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 2e3l_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLRK AVEDYFCFCY GKALGTTVMV PVPYEKMLRD QSAVVVQGLP DATA SEQUENCE EGVAFQHPEN YDLATLKWIL ENKAGISFII NRPFLGPESQ LGGSGPSSG 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 3.973 3.960 0.022 0.000 0.244 1 G C 0.000 174.917 174.900 0.028 0.000 0.946 1 G CA 0.000 45.114 45.100 0.023 0.000 0.502 2 S N 0.952 116.672 115.700 0.033 0.000 2.426 2 S HA 0.446 4.939 4.470 0.039 0.000 0.236 2 S C -1.027 173.593 174.600 0.033 0.000 1.368 2 S CA 0.009 58.233 58.200 0.040 0.000 1.154 2 S CB -0.193 63.040 63.200 0.054 0.000 1.037 2 S HN -0.011 8.319 8.310 0.033 0.000 0.481 3 S N 3.723 119.438 115.700 0.024 0.000 2.681 3 S HA 0.148 4.624 4.470 0.010 0.000 0.299 3 S C -1.695 172.910 174.600 0.009 0.000 1.113 3 S CA -0.505 57.702 58.200 0.012 0.000 1.013 3 S CB 1.734 64.938 63.200 0.007 0.000 1.076 3 S HN 0.135 8.459 8.310 0.024 0.000 0.534 4 G N -0.804 107.992 108.800 -0.008 0.000 1.985 4 G HA2 0.094 4.051 3.960 -0.005 0.000 0.303 4 G HA3 0.094 4.168 3.960 -0.008 -0.119 0.303 4 G C -1.215 173.664 174.900 -0.036 0.000 1.730 4 G CA 0.392 45.484 45.100 -0.013 0.000 1.057 4 G HN -0.093 8.187 8.290 -0.017 0.000 0.515 5 S N 2.308 117.990 115.700 -0.030 0.000 3.624 5 S HA 0.165 4.601 4.470 -0.056 0.000 0.244 5 S C -0.324 174.255 174.600 -0.034 0.000 1.115 5 S CA -0.176 58.000 58.200 -0.040 0.000 0.820 5 S CB 0.970 64.148 63.200 -0.036 0.000 0.964 5 S HN 0.037 8.335 8.310 -0.020 0.000 0.508 6 S N 1.710 117.396 115.700 -0.023 0.000 2.603 6 S HA 0.119 4.575 4.470 -0.023 0.000 0.268 6 S C 0.085 174.676 174.600 -0.015 0.000 1.317 6 S CA -0.096 58.092 58.200 -0.019 0.000 1.012 6 S CB 0.548 63.740 63.200 -0.013 0.000 0.926 6 S HN -0.298 8.001 8.310 -0.019 0.000 0.539 7 G N 0.784 109.576 108.800 -0.013 0.000 2.733 7 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.686 7 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.686 7 G C -0.449 174.444 174.900 -0.012 0.000 1.373 7 G CA -0.631 44.464 45.100 -0.008 0.000 0.838 7 G HN -0.156 8.126 8.290 -0.015 0.000 0.588 8 L N 1.089 122.309 121.223 -0.005 0.000 2.296 8 L HA 0.035 4.361 4.340 -0.023 0.000 0.193 8 L C 1.408 178.281 176.870 0.004 0.000 1.123 8 L CA 1.686 56.522 54.840 -0.006 0.000 0.805 8 L CB 0.357 42.419 42.059 0.004 0.000 1.004 8 L HN -0.030 8.201 8.230 0.003 0.000 0.478 9 R N -0.306 120.207 120.500 0.022 0.000 2.159 9 R HA -0.422 3.947 4.340 0.050 0.000 0.249 9 R C 2.177 178.488 176.300 0.018 0.000 1.136 9 R CA 3.674 59.792 56.100 0.030 0.000 0.951 9 R CB -0.641 29.677 30.300 0.030 0.000 0.876 9 R HN 0.043 8.328 8.270 0.024 0.000 0.440 10 K N -2.767 117.642 120.400 0.015 0.000 2.009 10 K HA -0.260 4.077 4.320 0.029 0.000 0.210 10 K C 1.491 178.097 176.600 0.011 0.000 1.049 10 K CA 2.887 59.185 56.287 0.018 0.000 0.929 10 K CB -0.625 31.884 32.500 0.015 0.000 0.714 10 K HN 0.150 8.408 8.250 0.013 0.000 0.440 11 A N -0.893 121.921 122.820 -0.011 0.000 1.915 11 A HA -0.372 3.928 4.320 -0.033 0.000 0.220 11 A C 2.142 179.705 177.584 -0.035 0.000 1.198 11 A CA 3.095 55.111 52.037 -0.034 0.000 0.647 11 A CB -0.972 17.992 19.000 -0.059 0.000 0.825 11 A HN -0.494 7.588 8.150 -0.012 0.060 0.456 12 V N -3.203 116.679 119.914 -0.052 0.000 2.332 12 V HA -0.554 3.440 4.120 -0.212 0.000 0.248 12 V C 2.009 178.040 176.094 -0.105 0.000 1.055 12 V CA 5.073 67.290 62.300 -0.138 0.000 1.038 12 V CB -0.921 30.865 31.823 -0.063 0.000 0.651 12 V HN 0.458 8.638 8.190 -0.032 -0.009 0.450 13 E N 0.410 120.649 120.200 0.066 0.000 2.028 13 E HA -0.294 4.309 4.350 0.422 0.000 0.190 13 E C 2.347 179.047 176.600 0.167 0.000 0.984 13 E CA 3.275 59.791 56.400 0.195 0.000 0.800 13 E CB -0.346 29.423 29.700 0.115 0.000 0.758 13 E HN -0.359 7.916 8.360 0.040 0.109 0.448 14 D N -0.741 119.715 120.400 0.093 0.000 2.228 14 D HA -0.289 4.403 4.640 0.087 0.000 0.203 14 D C 1.940 178.297 176.300 0.095 0.000 0.988 14 D CA 3.241 57.283 54.000 0.070 0.000 0.864 14 D CB 0.061 40.864 40.800 0.005 0.000 0.928 14 D HN 0.548 8.826 8.370 0.060 0.127 0.469 15 Y N 1.095 121.359 120.300 -0.061 0.000 2.138 15 Y HA -0.315 4.212 4.550 -0.038 0.000 0.286 15 Y C 1.619 177.565 175.900 0.075 0.000 1.115 15 Y CA 2.999 61.063 58.100 -0.059 0.000 1.105 15 Y CB 0.136 38.466 38.460 -0.216 0.000 1.004 15 Y HN -0.307 7.923 8.280 0.138 0.133 0.494 16 F N -1.783 118.059 119.950 -0.181 0.000 2.135 16 F HA -0.443 3.732 4.527 -0.587 0.000 0.300 16 F C 2.168 177.784 175.800 -0.305 0.000 1.074 16 F CA 3.903 61.713 58.000 -0.315 0.000 1.262 16 F CB -1.360 37.626 39.000 -0.023 0.000 1.013 16 F HN -0.004 8.204 8.300 -0.153 0.000 0.489 17 C N -1.235 118.127 119.300 0.103 0.000 2.455 17 C HA -0.426 4.184 4.460 0.107 -0.085 0.281 17 C C 1.849 176.912 174.990 0.122 0.000 1.237 17 C CA 5.319 64.411 59.018 0.123 0.000 1.726 17 C CB -0.182 27.662 27.740 0.173 0.000 2.068 17 C HN -0.205 8.112 8.230 0.165 0.012 0.466 18 F N 1.169 121.086 119.950 -0.055 0.000 2.176 18 F HA -0.362 4.155 4.527 -0.017 0.000 0.301 18 F C 2.016 177.751 175.800 -0.107 0.000 1.071 18 F CA 3.021 60.989 58.000 -0.055 0.000 1.289 18 F CB -0.493 38.497 39.000 -0.016 0.000 1.028 18 F HN -0.658 7.826 8.300 0.307 0.000 0.494 19 C N -0.970 118.257 119.300 -0.121 0.000 2.496 19 C HA -0.496 3.873 4.460 -0.151 0.000 0.281 19 C C 1.552 176.472 174.990 -0.116 0.000 1.250 19 C CA 3.802 62.691 59.018 -0.215 0.000 1.717 19 C CB -1.758 25.723 27.740 -0.433 0.000 2.082 19 C HN 0.011 8.002 8.230 -0.190 0.125 0.472 20 Y N 1.009 121.107 120.300 -0.336 0.000 2.139 20 Y HA -0.485 4.060 4.550 -0.008 0.000 0.282 20 Y C 2.211 178.074 175.900 -0.063 0.000 1.179 20 Y CA 2.799 60.812 58.100 -0.146 0.000 1.161 20 Y CB -0.502 37.870 38.460 -0.146 0.000 0.970 20 Y HN -0.215 7.935 8.280 -0.217 0.000 0.511 21 G N -4.071 104.681 108.800 -0.080 0.000 2.422 21 G HA2 -0.378 3.449 3.960 -0.223 0.000 0.218 21 G HA3 -0.378 3.676 3.960 -0.132 -0.173 0.218 21 G C 0.807 175.587 174.900 -0.200 0.000 1.140 21 G CA 1.970 46.968 45.100 -0.170 0.000 0.775 21 G HN 0.697 8.877 8.290 -0.000 0.110 0.545 22 K N 1.402 121.680 120.400 -0.204 0.000 2.228 22 K HA -0.060 4.130 4.320 -0.217 0.000 0.202 22 K C 1.894 178.432 176.600 -0.103 0.000 1.051 22 K CA 2.317 58.491 56.287 -0.189 0.000 0.960 22 K CB 0.154 32.527 32.500 -0.210 0.000 0.743 22 K HN -0.166 7.749 8.250 -0.189 0.222 0.458 23 A N -0.272 122.510 122.820 -0.064 0.000 1.903 23 A HA -0.161 4.158 4.320 -0.001 0.000 0.213 23 A C 1.964 179.505 177.584 -0.071 0.000 1.185 23 A CA 2.339 54.371 52.037 -0.010 0.000 0.628 23 A CB -0.154 18.922 19.000 0.125 0.000 0.830 23 A HN -0.146 7.830 8.150 -0.062 0.137 0.446 24 L N -4.127 116.994 121.223 -0.169 0.000 2.127 24 L HA -0.341 3.897 4.340 -0.169 0.000 0.211 24 L C 1.237 178.031 176.870 -0.127 0.000 1.089 24 L CA 2.098 56.817 54.840 -0.203 0.000 0.757 24 L CB 0.198 