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 1rod_1_B DATA FIRST_RESID 1 DATA SEQUENCE SAKELRcQcI KTYSKPFHPK FIKELRVIES GPHcANTEII VKLSDGRELc DATA SEQUENCE LDPASPIVKK IIEKMLNSDK SN 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 S HA 0.000 4.470 4.470 -0.001 0.000 0.000 1 S C 0.000 174.599 174.600 -0.001 0.000 0.000 1 S CA 0.000 58.200 58.200 -0.001 0.000 0.000 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.000 2 A N 1.871 124.690 122.820 -0.001 0.000 2.299 2 A HA 0.270 4.589 4.320 -0.001 0.000 0.332 2 A C -0.620 176.964 177.584 -0.001 0.000 1.131 2 A CA -0.427 51.609 52.037 -0.001 0.000 0.844 2 A CB 1.436 20.435 19.000 -0.002 0.000 1.251 2 A HN -0.103 8.046 8.150 -0.001 0.000 0.486 3 K N 1.376 121.776 120.400 -0.001 0.000 2.569 3 K HA -0.195 4.125 4.320 0.000 0.000 0.280 3 K C -0.197 176.403 176.600 0.000 0.000 0.984 3 K CA -0.126 56.161 56.287 0.000 0.000 1.064 3 K CB 0.555 33.056 32.500 0.000 0.000 0.866 3 K HN 0.136 8.385 8.250 -0.001 0.000 0.492 4 E N 1.855 122.056 120.200 0.001 0.000 2.765 4 E HA -0.282 4.069 4.350 0.001 0.000 0.256 4 E C 0.677 177.278 176.600 0.002 0.000 0.935 4 E CA 0.568 56.969 56.400 0.001 0.000 0.954 4 E CB 0.302 30.003 29.700 0.002 0.000 0.908 4 E HN -0.071 8.290 8.360 0.001 0.000 0.500 5 L N 2.173 123.397 121.223 0.001 0.000 2.558 5 L HA -0.247 4.093 4.340 0.000 0.000 0.301 5 L C 0.810 177.682 176.870 0.003 0.000 1.267 5 L CA 0.932 55.773 54.840 0.001 0.000 0.854 5 L CB -0.105 41.955 42.059 0.001 0.000 1.103 5 L HN 0.132 8.363 8.230 0.001 0.000 0.522 6 R N 0.342 120.845 120.500 0.004 0.000 2.611 6 R HA -0.011 4.334 4.340 0.008 0.000 0.243 6 R C 0.033 176.338 176.300 0.008 0.000 1.260 6 R CA -0.263 55.841 56.100 0.007 0.000 1.095 6 R CB 0.624 30.928 30.300 0.008 0.000 1.259 6 R HN -0.121 8.150 8.270 0.003 0.000 0.575 7 c N -0.565 118.043 118.600 0.012 0.000 4.604 7 c HA -0.181 4.394 4.570 0.009 0.000 0.295 7 c C 1.580 175.675 174.090 0.009 0.000 1.214 7 c CA 2.142 58.478 56.329 0.012 0.000 1.858 7 c CB -0.809 41.712 42.510 0.019 0.000 2.000 7 c HN 0.458 8.697 8.230 0.015 0.000 0.404 8 Q N -1.780 118.027 119.800 0.012 0.000 2.205 8 Q HA -0.076 4.270 4.340 0.010 0.000 0.193 8 Q C -0.680 175.327 176.000 0.013 0.000 0.995 8 Q CA 1.537 57.347 55.803 0.013 0.000 0.842 8 Q CB 1.439 30.187 28.738 0.017 0.000 0.941 8 Q HN 0.446 8.726 8.270 0.017 0.000 0.515 9 c N -3.338 115.272 118.600 0.016 0.000 3.321 9 c HA 0.410 4.982 4.570 0.004 0.000 0.329 9 c C -0.731 173.367 174.090 0.013 0.000 1.394 9 c CA -1.917 54.419 56.329 0.011 0.000 1.291 9 c CB 2.321 44.837 42.510 0.011 