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 2e5s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSTA TQKLLRTDKL EVCREFQRGN CARGETDCRF AHPADSTMID DATA SEQUENCE TSDNTVTVCM DYIKGRCMRE KCKYFHPPAH LQAKIKAAQH QANQAAVA 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 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N -0.338 115.363 115.700 0.001 0.000 2.368 2 S HA -0.035 4.436 4.470 0.001 0.000 0.224 2 S C 0.974 175.575 174.600 0.001 0.000 1.029 2 S CA 2.027 60.228 58.200 0.001 0.000 0.988 2 S CB 0.236 63.437 63.200 0.001 0.000 0.838 2 S HN 0.597 8.907 8.310 0.001 0.000 0.462 3 S N 2.114 117.815 115.700 0.001 0.000 3.749 3 S HA -0.170 4.301 4.470 0.002 0.000 0.348 3 S C -1.294 173.307 174.600 0.001 0.000 1.045 3 S CA 0.239 58.440 58.200 0.001 0.000 1.051 3 S CB -0.832 62.369 63.200 0.001 0.000 0.898 3 S HN -0.035 8.276 8.310 0.001 0.000 0.472 4 G N 0.054 108.855 108.800 0.001 0.000 2.551 4 G HA2 -0.240 3.721 3.960 0.001 0.000 0.604 4 G HA3 -0.240 3.721 3.960 0.001 0.000 0.604 4 G C -0.669 174.231 174.900 0.001 0.000 1.116 4 G CA -0.391 44.709 45.100 0.001 0.000 1.285 4 G HN -0.375 7.915 8.290 0.001 0.000 0.586 5 S N 1.294 116.994 115.700 0.001 0.000 2.343 5 S HA -0.210 4.261 4.470 0.001 0.000 0.219 5 S C -0.424 174.177 174.600 0.001 0.000 1.033 5 S CA 1.826 60.026 58.200 0.001 0.000 1.014 5 S CB 0.502 63.703 63.200 0.001 0.000 0.915 5 S HN 0.403 8.714 8.310 0.001 0.000 0.435 6 S N -1.141 114.559 115.700 0.001 0.000 2.556 6 S HA 0.019 4.490 4.470 0.001 0.000 0.280 6 S C -0.599 174.001 174.600 0.001 0.000 1.141 6 S CA -0.182 58.019 58.200 0.001 0.000 0.883 6 S CB 0.832 64.032 63.200 0.000 0.000 1.103 6 S HN -0.288 8.023 8.310 0.001 0.000 0.453 7 G N 1.032 109.833 108.800 0.000 0.000 4.547 7 G HA2 0.164 4.124 3.960 0.000 0.000 0.301 7 G HA3 0.164 4.124 3.960 0.000 0.000 0.301 7 G C -0.123 174.777 174.900 0.000 0.000 1.240 7 G CA -0.354 44.746 45.100 0.000 0.000 0.970 7 G HN 0.147 8.438 8.290 0.000 0.000 0.574 8 S N -0.250 115.450 115.700 0.000 0.000 2.369 8 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 8 S C 0.242 174.842 174.600 -0.000 0.000 1.043 8 S CA 1.509 59.709 58.200 0.000 0.000 1.074 8 S CB 0.422 63.622 63.200 0.000 0.000 0.962 8 S HN -0.374 7.875 8.310 0.000 0.061 0.433 9 T N 0.685 115.239 114.554 -0.000 0.000 2.756 9 T HA 0.031 4.381 4.350 -0.000 0.000 0.290 9 T C -1.478 173.222 174.700 -0.000 0.000 0.985 9 T CA -0.415 61.685 62.100 -0.000 0.000 0.955 9 T CB 0.145 69.013 68.868 -0.000 0.000 0.930 9 T HN -0.296 7.944 8.240 0.000 0.000 0.451 10 A N 8.321 131.140 122.820 -0.000 0.000 2.807 10 A HA 0.297 4.617 4.320 -0.000 0.000 0.307 10 A C -1.227 176.356 177.584 -0.001 0.000 1.532 10 A CA -0.055 51.982 52.037 -0.000 0.000 1.215 10 A CB -0.484 18.515 19.000 -0.001 0.000 1.127 10 A HN 0.675 8.824 8.150 -0.001 0.000 0.543 11 T N 2.371 116.925 114.554 -0.000 0.000 3.486 11 T HA 0.010 4.360 4.350 -0.001 0.000 0.375 11 T C -1.538 173.162 174.700 0.000 0.000 1.459 11 T CA -0.569 61.530 62.100 -0.000 0.000 1.151 11 T CB 0.749 69.617 68.868 -0.001 0.000 1.336 11 T HN -0.087 8.153 8.240 0.000 0.000 0.477 12 Q N 5.429 125.229 119.800 0.000 0.000 2.471 12 Q HA 0.109 4.449 4.340 0.001 0.000 0.223 12 Q C -0.846 175.155 176.000 0.000 0.000 1.045 12 Q CA 0.097 55.901 55.803 0.001 0.000 0.956 12 Q CB 0.874 29.613 28.738 0.001 0.000 1.249 12 Q HN 0.199 8.469 8.270 0.000 0.000 0.549 13 K N 1.201 121.601 120.400 0.001 0.000 