42.046 42.059 -0.351 0.000 0.899 24 L HN 0.195 8.171 8.230 -0.229 0.117 0.434 25 G N -4.574 104.154 108.800 -0.119 0.000 2.135 25 G HA2 -0.354 3.555 3.960 -0.085 0.000 0.183 25 G HA3 -0.354 3.562 3.960 -0.074 0.000 0.183 25 G C -0.574 174.270 174.900 -0.093 0.000 1.004 25 G CA -0.431 44.614 45.100 -0.091 0.000 0.677 25 G HN -0.596 7.602 8.290 -0.136 0.011 0.512 26 T N -0.389 114.095 114.554 -0.116 0.000 2.884 26 T HA 0.435 4.738 4.350 -0.077 0.000 0.277 26 T C -0.316 174.317 174.700 -0.112 0.000 0.976 26 T CA -2.492 59.548 62.100 -0.100 0.000 0.956 26 T CB 0.902 69.710 68.868 -0.100 0.000 1.113 26 T HN -0.098 8.056 8.240 -0.143 0.000 0.554 27 T N 2.964 117.469 114.554 -0.082 0.000 3.182 27 T HA 0.326 4.600 4.350 -0.127 0.000 0.277 27 T C -1.123 173.550 174.700 -0.044 0.000 1.013 27 T CA -0.164 61.889 62.100 -0.079 0.000 0.900 27 T CB -0.378 68.464 68.868 -0.043 0.000 1.098 27 T HN 0.128 8.333 8.240 -0.059 0.000 0.543 28 V N -1.970 117.919 119.914 -0.041 0.000 3.105 28 V HA 0.530 4.696 4.120 0.076 0.000 0.311 28 V C -1.888 174.232 176.094 0.043 0.000 1.282 28 V CA -2.818 59.499 62.300 0.028 0.000 1.065 28 V CB 1.939 33.780 31.823 0.030 0.000 1.136 28 V HN -0.664 7.422 8.190 -0.068 0.063 0.469 29 M N -0.192 119.477 119.600 0.115 0.000 2.300 29 M HA 0.197 4.772 4.480 0.158 0.000 0.348 29 M C -0.698 175.667 176.300 0.109 0.000 1.151 29 M CA -0.506 54.885 55.300 0.153 0.000 1.046 29 M CB 0.535 33.257 32.600 0.204 0.000 1.647 29 M HN -0.105 8.253 8.290 0.114 0.000 0.451 30 V N 3.839 123.830 119.914 0.128 0.000 2.581 30 V HA 0.366 4.557 4.120 0.118 0.000 0.303 30 V C -2.081 174.155 176.094 0.237 0.000 1.041 30 V CA -3.941 58.459 62.300 0.168 0.000 0.907 30 V CB 2.559 34.454 31.823 0.121 0.000 0.994 30 V HN 0.156 8.432 8.190 0.142 0.000 0.442 31 P HA -0.017 4.499 4.420 0.160 0.000 0.273 31 P C -1.039 176.302 177.300 0.070 0.000 1.428 31 P CA -0.867 62.324 63.100 0.152 0.000 0.995 31 P CB -0.663 31.116 31.700 0.130 0.000 1.286 32 V N 4.872 124.746 119.914 -0.067 0.000 2.611 32 V HA -0.226 3.413 4.120 -0.803 0.000 0.296 32 V C -0.878 174.911 176.094 -0.508 0.000 1.006 32 V CA 0.363 62.359 62.300 -0.506 0.000 1.194 32 V CB 0.192 31.643 31.823 -0.619 0.000 0.871 32 V HN -0.387 7.814 8.190 0.018 0.000 0.470 33 P HA 0.159 4.507 4.420 -0.121 0.000 0.252 33 P C -0.572 176.617 177.300 -0.186 0.000 1.727 33 P CA -0.596 62.329 63.100 -0.291 0.000 1.134 33 P CB -1.376 30.020 31.700 -0.507 0.000 1.876 34 Y N 4.623 124.929 120.300 0.009 0.000 2.049 34 Y HA -0.520 4.128 4.550 0.162 0.000 0.277 34 Y C 1.832 177.762 175.900 0.050 0.000 1.143 34 Y CA 4.897 63.050 58.100 0.088 0.000 1.115 34 Y CB -0.771 37.754 38.460 0.109 0.000 0.975 34 Y HN -0.210 8.192 8.280 0.240 0.022 0.487 35 E N -1.057 119.271 120.200 0.214 0.000 2.197 35 E HA -0.454 3.961 4.350 0.108 0.000 0.205 35 E C 2.282 178.935 176.600 0.087 0.000 1.029 35 E CA 3.792 60.257 56.400 0.109 0.000 0.828 35 E CB -0.723 29.015 29.700 0.063 0.000 0.737 35 E HN 0.600 9.115 8.360 0.257 0.000 0.464 36 K N -1.937 118.495 120.400 0.053 0.000 1.967 36 K HA -0.268 4.126 4.320 0.124 0.000 0.212 36 K C 2.315 179.046 176.600 0.220 0.000 1.044 36 K CA 2.927 59.281 56.287 0.112 0.000 0.942 36 K CB -0.243 32.170 32.500 -0.145 0.000 0.726 36 K HN -0.177 7.970 8.250 0.001 0.103 0.440 37 M N -0.809 118.913 119.600 0.202 0.000 2.082 37 M HA -0.361 4.376 4.480 0.128 -0.180 0.258 37 M C 2.718 179.071 176.300 