186 3.960 0.002 0.000 0.307 91 G C -1.865 173.037 174.900 0.003 0.000 1.383 91 G CA -1.129 43.973 45.100 0.003 0.000 0.910 91 G HN -0.322 7.872 8.290 0.003 0.098 0.538 92 P HA -0.164 4.259 4.420 0.005 0.000 0.216 92 P C -0.267 177.036 177.300 0.004 0.000 1.153 92 P CA 0.681 63.784 63.100 0.005 0.000 0.858 92 P CB 0.405 32.108 31.700 0.006 0.000 0.789 93 S N -0.936 114.766 115.700 0.004 0.000 2.422 93 S HA 0.147 4.619 4.470 0.003 0.000 0.308 93 S C -0.922 173.679 174.600 0.002 0.000 1.097 93 S CA -0.670 57.532 58.200 0.003 0.000 1.099 93 S CB 0.819 64.021 63.200 0.003 0.000 0.976 93 S HN -0.456 7.846 8.310 0.004 0.010 0.471 94 S N 5.506 121.207 115.700 0.002 0.000 2.614 94 S HA 0.229 4.699 4.470 0.001 0.000 0.275 94 S C -0.809 173.792 174.600 0.001 0.000 1.161 94 S CA 0.166 58.366 58.200 0.001 0.000 0.969 94 S CB 1.342 64.542 63.200 0.001 0.000 1.059 94 S HN 0.325 8.636 8.310 0.002 0.000 0.482 95 G N 0.000 108.801 108.800 0.001 0.000 5.446 95 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 95 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 95 G CA 0.000 45.100 45.100 0.001 0.000 0.502 95 G HN 0.000 8.291 8.290 0.001 0.000 0.925