0.000 1.606 9 c HN -0.091 8.152 8.230 0.021 0.000 0.463 10 I N 0.059 120.632 120.570 0.006 0.000 4.327 10 I HA 0.256 4.516 4.170 0.014 -0.082 0.331 10 I C -1.071 175.049 176.117 0.005 0.000 1.348 10 I CA -0.285 61.019 61.300 0.007 0.000 1.152 10 I CB 0.841 38.843 38.000 0.003 0.000 1.151 10 I HN 0.165 8.373 8.210 -0.002 0.000 0.410 11 K N -3.062 117.336 120.400 -0.002 0.000 2.400 11 K HA 0.354 4.848 4.320 0.000 -0.174 0.249 11 K C -0.750 175.856 176.600 0.011 0.000 1.069 11 K CA -2.001 54.282 56.287 -0.007 0.000 0.965 11 K CB 2.084 34.564 32.500 -0.033 0.000 1.365 11 K HN -0.649 7.596 8.250 -0.007 0.000 0.539 12 T N -2.872 111.693 114.554 0.017 0.000 2.652 12 T HA -0.169 4.355 4.350 0.172 -0.070 0.345 12 T C 1.054 175.782 174.700 0.046 0.000 1.051 12 T CA 0.061 62.229 62.100 0.114 0.000 1.021 12 T CB 0.904 69.920 68.868 0.247 0.000 1.141 12 T HN -0.162 8.077 8.240 -0.002 0.000 0.518 13 Y N -2.756 117.647 120.300 0.171 0.000 2.181 13 Y HA -0.317 4.316 4.550 0.066 -0.044 0.284 13 Y C 0.193 176.118 175.900 0.042 0.000 1.179 13 Y CA 2.199 60.346 58.100 0.078 0.000 1.179 13 Y CB -0.268 38.210 38.460 0.030 0.000 0.973 13 Y HN -0.083 8.573 8.280 0.626 0.000 0.519 14 S N -4.902 110.032 115.700 -1.276 0.000 2.138 14 S HA -0.046 4.184 4.470 -0.399 0.000 0.214 14 S C -2.218 171.897 174.600 -0.809 0.000 0.829 14 S CA 0.934 58.620 58.200 -0.856 0.000 1.385 14 S CB 1.043 63.883 63.200 -0.600 0.000 0.905 14 S HN -0.508 6.695 8.310 -1.825 0.012 0.374 15 K N -0.702 118.892 120.400 -1.343 0.000 2.480 15 K HA 0.542 4.748 4.320 -0.189 0.000 0.258 15 K C -3.201 173.505 176.600 0.177 0.000 0.990 15 K CA -3.147 52.934 56.287 -0.343 0.000 0.857 15 K CB 2.514 34.987 32.500 -0.045 0.000 1.384 15 K HN -0.242 6.014 8.250 -3.324 0.000 0.446 16 P HA 0.271 4.979 4.420 0.480 0.000 0.284 16 P C -1.801 175.848 177.300 0.582 0.000 1.258 16 P CA -0.406 62.937 63.100 0.404 0.000 0.824 16 P CB 0.496 32.261 31.700 0.108 0.000 1.038 17 F N -3.515 116.483 119.950 0.080 0.000 2.978 17 F HA 0.200 4.738 4.527 0.019 0.000 0.324 17 F C -1.894 173.894 175.800 -0.020 0.000 1.157 17 F CA -1.730 56.297 58.000 0.045 0.000 0.879 17 F CB 0.702 39.767 39.000 0.110 0.000 1.364 17 F HN -0.313 7.831 8.300 -0.261 0.000 0.465 18 H N 2.607 121.637 119.070 -0.067 0.000 2.944 18 H HA 0.211 4.661 4.556 -0.177 0.000 0.278 18 H C -1.041 174.262 175.328 -0.041 0.000 1.083 18 H CA -1.148 54.831 56.048 -0.116 0.000 1.479 18 H CB 0.226 29.963 29.762 -0.041 0.000 1.486 18 H HN 0.130 8.592 8.280 0.304 0.000 0.493 19 P HA -0.082 4.345 4.420 0.012 0.000 0.234 19 P C 0.553 177.974 177.300 