0.088 0.000 1.069 37 M CA 3.798 59.168 55.300 0.115 0.000 1.102 37 M CB 0.070 32.663 32.600 -0.013 0.000 1.336 37 M HN -0.129 8.235 8.290 0.125 0.000 0.404 38 L N -3.486 117.813 121.223 0.126 0.000 1.989 38 L HA -0.394 4.016 4.340 0.117 0.000 0.211 38 L C 2.347 179.264 176.870 0.079 0.000 1.071 38 L CA 2.244 57.154 54.840 0.116 0.000 0.749 38 L CB -0.352 41.789 42.059 0.137 0.000 0.890 38 L HN 0.475 8.667 8.230 0.156 0.131 0.431 39 R N -2.198 118.351 120.500 0.081 0.000 2.080 39 R HA -0.289 4.081 4.340 0.051 0.000 0.236 39 R C 0.989 177.319 176.300 0.051 0.000 1.137 39 R CA 2.438 58.576 56.100 0.063 0.000 0.943 39 R CB 0.617 30.958 30.300 0.069 0.000 0.846 39 R HN -0.460 7.751 8.270 0.095 0.116 0.431 40 D N -3.442 116.994 120.400 0.061 0.000 2.757 40 D HA 0.223 4.869 4.640 0.010 0.000 0.249 40 D C -1.184 175.112 176.300 -0.007 0.000 1.168 40 D CA -0.014 53.999 54.000 0.023 0.000 0.870 40 D CB 2.800 43.611 40.800 0.018 0.000 1.411 40 D HN 0.173 8.488 8.370 0.096 0.113 0.525 41 Q N 2.501 122.276 119.800 -0.043 0.000 2.222 41 Q HA 0.120 4.399 4.340 -0.103 0.000 0.206 41 Q C -0.523 175.395 176.000 -0.137 0.000 0.877 41 Q CA 0.555 56.303 55.803 -0.092 0.000 0.958 41 Q CB 0.501 29.194 28.738 -0.076 0.000 1.075 41 Q HN 0.294 8.544 8.270 -0.033 0.000 0.483 42 S N -1.836 113.782 115.700 -0.136 0.000 2.602 42 S HA 0.102 4.485 4.470 -0.144 0.000 0.246 42 S C -1.065 173.382 174.600 -0.256 0.000 1.009 42 S CA 0.526 58.631 58.200 -0.158 0.000 1.052 42 S CB -0.181 62.951 63.200 -0.113 0.000 0.778 42 S HN 0.119 8.276 8.310 -0.108 0.089 0.455 43 A N -1.509 121.102 122.820 -0.349 0.000 1.921 43 A HA 0.233 4.331 4.320 -0.534 -0.098 0.202 43 A C -2.008 175.328 177.584 -0.414 0.000 1.721 43 A CA 0.321 52.005 52.037 -0.587 0.000 1.025 43 A CB 1.897 20.110 19.000 -1.311 0.000 1.060 43 A HN -0.155 7.722 8.150 -0.293 0.097 0.535 44 V N -3.250 116.444 119.914 -0.366 0.000 2.789 44 V HA 0.312 4.236 4.120 -0.327 0.000 0.311 44 V C -2.001 173.780 176.094 -0.523 0.000 1.073 44 V CA -1.208 60.836 62.300 -0.427 0.000 0.921 44 V CB 3.162 34.687 31.823 -0.498 0.000 1.009 44 V HN -0.350 7.635 8.190 -0.342 0.000 0.426 45 V N 4.557 124.170 119.914 -0.502 0.000 2.769 45 V HA 0.217 4.122 4.120 -0.358 0.000 0.312 45 V C -1.138 174.660 176.094 -0.493 0.000 1.058 45 V CA -2.022 60.041 62.300 -0.394 0.000 0.952 45 V CB 3.014 34.710 31.823 -0.211 0.000 1.019 45 V HN 0.290 8.104 8.190 -0.434 0.115 0.445 46 V N 4.240 123.968 119.914 -0.310 0.000 2.513 46 V HA 0.201 4.243 4.120 -0.131 0.000 0.299 46 V C -1.259 174.857 176.094 0.036 0.000 1.035 46 V CA -0.910 61.311 62.300 -0.131 0.000 0.889 46 V CB 1.443 33.234 31.823 -0.053 0.000 0.988 46 V HN 0.188 8.245 8.190 -0.221 0.000 0.440 47 Q N 6.385 126.265 119.800 0.133 0.000 2.271 47 Q HA 0.284 4.696 4.340 0.121 0.000 0.268 47 Q C -0.830 175.294 176.000 0.206 0.000 1.021 47 Q CA -0.690 55.197 55.803 0.139 0.000 0.802 47 Q CB 3.660 32.453 28.738 0.092 0.000 1.282 47 Q HN 0.284 8.676 8.270 0.203 0.000 0.431 48 G N 0.530 109.456 108.800 0.210 0.000 2.186 48 G HA2 -0.316 3.770 3.960 0.209 0.000 0.130 48 G HA3 -0.316 3.981 3.960 0.237 -0.195 0.130 48 G C -1.828 173.285 174.900 0.354 0.000 1.031 48 G CA -0.202 45.045 45.100 0.246 0.000 0.697 48 G HN 0.267 8.667 8.290 0.184 0.000 0.494 49 L N -0.669 120.750 121.223 0.326 0.000 2.332 49 L HA 0.346 4.979 4.340 0.488 0.000 0.269 49 L C -1.799 175.201 176.870 0.216 0.000 1.016 49 