2.478 13 K HA 0.173 4.493 4.320 0.001 0.000 0.236 13 K C -1.006 175.594 176.600 0.000 0.000 1.021 13 K CA -0.138 56.149 56.287 0.001 0.000 1.010 13 K CB -0.851 31.650 32.500 0.001 0.000 1.331 13 K HN 0.297 8.547 8.250 0.001 0.000 0.470 14 L N -0.294 120.929 121.223 0.000 0.000 3.041 14 L HA 0.505 4.845 4.340 -0.000 0.000 0.278 14 L C -1.954 174.916 176.870 -0.000 0.000 1.051 14 L CA -0.896 53.944 54.840 -0.000 0.000 0.957 14 L CB 1.251 43.309 42.059 -0.000 0.000 1.538 14 L HN -0.029 8.202 8.230 0.000 0.000 0.393 15 L N -3.665 117.558 121.223 -0.001 0.000 2.565 15 L HA 0.741 5.082 4.340 0.000 0.000 0.261 15 L C -1.893 174.976 176.870 -0.002 0.000 0.932 15 L CA -0.549 54.291 54.840 -0.000 0.000 0.878 15 L CB 2.897 44.956 42.059 0.001 0.000 1.333 15 L HN 0.489 8.718 8.230 -0.001 0.000 0.409 16 R N 1.700 122.198 120.500 -0.002 0.000 2.875 16 R HA 0.306 4.642 4.340 -0.007 0.000 0.251 16 R C -0.280 176.019 176.300 -0.002 0.000 1.123 16 R CA -0.952 55.145 56.100 -0.005 0.000 1.064 16 R CB 3.162 33.456 30.300 -0.011 0.000 1.205 16 R HN 0.314 8.584 8.270 -0.001 0.000 0.503 17 T N -1.883 112.668 114.554 -0.004 0.000 2.958 17 T HA 0.075 4.429 4.350 0.008 0.000 0.256 17 T C -0.247 174.456 174.700 0.004 0.000 0.983 17 T CA 0.673 62.774 62.100 0.002 0.000 0.924 17 T CB 0.245 69.114 68.868 0.002 0.000 1.136 17 T HN 0.359 8.592 8.240 -0.011 0.000 0.506 18 D N 2.901 123.296 120.400 -0.009 0.000 3.060 18 D HA 0.043 4.688 4.640 0.009 0.000 0.245 18 D C -1.731 174.569 176.300 0.001 0.000 1.274 18 D CA -0.781 53.213 54.000 -0.011 0.000 0.864 18 D CB -2.277 38.489 40.800 -0.056 0.000 1.073 18 D HN 0.316 8.675 8.370 -0.018 0.000 0.473 19 K N -2.395 118.014 120.400 0.016 0.000 2.545 19 K HA 0.436 4.943 4.320 0.015 -0.177 0.252 19 K C -1.157 175.459 176.600 0.027 0.000 0.948 19 K CA -1.729 54.568 56.287 0.016 0.000 0.827 19 K CB 1.691 34.194 32.500 0.006 0.000 1.128 19 K HN -0.728 7.434 8.250 0.019 0.100 0.429 20 L N 5.643 126.876 121.223 0.017 0.000 2.287 20 L HA 0.312 4.683 4.340 0.050 0.000 0.287 20 L C -0.940 175.915 176.870 -0.025 0.000 1.022 20 L CA -1.214 53.631 54.840 0.009 0.000 0.814 20 L CB 2.848 44.892 42.059 -0.026 0.000 1.217 20 L HN 0.701 8.937 8.230 0.011 0.000 0.420 21 E N 4.902 125.118 120.200 0.027 0.000 2.220 21 E HA -0.083 4.225 4.350 -0.070 0.000 0.272 21 E C -0.476 176.079 176.600 -0.075 0.000 1.099 21 E CA 0.424 56.801 56.400 -0.038 0.000 0.907 21 E CB 0.106 29.773 29.700 -0.055 0.000 1.022 21 E HN 0.493 8.909 8.360 0.092 0.000 0.428 22 V N 5.699 125.536 119.914 -0.128 0.000 2.585 22 V HA -0.244 3.998 4.120 -0.138 -0.206 0.296 22 V C -0.008 175.990 176.094 -0.159 0.000 1.035 22 V CA 1.765 63.985 62.300 -0.134 0.000 1.084 22 V CB 0.411 32.166 31.823 -0.114 0.000 0.953 22 V HN -0.266 7.853 8.190 -0.119 0.000 0.483 23 C N 7.083 126.324 119.300 -0.098 0.000 2.703 23 C HA -0.089 4.246 4.460 -0.208 0.000 0.411 23 C C 1.144 176.086 174.990 -0.081 0.000 1.290 23 C CA 1.050 60.012 59.018 -0.093 0.000 2.054 23 C CB 0.828 28.519 27.740 -0.082 0.000 2.732 23 C HN -0.219 7.963 8.230 -0.080 0.000 0.650 24 R N 2.270 122.721 120.500 -0.081 0.000 2.105 24 R HA 0.028 4.339 4.340 -0.048 0.000 0.214 24 R C 1.657 177.950 176.300 -0.012 0.000 1.091 24 R CA 2.785 58.854 56.100 -0.051 0.000 1.007 24 R CB 0.286 30.543 30.300 -0.071 0.000 0.912 24 R HN 0.423 8.636 8.270 -0.094 0.000 0.450 25 E N -1.163 119.045 120.200 0.014 0.000 2.007 25 E HA -0.257 4.094 4.350 0.002 