0.202 0.000 1.167 19 P CA 0.948 64.005 63.100 -0.071 0.000 0.763 19 P CB 0.233 31.801 31.700 -0.219 0.000 0.835 20 K N -1.705 118.830 120.400 0.225 0.000 2.057 20 K HA -0.242 4.159 4.320 0.136 0.000 0.207 20 K C 0.562 177.331 176.600 0.281 0.000 1.049 20 K CA 2.782 59.194 56.287 0.209 0.000 0.931 20 K CB -0.640 31.975 32.500 0.191 0.000 0.714 20 K HN 0.112 8.408 8.250 0.209 0.080 0.440 21 F N -3.992 116.034 119.950 0.127 0.000 2.695 21 F HA -0.030 4.536 4.527 0.066 0.000 0.301 21 F C -0.819 175.048 175.800 0.111 0.000 1.182 21 F CA -2.608 55.454 58.000 0.103 0.000 1.412 21 F CB -0.569 38.495 39.000 0.107 0.000 1.056 21 F HN -0.807 7.904 8.300 0.685 0.000 0.522 22 I N -3.981 116.562 120.570 -0.045 0.000 2.471 22 I HA -0.062 3.879 4.170 -0.522 -0.084 0.286 22 I C -0.917 175.071 176.117 -0.216 0.000 1.079 22 I CA -0.207 60.965 61.300 -0.213 0.000 1.398 22 I CB 0.390 38.432 38.000 0.071 0.000 1.403 22 I HN -0.674 7.446 8.210 0.179 0.197 0.530 23 K N 6.389 126.611 120.400 -0.296 0.000 2.116 23 K HA -0.135 4.097 4.320 -0.146 0.000 0.203 23 K C 0.187 176.723 176.600 -0.107 0.000 1.052 23 K CA 1.635 57.813 56.287 -0.182 0.000 0.952 23 K CB 0.961 33.344 32.500 -0.195 0.000 0.729 23 K HN 0.160 8.248 8.250 -0.419 -0.090 0.446 24 E N -1.488 118.653 120.200 -0.100 0.000 2.216 24 E HA 0.102 4.428 4.350 -0.040 0.000 0.260 24 E C -2.385 174.202 176.600 -0.021 0.000 0.880 24 E CA -1.160 55.209 56.400 -0.052 0.000 0.765 24 E CB 1.717 31.386 29.700 -0.051 0.000 1.174 24 E HN -0.596 7.682 8.360 -0.135 0.000 0.417 25 L N 4.783 126.005 121.223 -0.000 0.000 2.270 25 L HA 0.105 4.473 4.340 0.046 0.000 0.286 25 L C -1.244 175.641 176.870 0.025 0.000 1.059 25 L CA -1.033 53.824 54.840 0.027 0.000 0.839 25 L CB 0.235 42.312 42.059 0.030 0.000 1.221 25 L HN 0.328 8.554 8.230 -0.005 0.000 0.431 26 R N 6.310 126.830 120.500 0.033 0.000 2.540 26 R HA 0.185 4.537 4.340 0.021 0.000 0.287 26 R C -2.275 174.048 176.300 0.039 0.000 0.980 26 R CA -0.885 55.232 56.100 0.029 0.000 0.966 26 R CB 2.095 32.409 30.300 0.023 0.000 1.106 26 R HN -0.247 8.057 8.270 0.044 -0.008 0.480 27 V N 2.077 122.010 119.914 0.032 0.000 2.447 27 V HA 0.198 4.433 4.120 0.043 -0.088 0.292 27 V C -0.479 175.635 176.094 0.033 0.000 1.021 27 V CA -2.316 60.005 62.300 0.036 0.000 0.850 27 V CB 2.110 33.952 31.823 0.032 0.000 1.005 27 V HN 0.244 8.449 8.190 0.025 0.000 0.426 28 I N 4.107 124.699 120.570 0.037 0.000 2.352 28 I HA -0.012 4.174 4.170 0.027 0.000 0.303 28 I C -1.016 175.130 176.117 0.048 0.000 1.194 28 I CA -0.024 61.297 61.300 0.035 0.000 1.518 28 I CB -1.708 