L CA -3.541 51.497 54.840 0.329 0.000 0.809 49 L CB 0.764 42.965 42.059 0.236 0.000 1.280 49 L HN -0.521 7.857 8.230 0.245 0.000 0.447 50 P HA 0.111 4.314 4.420 -0.362 0.000 0.277 50 P C -1.646 175.493 177.300 -0.268 0.000 1.240 50 P CA -1.217 61.511 63.100 -0.620 0.000 0.798 50 P CB 0.757 31.475 31.700 -1.637 0.000 0.979 51 E N -0.433 119.654 120.200 -0.188 0.000 2.529 51 E HA -0.342 3.979 4.350 -0.047 0.000 0.259 51 E C 0.755 177.282 176.600 -0.121 0.000 0.966 51 E CA 1.239 57.579 56.400 -0.099 0.000 0.937 51 E CB 0.004 29.667 29.700 -0.060 0.000 0.923 51 E HN 0.009 8.263 8.360 -0.177 0.000 0.468 52 G N 4.603 113.363 108.800 -0.067 0.000 2.350 52 G HA2 -0.280 3.665 3.960 -0.026 0.000 0.298 52 G HA3 -0.280 3.648 3.960 -0.054 0.000 0.298 52 G C -1.531 173.327 174.900 -0.071 0.000 1.037 52 G CA 0.463 45.531 45.100 -0.053 0.000 1.074 52 G HN 0.500 8.767 8.290 -0.038 0.000 0.511 53 V N -1.028 118.848 119.914 -0.063 0.000 2.711 53 V HA 0.019 4.121 4.120 -0.029 0.000 0.304 53 V C -1.571 174.547 176.094 0.040 0.000 1.097 53 V CA -0.873 61.391 62.300 -0.061 0.000 0.906 53 V CB 2.872 34.560 31.823 -0.224 0.000 1.015 53 V HN -0.573 7.593 8.190 -0.042 0.000 0.427 54 A N 4.786 127.681 122.820 0.124 0.000 2.239 54 A HA 0.292 4.717 4.320 0.175 0.000 0.303 54 A C -1.196 176.595 177.584 0.345 0.000 1.114 54 A CA -0.876 51.282 52.037 0.202 0.000 0.871 54 A CB 1.556 20.661 19.000 0.175 0.000 1.201 54 A HN 0.042 8.273 8.150 0.135 0.000 0.506 55 F N -0.294 119.774 119.950 0.196 0.000 2.731 55 F HA 0.126 4.869 4.527 0.360 0.000 0.304 55 F C -0.796 175.108 175.800 0.173 0.000 1.133 55 F CA -0.327 57.803 58.000 0.216 0.000 1.380 55 F CB 0.269 39.322 39.000 0.088 0.000 1.079 55 F HN -0.013 8.535 8.300 0.413 0.000 0.550 56 Q N -1.920 117.978 119.800 0.163 0.000 2.523 56 Q HA -0.256 4.143 4.340 0.097 0.000 0.283 56 Q C -0.648 175.123 176.000 -0.381 0.000 1.140 56 Q CA 0.308 56.108 55.803 -0.005 0.000 0.981 56 Q CB 0.080 28.851 28.738 0.055 0.000 1.310 56 Q HN -0.404 7.937 8.270 0.281 0.098 0.483 57 H N 1.725 120.543 119.070 -0.421 0.000 3.134 57 H HA -0.220 3.993 4.556 -0.572 0.000 0.326 57 H C 0.164 174.977 175.328 -0.859 0.000 1.017 57 H CA 1.743 57.445 56.048 -0.578 0.000 1.359 57 H CB 0.920 30.380 29.762 -0.504 0.000 1.300 57 H HN 0.312 8.558 8.280 -0.058 0.000 0.596 58 P HA -0.111 3.355 4.420 -1.591 0.000 0.221 58 P C -0.388 176.737 177.300 -0.292 0.000 1.155 58 P CA 1.454 64.143 63.100 -0.685 0.000 0.812 58 P CB 0.556 32.219 31.700 -0.061 0.000 0.801 59 E N -3.849 116.289 120.200 -0.103 0.000 2.284 59 E HA -0.355 4.010 4.350 0.025 0.000 0.200 59 E C 0.933 177.523 176.600 -0.017 0.000 1.008 59 E CA 1.937 58.353 56.400 0.026 0.000 0.829 59 E CB -1.328 28.453 29.700 0.134 0.000 0.744 59 E HN -0.544 7.787 8.360 -0.049 0.000 0.491 60 N N -2.893 115.749 118.700 -0.096 0.000 2.278 60 N HA -0.055 4.681 4.740 -0.007 0.000 0.181 60 N C 0.265 175.835 175.510 0.101 0.000 1.023 60 N CA 1.243 54.275 53.050 -0.030 0.000 0.862 60 N CB 1.024 39.476 38.487 -0.059 0.000 1.003 60 N HN -0.763 7.436 8.380 -0.232 0.042 0.431 61 Y N -1.145 119.178 120.300 0.039 0.000 3.059 61 Y HA -0.307 4.257 4.550 0.024 0.000 0.343 61 Y C -0.352 175.567 175.900 0.031 0.000 1.273 61 Y CA -0.143 57.979 58.100 0.037 0.000 1.572 61 Y CB -0.660 37.840 38.460 0.065 0.000 1.228 61 Y HN -0.826 7.222 8.280 -0.273 0.069 0.610 62 D N -0.279 120.228 120.400 0.179 0.000 2.399 62 D HA -0.080 