0.000 0.194 25 E C 1.836 178.439 176.600 0.005 0.000 0.999 25 E CA 2.765 59.178 56.400 0.022 0.000 0.811 25 E CB -0.444 29.295 29.700 0.065 0.000 0.762 25 E HN -0.039 8.337 8.360 0.027 0.000 0.450 26 F N 0.096 119.942 119.950 -0.174 0.000 2.063 26 F HA -0.499 3.967 4.527 -0.103 0.000 0.297 26 F C 1.477 177.200 175.800 -0.128 0.000 1.099 26 F CA 2.935 60.803 58.000 -0.220 0.000 1.220 26 F CB -0.155 38.441 39.000 -0.674 0.000 0.972 26 F HN -0.208 8.130 8.300 0.062 0.000 0.487 27 Q N -2.756 116.964 119.800 -0.134 0.000 2.103 27 Q HA -0.464 3.697 4.340 -0.298 0.000 0.213 27 Q C 1.787 177.600 176.000 -0.312 0.000 1.008 27 Q CA 2.441 58.110 55.803 -0.224 0.000 0.879 27 Q CB -0.183 28.538 28.738 -0.028 0.000 0.946 27 Q HN -0.045 8.333 8.270 0.177 -0.002 0.413 28 R N -3.280 117.103 120.500 -0.195 0.000 2.210 28 R HA 0.070 4.321 4.340 -0.149 0.000 0.203 28 R C 0.720 176.918 176.300 -0.170 0.000 1.010 28 R CA 0.234 56.243 56.100 -0.152 0.000 1.008 28 R CB 0.857 31.106 30.300 -0.084 0.000 0.923 28 R HN -0.209 7.985 8.270 -0.135 -0.005 0.469 29 G N -0.098 108.580 108.800 -0.205 0.000 2.392 29 G HA2 -0.254 3.637 3.960 -0.189 0.000 0.215 29 G HA3 -0.254 3.622 3.960 -0.141 0.000 0.215 29 G C -1.163 173.709 174.900 -0.046 0.000 1.097 29 G CA -0.173 44.838 45.100 -0.149 0.000 0.840 29 G HN 0.192 8.088 8.290 -0.225 0.259 0.492 30 N N -1.294 117.398 118.700 -0.013 0.000 2.445 30 N HA 0.051 4.801 4.740 0.017 0.000 0.204 30 N C 0.067 175.618 175.510 0.069 0.000 1.098 30 N CA -0.196 52.867 53.050 0.023 0.000 0.859 30 N CB 1.342 39.838 38.487 0.015 0.000 1.249 30 N HN -0.377 7.860 8.380 -0.023 0.129 0.462 31 C N 0.535 119.902 119.300 0.111 0.000 2.590 31 C HA -0.088 4.466 4.460 0.156 0.000 0.411 31 C C 0.129 175.234 174.990 0.191 0.000 1.420 31 C CA 0.930 60.060 59.018 0.186 0.000 1.643 31 C CB -0.046 27.870 27.740 0.294 0.000 2.528 31 C HN -0.299 7.965 8.230 0.093 0.022 0.606 32 A N 6.828 129.735 122.820 0.146 0.000 2.085 32 A HA 0.172 4.561 4.320 0.115 0.000 0.208 32 A C 0.938 178.582 177.584 0.100 0.000 1.191 32 A CA 1.245 53.348 52.037 0.110 0.000 0.799 32 A CB 0.515 19.558 19.000 0.071 0.000 0.877 32 A HN 0.385 8.614 8.150 0.132 0.000 0.473 33 R N -1.350 119.212 120.500 0.103 0.000 2.148 33 R HA -0.240 4.111 4.340 0.018 0.000 0.227 33 R C 0.096 176.407 176.300 0.019 0.000 1.103 33 R CA 0.629 56.757 56.100 0.046 0.000 0.983 33 R CB 0.327 30.644 30.300 0.029 0.000 0.874 33 R HN 0.141 8.488 8.270 0.128 0.000 0.451 34 G N -3.919 104.941 108.800 0.099 0.000 2.916 34 G HA2 -0.417 3.618 3.960 0.125 0.000 0.533 34 G HA3 -0.417 3.537 3.960 -0.010 0.000 0.533 34 G C -0.109 174.504 174.900 -0.478 0.000 1.516 34 G CA -0.221 44.846 45.100 -0.055 0.000 0.944 34 G HN -0.577 7.825 8.290 0.240 0.031 0.555 35 E N -1.604 118.141 120.200 -0.759 0.000 2.396 35 E HA -0.393 3.507 4.350 -0.750 0.000 0.200 35 E C 1.193 177.735 176.600 -0.097 0.000 1.023 35 E CA 1.986 58.062 56.400 -0.540 0.000 0.857 35 E CB -0.489 29.056 29.700 -0.258 0.000 0.775 35 E HN 0.454 8.468 8.360 -0.577 0.000 0.525 36 T N -2.445 112.042 114.554 -0.111 0.000 2.781 36 T HA -0.205 4.163 4.350 0.030 0.000 0.252 36 T C 1.200 175.683 174.700 -0.361 0.000 1.039 36 T CA 2.416 64.435 62.100 -0.136 0.000 1.147 36 T CB -0.186 68.635 68.868 -0.079 0.000 0.865 36 T HN -0.491 7.572 8.240 -0.150 0.088 0.423 37 D N 1.009 121.280 120.400 -0.215 0.000 2.339 37 D HA 0.101 4.588 4.640 -0.255 0.000 0.217 37 D C -0.324 