36.312 38.000 0.032 0.000 1.489 28 I HN -0.010 8.225 8.210 0.042 0.000 0.702 29 E N 5.161 125.389 120.200 0.047 0.000 2.464 29 E HA 0.065 4.453 4.350 0.063 0.000 0.260 29 E C -0.929 175.720 176.600 0.081 0.000 1.318 29 E CA -1.504 54.930 56.400 0.057 0.000 1.571 29 E CB -0.001 29.723 29.700 0.040 0.000 1.525 29 E HN -0.166 8.192 8.360 0.037 0.025 0.449 30 S N 1.108 116.884 115.700 0.126 0.000 2.632 30 S HA 0.103 4.647 4.470 0.123 0.000 0.267 30 S C 1.014 175.790 174.600 0.294 0.000 1.193 30 S CA -0.055 58.260 58.200 0.191 0.000 1.003 30 S CB 1.581 64.838 63.200 0.094 0.000 1.073 30 S HN -0.834 7.377 8.310 0.123 0.173 0.553 31 G N -0.431 108.622 108.800 0.421 0.000 2.394 31 G HA2 0.009 3.963 3.960 -0.010 0.000 0.256 31 G HA3 0.009 3.986 3.960 0.029 0.000 0.256 31 G C -2.306 172.196 174.900 -0.664 0.000 1.504 31 G CA -0.514 44.589 45.100 0.004 0.000 1.051 31 G HN -0.434 8.199 8.290 0.571 0.000 0.550 32 P HA 0.293 4.382 4.420 -0.552 0.000 0.300 32 P C -1.618 175.102 177.300 -0.966 0.000 1.375 32 P CA -0.268 62.379 63.100 -0.755 0.000 0.864 32 P CB -0.276 31.237 31.700 -0.312 0.000 0.958 33 H N 2.837 121.909 119.070 0.004 0.000 5.007 33 H HA 0.034 4.592 4.556 0.003 0.000 0.097 33 H C -0.800 174.531 175.328 0.004 0.000 1.290 33 H CA 0.542 56.592 56.048 0.004 0.000 0.819 33 H CB 0.470 30.235 29.762 0.004 0.000 1.359 33 H HN 0.517 8.576 8.280 -0.367 0.000 0.119 34 c N -0.647 118.155 118.600 0.337 0.000 5.837 34 c HA -0.013 4.635 4.570 0.130 0.000 0.318 34 c C -0.860 173.277 174.090 0.078 0.000 1.001 34 c CA 1.269 57.685 56.329 0.145 0.000 2.281 34 c CB -0.503 42.057 42.510 0.082 0.000 2.000 34 c HN 0.221 8.739 8.230 0.480 0.000 0.412 35 A N 1.555 124.370 122.820 -0.008 0.000 1.848 35 A HA -0.146 4.151 4.320 -0.039 0.000 0.211 35 A C -1.207 176.354 177.584 -0.040 0.000 1.225 35 A CA 2.225 54.217 52.037 -0.075 0.000 0.637 35 A CB 0.007 18.892 19.000 -0.191 0.000 0.867 35 A HN 0.239 8.363 8.150 -0.044 0.000 0.463 36 N N -1.482 117.169 118.700 -0.082 0.000 2.408 36 N HA 0.021 4.770 4.740 0.016 0.000 0.280 36 N C -1.149 174.420 175.510 0.098 0.000 1.002 36 N CA 0.146 53.196 53.050 0.000 0.000 0.907 36 N CB 0.687 39.158 38.487 -0.026 0.000 1.161 36 N HN -0.067 8.172 8.380 -0.234 0.000 0.488 37 T N -0.159 114.451 114.554 0.093 0.000 4.053 37 T HA 0.014 4.425 4.350 0.117 0.010 0.310 37 T C -1.922 172.816 174.700 0.063 0.000 0.887 37 T CA 0.485 62.649 62.100 0.107 0.000 0.831 37 T CB 0.426 69.377 68.868 0.137 0.000 1.144 37 T HN 0.471 8.750 8.240 0.064 0.000 0.735 38 E N -1.168 119.064 120.200 0.053 0.000 2.538 38 E HA 0.306 4.679 