4.615 4.640 0.091 0.000 0.241 62 D C 1.446 177.806 176.300 0.100 0.000 1.133 62 D CA 0.363 54.424 54.000 0.101 0.000 0.890 62 D CB 0.928 41.761 40.800 0.056 0.000 1.201 62 D HN -0.058 8.403 8.370 0.151 0.000 0.432 63 L N 2.414 123.682 121.223 0.075 0.000 2.171 63 L HA -0.480 3.904 4.340 0.073 0.000 0.216 63 L C 1.187 178.099 176.870 0.070 0.000 1.084 63 L CA 3.658 58.538 54.840 0.066 0.000 0.771 63 L CB 0.123 42.209 42.059 0.045 0.000 0.890 63 L HN 0.425 8.693 8.230 0.062 0.000 0.437 64 A N -2.741 120.119 122.820 0.066 0.000 1.840 64 A HA -0.180 4.185 4.320 0.076 0.000 0.214 64 A C 1.657 179.309 177.584 0.112 0.000 1.198 64 A CA 3.559 55.641 52.037 0.075 0.000 0.608 64 A CB -1.151 17.881 19.000 0.052 0.000 0.839 64 A HN 0.109 8.265 8.150 0.057 0.028 0.443 65 T N 2.838 117.433 114.554 0.070 0.000 2.635 65 T HA -0.418 3.962 4.350 0.049 0.000 0.267 65 T C 1.990 176.769 174.700 0.131 0.000 1.040 65 T CA 4.946 67.067 62.100 0.036 0.000 1.156 65 T CB -0.405 68.396 68.868 -0.111 0.000 0.863 65 T HN -0.362 7.849 8.240 0.044 0.055 0.430 66 L N -0.395 120.918 121.223 0.149 0.000 2.021 66 L HA -0.504 3.975 4.340 0.232 0.000 0.215 66 L C 1.843 178.776 176.870 0.105 0.000 1.074 66 L CA 4.014 58.954 54.840 0.167 0.000 0.760 66 L CB -0.500 41.651 42.059 0.154 0.000 0.889 66 L HN 0.445 8.661 8.230 0.153 0.106 0.433 67 K N -1.839 118.618 120.400 0.094 0.000 2.148 67 K HA -0.327 3.994 4.320 0.001 0.000 0.204 67 K C 2.099 178.736 176.600 0.061 0.000 1.050 67 K CA 3.276 59.592 56.287 0.048 0.000 0.942 67 K CB -0.440 32.084 32.500 0.040 0.000 0.724 67 K HN -0.679 7.566 8.250 0.101 0.066 0.446 68 W N 1.357 122.624 121.300 -0.054 0.000 2.353 68 W HA -0.387 4.244 4.660 -0.050 0.000 0.319 68 W C 1.798 178.275 176.519 -0.070 0.000 1.207 68 W CA 4.113 61.423 57.345 -0.059 0.000 1.291 68 W CB 0.241 29.665 29.460 -0.060 0.000 1.159 68 W HN 0.014 8.123 8.180 0.285 0.242 0.478 69 I N -1.799 119.008 120.570 0.396 0.000 2.145 69 I HA -0.653 3.759 4.170 0.403 0.000 0.244 69 I C 2.634 178.684 176.117 -0.112 0.000 1.075 69 I CA 4.196 65.635 61.300 0.232 0.000 1.332 69 I CB -0.185 37.946 38.000 0.219 0.000 1.033 69 I HN 0.612 8.962 8.210 0.418 0.111 0.410 70 L N -1.794 119.340 121.223 -0.149 0.000 2.093 70 L HA -0.326 3.772 4.340 -0.404 0.000 0.208 70 L C 2.469 179.171 176.870 -0.280 0.000 1.085 70 L CA 2.935 57.615 54.840 -0.267 0.000 0.755 70 L CB -0.423 41.516 42.059 -0.200 0.000 0.904 70 L HN -0.435 7.765 8.230 -0.058 -0.005 0.435 71 E N -1.541 118.494 120.200 -0.275 0.000 2.418 71 E HA -0.192 4.009 4.350 -0.248 0.000 0.197 71 E C 0.312 176.641 176.600 -0.451 0.000 1.026 71 E CA 2.107 58.313 56.400 -0.324 0.000 0.862 71 E CB 0.221 29.737 29.700 -0.307 0.000 0.799 71 E HN 0.256 8.268 8.360 -0.223 0.214 0.518 72 N N -2.663 115.713 118.700 -0.541 0.000 2.598 72 N HA 0.222 4.710 4.740 -0.420 0.000 0.295 72 N C -1.053 174.288 175.510 -0.281 0.000 1.729 72 N CA -0.065 52.651 53.050 -0.557 0.000 0.877 72 N CB 1.269 39.051 38.487 -1.174 0.000 1.405 72 N HN -0.149 7.742 8.380 -0.467 0.208 0.491 73 K N -0.126 120.127 120.400 -0.245 0.000 2.137 73 K HA -0.095 4.223 4.320 0.006 0.006 0.202 73 K C 1.501 178.112 176.600 0.019 0.000 1.052 73 K CA 2.967 59.149 56.287 -0.175 0.000 0.961 73 K CB -0.099 31.978 32.500 -0.706 0.000 0.741 73 K HN -0.763 7.306 8.250 -0.300 0.000 0.452 74 A N -1.303 121.486 122.820 -0.052 0.000 2.131 74 A HA -0.212 4.153 4.320 0.076 0.000 0.220 