175.880 176.300 -0.160 0.000 1.050 37 D CA 0.243 54.128 54.000 -0.192 0.000 0.856 37 D CB 0.924 41.660 40.800 -0.108 0.000 0.922 37 D HN -0.310 7.971 8.370 -0.148 0.000 0.518 38 C N -0.505 118.698 119.300 -0.160 0.000 2.351 38 C HA 0.276 4.644 4.460 -0.153 0.000 0.326 38 C C 0.544 175.444 174.990 -0.150 0.000 1.272 38 C CA -2.010 56.927 59.018 -0.134 0.000 1.650 38 C CB 1.362 29.099 27.740 -0.004 0.000 2.257 38 C HN -0.180 7.934 8.230 -0.186 0.004 0.505 39 R N 4.304 124.622 120.500 -0.304 0.000 2.115 39 R HA -0.165 4.130 4.340 -0.075 0.000 0.230 39 R C 0.205 176.419 176.300 -0.145 0.000 1.111 39 R CA 1.747 57.691 56.100 -0.261 0.000 0.976 39 R CB 0.315 30.369 30.300 -0.411 0.000 0.870 39 R HN 0.377 8.390 8.270 -0.429 0.000 0.445 40 F N -1.754 118.243 119.950 0.079 0.000 2.484 40 F HA -0.058 4.535 4.527 0.026 -0.050 0.360 40 F C -0.246 175.609 175.800 0.091 0.000 1.101 40 F CA -1.276 56.765 58.000 0.069 0.000 1.251 40 F CB -0.197 38.849 39.000 0.077 0.000 1.132 40 F HN -0.951 6.953 8.300 -0.631 0.017 0.570 41 A N 2.270 125.177 122.820 0.145 0.000 2.425 41 A HA 0.033 4.367 4.320 0.024 0.000 0.249 41 A C -1.448 176.078 177.584 -0.096 0.000 1.084 41 A CA -0.174 51.801 52.037 -0.103 0.000 0.781 41 A CB 1.321 19.923 19.000 -0.663 0.000 1.019 41 A HN -0.027 8.195 8.150 0.120 0.000 0.490 42 H N 2.315 121.114 119.070 -0.451 0.000 2.673 42 H HA 0.272 4.138 4.556 -1.150 0.000 0.293 42 H C -2.154 172.727 175.328 -0.745 0.000 1.065 42 H CA -3.582 51.860 56.048 -1.011 0.000 1.236 42 H CB 2.165 31.190 29.762 -1.228 0.000 1.389 42 H HN 0.235 8.506 8.280 -0.016 0.000 0.481 43 P HA 0.030 4.531 4.420 0.134 0.000 0.269 43 P C -1.108 176.384 177.300 0.320 0.000 1.263 43 P CA -0.250 62.870 63.100 0.033 0.000 0.813 43 P CB -0.170 31.558 31.700 0.047 0.000 0.868 44 A N 5.833 128.844 122.820 0.319 0.000 1.898 44 A HA -0.235 4.423 4.320 0.564 0.000 0.216 44 A C 1.347 179.077 177.584 0.244 0.000 1.181 44 A CA 1.976 54.228 52.037 0.359 0.000 0.620 44 A CB -0.398 18.745 19.000 0.239 0.000 0.819 44 A HN 0.326 8.643 8.150 0.278 0.000 0.442 45 D N -1.954 118.553 120.400 0.178 0.000 2.123 45 D HA -0.115 4.582 4.640 0.095 0.000 0.200 45 D C 0.316 176.683 176.300 0.112 0.000 0.976 45 D CA 1.096 55.165 54.000 0.116 0.000 0.831 45 D CB -0.028 40.823 40.800 0.086 0.000 0.974 45 D HN -0.254 8.227 8.370 0.185 0.000 0.469 46 S N -2.096 113.688 115.700 0.140 0.000 3.706 46 S HA -0.223 4.321 4.470 0.124 0.000 0.363 46 S C -0.660 173.981 174.600 0.069 0.000 0.999 46 S CA 0.840 59.109 58.200 0.116 0.000 1.143 46 S CB -0.367 62.901 63.200 0.113 0.000 0.902 46 S HN -0.010 8.399 8.310 0.165 0.000 0.476 47 T N 0.398 114.990 114.554 0.064 0.000 3.028 47 T HA 0.070 4.442 4.350 0.036 0.000 0.250 47 T C 0.647 175.372 174.700 0.042 0.000 0.979 47 T CA 1.273 63.399 62.100 0.044 0.000 1.004 47 T CB 0.369 69.259 68.868 0.037 0.000 1.120 47 T HN -0.377 7.909 8.240 0.077 0.000 0.482 48 M N 2.967 122.600 119.600 0.055 0.000 3.092 48 M HA 0.085 4.595 4.480 0.050 0.000 0.228 48 M C -1.914 174.414 176.300 0.047 0.000 1.301 48 M CA -0.097 55.238 55.300 0.058 0.000 1.216 48 M CB -0.935 31.716 32.600 0.085 0.000 1.356 48 M HN -0.250 8.080 8.290 0.067 0.000 0.463 49 I N -0.758 119.831 120.570 0.033 0.000 2.377 49 I HA 0.033 4.208 4.170 0.009 0.000 0.293 49 I C -1.242 174.881 176.117 0.011 0.000 0.987 49 I CA -0.933 60.376 61.300 0.016 0.000 1.185 49 I CB 1.600 39.609 38.000 0.015 0.000 1.341 49 I HN -0.911 