74 A C 0.613 178.235 177.584 0.063 0.000 1.158 74 A CA 1.771 53.821 52.037 0.022 0.000 0.665 74 A CB -0.827 18.157 19.000 -0.027 0.000 0.795 74 A HN 0.426 8.496 8.150 -0.133 0.000 0.460 75 G N -5.301 103.529 108.800 0.049 0.000 2.662 75 G HA2 -0.007 3.998 3.960 0.075 0.000 0.212 75 G HA3 -0.007 3.985 3.960 0.054 0.000 0.212 75 G C -0.039 174.962 174.900 0.169 0.000 1.141 75 G CA -0.555 44.595 45.100 0.083 0.000 0.797 75 G HN -0.759 7.366 8.290 -0.001 0.164 0.531 76 I N 3.363 124.077 120.570 0.240 0.000 2.517 76 I HA -0.044 4.550 4.170 0.339 -0.220 0.285 76 I C -1.155 175.156 176.117 0.324 0.000 1.106 76 I CA 1.189 62.703 61.300 0.356 0.000 1.402 76 I CB -0.090 38.221 38.000 0.519 0.000 1.399 76 I HN -0.338 7.852 8.210 0.215 0.149 0.535 77 S N 6.111 121.988 115.700 0.296 0.000 2.548 77 S HA 0.220 4.834 4.470 0.239 0.000 0.276 77 S C -1.865 172.930 174.600 0.325 0.000 1.129 77 S CA -1.239 57.114 58.200 0.255 0.000 0.931 77 S CB 2.925 66.226 63.200 0.170 0.000 1.068 77 S HN 0.863 9.232 8.310 0.294 0.117 0.480 78 F N 4.595 124.569 119.950 0.040 0.000 2.375 78 F HA 0.201 4.871 4.527 -0.051 -0.174 0.362 78 F C -0.021 175.776 175.800 -0.006 0.000 1.129 78 F CA -1.688 56.306 58.000 -0.010 0.000 1.154 78 F CB 0.626 39.628 39.000 0.002 0.000 1.205 78 F HN 0.483 9.003 8.300 0.367 0.000 0.513 79 I N 7.099 127.654 120.570 -0.025 0.000 2.293 79 I HA -0.035 4.144 4.170 0.013 0.000 0.299 79 I C -0.403 175.657 176.117 -0.095 0.000 1.153 79 I CA -2.059 59.218 61.300 -0.039 0.000 1.302 79 I CB -1.947 36.025 38.000 -0.046 0.000 1.460 79 I HN 0.396 8.452 8.210 -0.106 0.090 0.552 80 I N 8.941 129.493 120.570 -0.031 0.000 2.692 80 I HA -0.284 3.834 4.170 -0.086 0.000 0.284 80 I C -0.080 175.996 176.117 -0.068 0.000 1.159 80 I CA 0.316 61.591 61.300 -0.042 0.000 1.423 80 I CB -0.374 37.642 38.000 0.026 0.000 1.380 80 I HN -0.121 8.102 8.210 0.022 0.000 0.580 81 N N 7.911 126.550 118.700 -0.103 0.000 2.529 81 N HA 0.159 4.853 4.740 -0.075 0.000 0.231 81 N C -0.942 174.508 175.510 -0.100 0.000 1.072 81 N CA 0.551 53.541 53.050 -0.100 0.000 0.854 81 N CB 2.694 41.108 38.487 -0.122 0.000 1.465 81 N HN 0.036 8.337 8.380 -0.132 0.000 0.452 82 R N -1.319 119.098 120.500 -0.139 0.000 2.709 82 R HA 0.479 4.766 4.340 -0.088 0.000 0.270 82 R C -2.892 173.289 176.300 -0.198 0.000 1.038 82 R CA -1.860 54.159 56.100 -0.135 0.000 0.872 82 R CB -0.008 30.213 30.300 -0.131 0.000 1.259 82 R HN -0.495 7.666 8.270 -0.181 0.000 0.473 83 P HA 0.228 4.646 4.420 -0.004 0.000 0.279 83 P C -0.724 176.484 177.300 -0.152 0.000 1.282 83 P CA -0.706 62.369 63.100 -0.043 0.000 0.788 83 P CB 0.620 32.358 31.700 0.064 0.000 1.139 84 F N -2.779 117.190 119.950 0.031 0.000 2.411 84 F HA 0.062 4.597 4.527 0.013 0.000 0.324 84 F C 0.301 176.111 175.800 0.017 0.000 1.086 84 F CA -0.227 57.787 58.000 0.023 0.000 1.028 84 F CB 0.736 39.758 39.000 0.038 0.000 1.284 84 F HN -0.191 8.479 8.300 0.616 0.000 0.501 85 L N -0.337 121.005 121.223 0.198 0.000 2.323 85 L HA 0.632 5.033 4.340 0.102 0.000 0.265 85 L C -0.509 176.424 176.870 0.106 0.000 1.012 85 L CA -0.541 54.367 54.840 0.112 0.000 0.820 85 L CB 1.752 43.848 42.059 0.060 0.000 1.334 85 L HN 0.153 8.513 8.230 0.217 0.000 0.427 86 G N -0.102 108.741 108.800 0.071 0.000 2.340 86 G HA2 -0.055 3.931 3.960 0.044 0.000 0.527 86 G HA3 -0.055 3.940 3.960 0.059 0.000 0.527 86 G C -2.793 172.132 174.900 0.042 0.000 1.381 86 G CA -0.689 