7.210 8.210 0.034 0.110 0.455 50 D N 6.920 127.322 120.400 0.003 0.000 2.274 50 D HA 0.221 4.864 4.640 0.005 0.000 0.239 50 D C 0.619 176.914 176.300 -0.008 0.000 1.104 50 D CA -0.852 53.149 54.000 0.001 0.000 0.840 50 D CB 2.237 43.039 40.800 0.003 0.000 1.100 50 D HN 0.409 8.778 8.370 -0.001 0.000 0.477 51 T N 3.193 117.743 114.554 -0.007 0.000 3.215 51 T HA -0.089 4.251 4.350 -0.016 0.000 0.254 51 T C 0.477 175.169 174.700 -0.014 0.000 1.149 51 T CA 1.469 63.562 62.100 -0.012 0.000 1.042 51 T CB -0.401 68.461 68.868 -0.009 0.000 0.966 51 T HN 0.320 8.559 8.240 -0.002 0.000 0.534 52 S N -0.880 114.814 115.700 -0.011 0.000 2.468 52 S HA 0.013 4.476 4.470 -0.012 0.000 0.226 52 S C 0.464 175.055 174.600 -0.016 0.000 1.051 52 S CA 1.265 59.458 58.200 -0.011 0.000 0.943 52 S CB 0.746 63.942 63.200 -0.006 0.000 0.810 52 S HN -0.183 8.010 8.310 -0.009 0.111 0.509 53 D N -0.819 119.570 120.400 -0.018 0.000 2.461 53 D HA 0.118 4.743 4.640 -0.026 0.000 0.266 53 D C -0.409 175.869 176.300 -0.038 0.000 1.085 53 D CA 0.279 54.264 54.000 -0.025 0.000 0.887 53 D CB 2.064 42.853 40.800 -0.018 0.000 1.309 53 D HN -0.597 7.763 8.370 -0.015 0.000 0.498 54 N N -2.151 116.528 118.700 -0.036 0.000 2.816 54 N HA -0.270 4.543 4.740 -0.039 -0.097 0.247 54 N C -2.330 173.144 175.510 -0.060 0.000 1.100 54 N CA 1.354 54.374 53.050 -0.050 0.000 0.687 54 N CB -1.100 37.346 38.487 -0.069 0.000 1.003 54 N HN 0.225 8.503 8.380 -0.025 0.087 0.554 55 T N -7.900 106.629 114.554 -0.042 0.000 2.893 55 T HA 0.728 5.190 4.350 -0.062 -0.149 0.291 55 T C -0.981 173.702 174.700 -0.029 0.000 1.028 55 T CA -2.485 59.589 62.100 -0.042 0.000 0.995 55 T CB 3.354 72.206 68.868 -0.026 0.000 1.051 55 T HN -0.795 7.428 8.240 -0.028 0.000 0.470 56 V N -0.794 119.093 119.914 -0.044 0.000 2.667 56 V HA 0.585 4.719 4.120 0.023 0.000 0.308 56 V C -0.207 175.915 176.094 0.046 0.000 1.048 56 V CA -2.471 59.825 62.300 -0.007 0.000 0.928 56 V CB 2.730 34.506 31.823 -0.078 0.000 1.004 56 V HN 0.593 8.741 8.190 -0.071 0.000 0.444 57 T N 5.627 120.242 114.554 0.101 0.000 2.900 57 T HA 0.163 4.686 4.350 0.016 -0.164 0.307 57 T C -0.175 174.615 174.700 0.150 0.000 1.065 57 T CA 0.885 63.029 62.100 0.074 0.000 1.105 57 T CB 0.515 69.411 68.868 0.046 0.000 0.979 57 T HN 0.270 8.586 8.240 0.127 0.000 0.544 58 V N 2.201 122.149 119.914 0.056 0.000 2.448 58 V HA 0.132 4.425 4.120 0.289 0.000 0.295 58 V C -0.876 175.246 176.094 0.046 0.000 1.025 58 V CA -1.300 61.082 62.300 0.136 0.000 0.859 58 V CB 2.021 33.911 31.823 0.112 0.000 0.988 58 V HN -0.109 8.054 8.190 -0.044 0.000 0.431 59 C N 8.182 127.598 119.300 0.194 0.000 2.667 59 C HA -0.027 4.538 4.460 0.176 0.000 0.392 59 C C 0.583 175.633 174.990 0.099 0.000 1.332 59 C CA 0.877 60.025 59.018 0.217 0.000 1.594 59 C CB -1.123 26.841 27.740 0.373 0.000 2.345 59 C HN 0.242 8.650 8.230 0.296 0.000 0.594 60 M N 8.308 127.929 119.600 0.034 0.000 2.067 60 M HA -0.359 4.116 4.480 -0.008 0.000 0.260 60 M C 1.040 177.352 176.300 0.020 0.000 1.069 60 M CA 3.032 58.337 55.300 0.008 0.000 1.117 60 M CB -0.337 32.257 32.600 -0.010 0.000 1.334 60 M HN 0.528 8.813 8.290 -0.009 0.000 0.407 61 D N -1.755 118.683 120.400 0.062 0.000 2.127 61 D HA -0.382 4.276 4.640 0.030 0.000 0.190 61 D C 2.286 178.613 176.300 0.045 0.000 1.000 61 D CA 3.518 57.554 54.000 0.060 0.000 0.839 61 D CB -0.610 40.251 40.800 0.101 0.000 0.955 61 D HN 0.110 8.534 8.370 0.089 0.000 0.446 62 Y N -0.087 120.152 120.300 -0.101 0.000 2.069 62 Y HA -0.411 4.032 4.550 -0.178 0.000 0.278 62 Y C 2.369 178.156 175.900 -0.189 0.000 1.175 62 Y CA 2.683 60.642 58.100 -0.234 0.000 1.134 62 Y CB -0.053 38.022 38.460 -0.642 0.000 0.965 62 Y HN -0.887 7.497 8.280 0.173 0.000 0.498 63 I N -3.392 117.019 120.570 -0.265 0.000 2.185 63 I HA -0.409 3.618 4.170 -0.460 -0.132 0.246 63 I C 1.373 177.333 176.117 -0.261 0.000 1.088 63 I CA 2.545 63.660 61.300 -0.307 0.000 1.347 63 I CB -1.151 36.764 38.000 -0.141 0.000 1.041 63 I HN -0.499 7.662 8.210 -0.082 0.000 0.415 64 K N -2.658 117.644 120.400 -0.164 0.000 2.209 64 K HA -0.206 4.041 4.320 -0.122 0.000 0.204 64 K C 0.854 177.368 176.600 -0.144 0.000 1.048 64 K CA 1.277 57.489 56.287 -0.125 0.000 0.940 64 K CB 0.533 32.990 32.500 -0.071 0.000 0.729 64 K HN -0.304 7.775 8.250 -0.119 0.100 0.451 65 G N -2.925 105.765 108.800 -0.184 0.000 2.380 65 G HA2 -0.267 3.553 3.960 -0.253 0.000 0.197 65 G HA3 -0.267 3.619 3.960 -0.123 0.000 0.197 65 G C -1.326 173.544 174.900 -0.050 0.000 1.001 65 G CA -0.382 44.623 45.100 -0.159 0.000 0.668 65 G HN 0.257 8.247 8.290 -0.212 0.172 0.483 66 R N -0.295 120.198 120.500 -0.013 0.000 2.371 66 R HA 0.364 4.739 4.340 0.058 0.000 0.312 66 R C -1.693 174.655 176.300 0.079 0.000 0.980 66 R CA -1.508 54.616 56.100 0.039 0.000 0.867 66 R CB 0.546 30.857 30.300 0.018 0.000 1.163 66 R HN -0.633 7.555 8.270 -0.035 0.061 0.492 67 C N 6.831 126.213 119.300 0.137 0.000 2.258 67 C HA 0.273 4.816 4.460 0.138 0.000 0.321 67 C C -0.604 174.452 174.990 0.112 0.000 1.168 67 C CA -0.700 58.413 59.018 0.158 0.000 1.531 67 C CB -1.147 26.740 27.740 0.246 0.000 2.095 67 C HN 0.729 9.052 8.230 0.154 0.000 0.449 68 M N 5.367 125.017 119.600 0.082 0.000 2.747 68 M HA 0.269 4.776 4.480 0.045 0.000 0.402 68 M C -0.662 175.665 176.300 0.045 0.000 1.238 68 M CA -0.413 54.919 55.300 0.052 0.000 0.877 68 M CB 0.505 33.128 32.600 0.038 0.000 1.424 68 M HN 0.172 8.512 8.290 0.084 0.000 0.511 69 R N 1.636 122.174 120.500 0.064 0.000 2.863 69 R HA -0.122 4.253 4.340 0.059 0.000 0.273 69 R C 0.259 176.569 176.300 0.018 0.000 1.057 69 R CA 0.518 56.653 56.100 0.058 0.000 1.191 69 R CB 0.689 31.051 30.300 0.103 0.000 1.104 69 R HN -0.244 8.080 8.270 0.090 0.000 0.519 70 E N 1.463 121.670 120.200 0.011 0.000 2.104 70 E HA -0.125 4.218 4.350 -0.012 0.000 0.278 70 E C -0.301 176.270 176.600 -0.048 0.000 1.127 70 E CA 0.649 57.042 56.400 -0.012 0.000 0.897 70 E CB -0.610 29.089 29.700 -0.001 0.000 1.043 70 E HN 0.243 8.620 8.360 0.029 0.000 0.410 71 K N 1.713 122.077 120.400 -0.061 0.000 3.150 71 K HA -0.328 3.940 4.320 -0.087 0.000 0.267 71 K C -0.723 175.779 176.600 -0.164 0.000 1.028 71 K CA 0.490 56.720 56.287 -0.095 0.000 0.753 71 K CB -2.518 29.934 32.500 -0.081 0.000 1.288 71 K HN 0.514 8.737 8.250 -0.045 0.000 0.473 72 C N 0.140 119.343 119.300 -0.162 0.000 2.106 72 C HA -0.229 4.028 4.460 -0.337 0.000 0.402 72 C C 0.582 175.344 174.990 -0.380 0.000 1.548 72 C CA 1.522 60.385 59.018 -0.259 0.000 1.432 72 C CB 0.072 27.744 27.740 -0.113 0.000 2.584 72 C HN 0.133 8.302 8.230 -0.101 0.000 0.604 73 K N 7.566 127.547 120.400 -0.698 0.000 3.045 73 K HA 0.235 4.376 4.320 -0.298 0.000 0.211 73 K C -1.664 174.665 176.600 -0.452 0.000 1.141 73 K CA -0.663 55.325 56.287 -0.498 0.000 1.036 73 K CB 0.021 32.306 32.500 -0.359 0.000 0.851 73 K HN 0.083 7.626 8.250 -1.179 0.000 0.462 74 Y N -2.368 117.952 120.300 0.033 