44.443 45.100 0.054 0.000 1.001 86 G HN -0.020 8.306 8.290 0.060 0.000 0.626 87 P HA 0.165 4.600 4.420 0.024 0.000 0.279 87 P C -1.411 175.902 177.300 0.022 0.000 1.318 87 P CA -0.263 62.852 63.100 0.024 0.000 0.819 87 P CB -0.298 31.413 31.700 0.019 0.000 0.927 88 E N 3.227 123.440 120.200 0.022 0.000 2.647 88 E HA 0.064 4.423 4.350 0.014 0.000 0.320 88 E C -1.404 175.208 176.600 0.019 0.000 0.951 88 E CA 0.334 56.745 56.400 0.018 0.000 0.809 88 E CB 1.959 31.668 29.700 0.014 0.000 1.295 88 E HN 0.271 8.646 8.360 0.025 0.000 0.407 89 S N 3.281 118.990 115.700 0.015 0.000 3.429 89 S HA 0.088 4.569 4.470 0.017 0.000 0.237 89 S C -0.947 173.661 174.600 0.013 0.000 1.037 89 S CA 0.096 58.305 58.200 0.015 0.000 0.806 89 S CB 0.825 64.032 63.200 0.013 0.000 0.882 89 S HN 0.159 8.477 8.310 0.013 0.000 0.556 90 Q N 1.309 121.116 119.800 0.012 0.000 2.915 90 Q HA -0.154 4.193 4.340 0.011 0.000 0.119 90 Q C -1.551 174.455 176.000 0.011 0.000 1.545 90 Q CA 0.296 56.106 55.803 0.012 0.000 0.443 90 Q CB 0.178 28.923 28.738 0.013 0.000 0.637 90 Q HN -0.122 8.154 8.270 0.011 0.000 0.319 91 L N 3.959 125.188 121.223 0.010 0.000 2.464 91 L HA 0.103 4.448 4.340 0.008 0.000 0.264 91 L C 0.447 177.322 176.870 0.010 0.000 1.199 91 L CA 0.083 54.928 54.840 0.009 0.000 0.818 91 L CB 1.194 43.258 42.059 0.008 0.000 1.102 91 L HN 0.022 8.258 8.230 0.010 0.000 0.473 92 G N 1.695 110.500 108.800 0.008 0.000 2.807 92 G HA2 0.097 4.064 3.960 0.011 0.000 0.316 92 G HA3 0.097 4.062 3.960 0.008 0.000 0.316 92 G C -1.160 173.745 174.900 0.009 0.000 0.900 92 G CA 0.108 45.213 45.100 0.009 0.000 1.499 92 G HN 0.360 8.654 8.290 0.007 0.000 0.484 93 G N 2.076 110.882 108.800 0.011 0.000 2.380 93 G HA2 -0.121 3.845 3.960 0.011 0.000 0.305 93 G HA3 -0.121 3.844 3.960 0.009 0.000 0.305 93 G C -1.595 173.312 174.900 0.011 0.000 1.672 93 G CA 0.024 45.130 45.100 0.011 0.000 0.904 93 G HN -0.377 7.920 8.290 0.012 0.000 0.686 94 S N 0.848 116.555 115.700 0.012 0.000 2.503 94 S HA 0.461 4.938 4.470 0.012 0.000 0.301 94 S C -0.751 173.855 174.600 0.010 0.000 1.087 94 S CA -0.306 57.901 58.200 0.012 0.000 1.042 94 S CB 0.799 64.007 63.200 0.014 0.000 1.043 94 S HN 0.177 8.494 8.310 0.012 0.000 0.489 95 G N 2.210 111.016 108.800 0.009 0.000 2.733 95 G HA2 0.290 4.255 3.960 0.008 0.000 0.297 95 G HA3 0.290 4.255 3.960 0.007 0.000 0.297 95 G C -3.016 171.889 174.900 0.008 0.000 1.422 95 G CA -0.270 44.835 45.100 0.008 0.000 0.942 95 G HN 0.044 8.340 8.290 0.010 0.000 0.510 96 P HA 0.159 4.583 4.420 0.007 0.000 0.280 96 P C -0.924 176.379 177.300 0.005 0.000 1.300 96 P CA -0.331 62.773 63.100 0.006 0.000 0.785 96 P CB 0.491 32.195 31.700 0.006 0.000 0.874 97 S N 5.040 120.743 115.700 0.005 0.000 2.400 97 S HA 0.081 4.554 4.470 0.005 0.000 0.295 97 S C -0.469 174.133 174.600 0.004 0.000 1.113 97 S CA -0.050 58.153 58.200 0.005 0.000 1.064 97 S CB 0.582 63.785 63.200 0.005 0.000 0.990 97 S HN 0.189 8.502 8.310 0.006 0.000 0.502 98 S N 4.747 120.449 115.700 0.004 0.000 2.411 98 S HA 0.173 4.645 4.470 0.003 0.000 0.294 98 S C 0.038 174.640 174.600 0.003 0.000 1.115 98 S CA -0.326 57.876 58.200 0.003 0.000 1.071 98 S CB 0.258 63.460 63.200 0.003 0.000 0.967 98 S HN 0.344 8.657 8.310 0.004 0.000 0.488 99 G N 0.000 108.802 108.800 0.003 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 99 G CA 0.000 45.101 45.100 0.002 0.000 0.502 99 G HN 0.000 8.292 8.290 0.003 0.000 0.925