0.000 2.570 74 Y HA 0.182 4.801 4.550 0.116 0.000 0.345 74 Y C -0.570 175.413 175.900 0.137 0.000 1.014 74 Y CA -2.387 55.779 58.100 0.110 0.000 1.063 74 Y CB 1.825 40.373 38.460 0.146 0.000 1.272 74 Y HN -0.939 7.120 8.280 -0.270 0.059 0.477 75 F N 1.038 121.135 119.950 0.245 0.000 2.471 75 F HA 0.034 4.609 4.527 0.080 0.000 0.353 75 F C -1.171 174.808 175.800 0.297 0.000 1.113 75 F CA 0.114 58.215 58.000 0.168 0.000 1.262 75 F CB 1.872 40.945 39.000 0.122 0.000 1.146 75 F HN -0.126 8.493 8.300 0.531 0.000 0.578 76 H N 6.509 124.939 119.070 -1.068 0.000 2.673 76 H HA 0.293 4.665 4.556 -0.307 0.000 0.293 76 H C -2.054 172.708 175.328 -0.944 0.000 1.065 76 H CA -4.049 51.532 56.048 -0.779 0.000 1.236 76 H CB 2.368 31.627 29.762 -0.838 0.000 1.389 76 H HN 0.075 7.654 8.280 -1.168 0.000 0.481 77 P HA 0.150 4.680 4.420 0.183 0.000 0.272 77 P C -2.172 175.126 177.300 -0.004 0.000 1.240 77 P CA -1.559 61.563 63.100 0.037 0.000 0.791 77 P CB -0.215 31.607 31.700 0.204 0.000 0.978 78 P HA -0.023 4.370 4.420 -0.044 0.000 0.282 78 P C 0.455 177.571 177.300 -0.306 0.000 1.286 78 P CA -0.777 62.210 63.100 -0.188 0.000 0.777 78 P CB 0.490 32.040 31.700 -0.251 0.000 1.184 79 A N -0.220 122.478 122.820 -0.203 0.000 1.828 79 A HA -0.292 3.926 4.320 -0.171 0.000 0.215 79 A C 1.529 178.995 177.584 -0.196 0.000 1.203 79 A CA 3.748 55.693 52.037 -0.153 0.000 0.614 79 A CB -1.151 17.829 19.000 -0.033 0.000 0.844 79 A HN 0.397 8.495 8.150 -0.086 0.000 0.445 80 H N -2.274 116.781 119.070 -0.026 0.000 2.297 80 H HA -0.363 4.175 4.556 -0.029 0.000 0.289 80 H C 2.454 177.769 175.328 -0.023 0.000 1.105 80 H CA 2.863 58.896 56.048 -0.026 0.000 1.219 80 H CB -1.323 28.424 29.762 -0.026 0.000 1.351 80 H HN 0.131 8.474 8.280 0.105 0.000 0.481 81 L N 0.689 121.588 121.223 -0.540 0.000 1.976 81 L HA -0.404 3.917 4.340 -0.031 0.000 0.209 81 L C 2.124 178.911 176.870 -0.138 0.000 1.071 81 L CA 2.628 57.338 54.840 -0.217 0.000 0.746 81 L CB -0.406 41.512 42.059 -0.235 0.000 0.890 81 L HN -0.573 6.694 8.230 -1.611 -0.003 0.432 82 Q N -2.114 117.571 119.800 -0.191 0.000 2.250 82 Q HA -0.545 3.711 4.340 -0.139 0.000 0.215 82 Q C 2.413 178.337 176.000 -0.126 0.000 1.002 82 Q CA 3.246 58.946 55.803 -0.172 0.000 0.910 82 Q CB -0.232 28.342 28.738 -0.274 0.000 0.939 82 Q HN 0.207 8.208 8.270 -0.272 0.106 0.416 83 A N -1.013 121.746 122.820 -0.101 0.000 1.840 83 A HA -0.372 3.906 4.320 -0.070 0.000 0.214 83 A C 1.424 178.990 177.584 -0.030 0.000 1.198 83 A CA 2.958 54.959 52.037 -0.060 0.000 0.608 83 A CB -0.681 18.296 19.000 -0.038 0.000 0.839 83 A HN -0.239 7.821 8.150 -0.114 0.021 0.443 84 K N -1.048 119.342 120.400 -0.015 0.000 2.127 84 K HA -0.413 3.912 4.320 0.007 0.000 0.212 84 K C 2.666 179.266 176.600 0.001 0.000 1.050 84 K CA 3.301 59.590 56.287 0.002 0.000 0.929 84 K CB -0.128 32.382 32.500 0.016 0.000 0.715 84 K HN -0.706 7.534 8.250 -0.016 0.000 0.457 85 I N -1.976 118.589 120.570 -0.009 0.000 2.193 85 I HA -0.406 3.767 4.170 0.006 0.000 0.240 85 I C 1.651 177.763 176.117 -0.007 0.000 1.084 85 I CA 3.172 64.469 61.300 -0.005 0.000 1.365 85 I CB -0.008 37.988 38.000 -0.007 0.000 1.064 85 I HN -0.524 7.661 8.210 -0.021 0.013 0.410 86 K N -0.258 120.128 120.400 -0.024 0.000 2.015 86 K HA -0.558 3.749 4.320 -0.021 0.000 0.216 86 K C 2.465 179.076 176.600 0.019 0.000 1.052 86 K CA 3.934 60.209 56.287 -0.019 0.000 0.937 86 K CB -0.300 32.172 32.500 -0.048 0.000 0.719 86 K HN -0.683 7.486 8.250 -0.041 0.056 0.446 87 A N -2.875 119.958 122.820 0.022 0.000 1.915 87 A HA -0.320 4.047 4.320 0.079 0.000 0.220 87 A C 0.402 178.011 177.584 0.040 0.000 1.198 87 A CA 2.658 54.722 52.037 0.044 0.000 0.647 87 A CB -0.678 18.337 19.000 0.025 0.000 0.825 87 A HN -0.067 8.086 8.150 0.005 0.000 0.456 88 A N -2.808 120.025 122.820 0.023 0.000 1.884 88 A HA -0.389 3.937 4.320 0.010 0.000 0.219 88 A C 2.278 179.875 177.584 0.021 0.000 1.197 88 A CA 2.562 54.609 52.037 0.016 0.000 0.637 88 A CB -0.506 18.500 19.000 0.012 0.000 0.827 88 A HN -0.574 7.499 8.150 0.016 0.087 0.450 89 Q N -2.783 117.037 119.800 0.033 0.000 2.002 89 Q HA -0.249 4.107 4.340 0.026 0.000 0.204 89 Q C 1.347 177.394 176.000 0.078 0.000 0.988 89 Q CA 1.792 57.621 55.803 0.043 0.000 0.843 89 Q CB 0.073 28.834 28.738 0.038 0.000 0.908 89 Q HN -0.482 7.804 8.270 0.028 0.000 0.420 90 H N 1.294 120.353 119.070 -0.017 0.000 3.015 90 H HA -0.081 4.466 4.556 -0.014 0.000 0.268 90 H C -0.718 174.603 175.328 -0.013 0.000 1.113 90 H CA -0.720 55.318 56.048 -0.016 0.000 1.479 90 H CB 0.137 29.888 29.762 -0.019 0.000 1.493 90 H HN -0.670 7.709 8.280 0.165 0.000 0.486 91 Q N 4.103 123.764 119.800 -0.232 0.000 2.549 91 Q HA -0.353 3.923 4.340 -0.107 0.000 0.347 91 Q C -1.183 174.680 176.000 -0.227 0.000 1.081 91 Q CA 1.636 57.319 55.803 -0.199 0.000 1.093 91 Q CB 0.064 28.689 28.738 -0.187 0.000 1.067 91 Q HN 0.118 8.273 8.270 -0.193 0.000 0.398 92 A N 3.806 126.561 122.820 -0.108 0.000 2.536 92 A HA 0.132 4.399 4.320 -0.088 0.000 0.293 92 A C -1.822 175.739 177.584 -0.039 0.000 1.119 92 A CA -0.739 51.256 52.037 -0.070 0.000 0.654 92 A CB 1.652 20.636 19.000 -0.027 0.000 1.291 92 A HN 0.031 8.135 8.150 -0.076 0.000 0.439 93 N N 0.041 118.726 118.700 -0.025 0.000 2.515 93 N HA 0.120 4.848 4.740 -0.020 0.000 0.279 93 N C -0.816 174.689 175.510 -0.010 0.000 1.164 93 N CA -0.358 52.682 53.050 -0.017 0.000 0.982 93 N CB 0.501 38.979 38.487 -0.014 0.000 1.170 93 N HN -0.007 8.360 8.380 -0.022 0.000 0.474 94 Q N 0.502 120.297 119.800 -0.008 0.000 2.226 94 Q HA 0.135 4.473 4.340 -0.003 0.000 0.256 94 Q C -0.586 175.412 176.000 -0.004 0.000 0.962 94 Q CA -0.327 55.473 55.803 -0.005 0.000 0.887 94 Q CB 1.399 30.135 28.738 -0.004 0.000 1.282 94 Q HN 0.051 8.315 8.270 -0.010 0.000 0.449 95 A N 1.585 124.404 122.820 -0.003 0.000 2.259 95 A HA 0.123 4.441 4.320 -0.004 0.000 0.278 95 A C -0.538 177.044 177.584 -0.004 0.000 1.107 95 A CA -0.438 51.597 52.037 -0.003 0.000 0.828 95 A CB 0.374 19.372 19.000 -0.004 0.000 1.111 95 A HN 0.254 8.402 8.150 -0.002 0.000 0.498 96 A N -1.454 121.363 122.820 -0.004 0.000 2.364 96 A HA -0.031 4.287 4.320 -0.003 0.000 0.258 96 A C -0.283 177.299 177.584 -0.004 0.000 1.131 96 A CA -0.299 51.736 52.037 -0.004 0.000 0.800 96 A CB 0.228 19.226 19.000 -0.004 0.000 1.086 96 A HN -0.063 8.084 8.150 -0.004 0.000 0.508 97 V N -4.662 115.250 119.914 -0.003 0.000 2.716 97 V HA 0.258 4.376 4.120 -0.003 0.000 0.304 97 V C -0.199 175.892 176.094 -0.004 0.000 1.053 97 V CA -0.538 61.761 62.300 -0.002 0.000 0.984 97 V CB 0.940 32.763 31.823 0.000 0.000 1.021 97 V HN -0.198 7.991 8.190 -0.002 0.000 0.467 98 A N 0.000 122.817 122.820 -0.005 0.000 2.254 98 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 98 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 98 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 98 A HN 0.000 8.147 8.150 -0.004 0.000 0.486