4.350 0.038 0.000 0.232 38 E C -1.260 175.366 176.600 0.044 0.000 0.830 38 E CA -1.917 54.509 56.400 0.043 0.000 0.916 38 E CB 3.268 32.993 29.700 0.042 0.000 1.567 38 E HN -0.897 7.495 8.360 0.054 0.000 0.389 39 I N -1.689 118.909 120.570 0.046 0.000 2.934 39 I HA 0.489 4.686 4.170 0.046 0.000 0.315 39 I C -0.524 175.635 176.117 0.070 0.000 0.997 39 I CA -0.164 61.167 61.300 0.052 0.000 1.184 39 I CB 1.676 39.706 38.000 0.050 0.000 1.400 39 I HN -0.276 7.960 8.210 0.044 0.000 0.549 40 I N -2.804 117.813 120.570 0.079 0.000 3.229 40 I HA 0.181 4.544 4.170 0.127 -0.116 0.313 40 I C -2.581 173.603 176.117 0.111 0.000 1.317 40 I CA -0.980 60.380 61.300 0.100 0.000 0.940 40 I CB 4.753 42.795 38.000 0.070 0.000 1.315 40 I HN 0.138 8.390 8.210 0.070 0.000 0.484 41 V N -0.575 119.412 119.914 0.121 0.000 3.285 41 V HA 0.435 4.807 4.120 0.072 -0.208 0.293 41 V C -2.480 173.630 176.094 0.025 0.000 1.563 41 V CA -2.415 59.947 62.300 0.104 0.000 1.058 41 V CB 4.601 36.560 31.823 0.226 0.000 1.142 41 V HN 0.417 8.682 8.190 0.125 0.000 0.470 42 K N 2.700 123.077 120.400 -0.039 0.000 3.098 42 K HA 0.214 4.441 4.320 -0.154 0.000 0.170 42 K C -1.758 174.687 176.600 -0.258 0.000 1.106 42 K CA -1.328 54.876 56.287 -0.138 0.000 0.864 42 K CB 0.859 33.295 32.500 -0.108 0.000 1.047 42 K HN 0.216 8.458 8.250 -0.013 0.000 0.609 43 L N 1.445 122.460 121.223 -0.347 0.000 2.795 43 L HA -0.315 3.752 4.340 -0.457 0.000 0.290 43 L C 1.045 177.446 176.870 -0.781 0.000 1.206 43 L CA 1.571 56.083 54.840 -0.547 0.000 0.919 43 L CB -1.079 40.635 42.059 -0.576 0.000 1.227 43 L HN 0.055 8.076 8.230 -0.349 0.000 0.483 44 S N 4.515 119.392 115.700 -1.373 0.000 4.312 44 S HA -0.452 3.679 4.470 -0.565 0.000 0.534 44 S C -0.055 174.324 174.600 -0.368 0.000 0.948 44 S CA 2.525 60.223 58.200 -0.837 0.000 3.362 44 S CB 0.253 62.909 63.200 -0.906 0.000 2.330 44 S HN 0.125 7.161 8.310 -1.948 0.105 0.319 45 D N -0.482 119.818 120.400 -0.167 0.000 2.894 45 D HA 0.087 4.661 4.640 -0.109 0.000 0.248 45 D C -0.415 175.867 176.300 -0.029 0.000 1.291 45 D CA -0.008 53.944 54.000 -0.080 0.000 0.840 45 D CB -0.550 40.229 40.800 -0.035 0.000 1.044 45 D HN 0.116 8.428 8.370 -0.095 0.000 0.484 46 G N -0.828 107.949 108.800 -0.038 0.000 2.645 46 G HA2 0.299 4.255 3.960 -0.006 0.000 0.210 46 G HA3 0.299 4.311 3.960 0.086 0.000 0.210 46 G C -1.180 173.645 174.900 -0.125 0.000 1.304 46 G CA 0.629 45.726 45.100 -0.005 0.000 0.556 46 G HN -0.445 7.684 8.290 -0.120 0.089 1.003 47 R N 0.855 121.184 120.500 -0.285 0.000 2.686 47 R HA 0.213 4.303 4.340 -0.417 0.000 0.286 47 R C -1.970 173.942 176.300 -0.647 0.000 0.969 47 R CA -0.908 54.814 56.100 -0.630 0.000 0.898 47 R CB 2.933 32.504 30.300 -1.214 0.000 1.183 47 R HN -0.681 7.451 8.270 -0.230 0.000 0.456 48 E N 0.757 120.682 120.200 -0.457 0.000 2.378 48 E HA 0.124 4.305 4.350 -0.281 0.000 0.282 48 E C -2.099 174.476 176.600 -0.041 0.000 0.910 48 E CA -0.367 55.890 56.400 -0.238 0.000 0.816 48 E CB 1.275 30.886 29.700 -0.148 0.000 1.359 48 E HN 0.152 8.314 8.360 -0.329 0.000 0.397 49 L N 0.535 121.798 121.223 0.067 0.000 2.713 49 L HA 0.554 4.954 4.340 0.101 0.000 0.259 49 L C -1.422 175.550 176.870 0.171 0.000 0.968 49 L CA -0.649 54.292 54.840 0.169 0.000 1.094 49 L CB 3.858 46.101 42.059 0.306 0.000 1.607 49 L HN -0.119 8.131 8.230 0.033 0.000 0.356 50 c N -2.628 116.069 118.600 0.162 0.000 2.749 50 c HA 0.701 5.336 4.570 0.107 0.000 0.296 50 c C -0.985 173.215 174.090 0.184 0.000 2.037 50 c CA -1.830 54.577 56.329 0.130 0.000 1.942 50 c CB 0.438 42.998 42.510 0.083 0.000 1.929 50 c HN 0.062 8.381 8.230 0.148 0.000 0.552 51 L N -0.584 120.723 121.223 0.139 0.000 2.710 51 L HA 0.330 4.763 4.340 0.205 0.030 0.262 51 L C -2.508 174.416 176.870 0.090 0.000 0.940 51 L CA 0.929 55.863 54.840 0.157 0.000 0.944 51 L CB 4.309 46.471 42.059 0.172 0.000 1.348 51 L HN 0.030 8.320 8.230 0.101 0.000 0.425 52 D N 3.107 123.549 120.400 0.071 0.000 3.407 52 D HA 0.317 4.978 4.640 0.035 0.000 0.291 52 D C -2.245 174.069 176.300 0.023 0.000 1.309 52 D CA -2.428 51.595 54.000 0.039 0.000 0.747 52 D CB 0.878 41.696 40.800 0.031 0.000 1.343 52 D HN 0.095 8.515 8.370 0.083 -0.000 0.631 53 P HA 0.034 4.454 4.420 -0.000 0.000 0.252 53 P C -0.763 176.530 177.300 -0.012 0.000 1.727 53 P CA -0.787 62.311 63.100 -0.003 0.000 1.134 53 P CB -1.501 30.185 31.700 -0.023 0.000 1.876 54 A N 3.343 126.158 122.820 -0.007 0.000 2.744 54 A HA -0.307 4.010 4.320 -0.006 0.000 0.300 54 A C -0.800 176.778 177.584 -0.010 0.000 1.512 54 A CA 1.194 53.225 52.037 -0.009 0.000 0.851 54 A CB -1.234 17.758 19.000 -0.014 0.000 0.987 54 A HN -0.292 7.831 8.150 -0.004 0.025 0.507 55 S N -3.168 112.528 115.700 -0.006 0.000 2.434 55 S HA 0.186 4.649 4.470 -0.011 0.000 0.318 55 S C -0.805 173.795 174.600 0.000 0.000 1.062 55 S CA -3.158 55.038 58.200 -0.006 0.000 1.116 55 S CB 0.576 63.771 63.200 -0.007 0.000 0.977 55 S HN -0.537 7.737 8.310 -0.002 0.035 0.480 56 P HA -0.035 4.387 4.420 0.003 0.000 0.241 56 P C 0.359 177.660 177.300 0.002 0.000 1.191 56 P CA 0.290 63.390 63.100 0.001 0.000 0.771 56 P CB 0.562 32.261 31.700 -0.002 0.000 0.929 57 I N -0.691 119.879 120.570 0.001 0.000 2.087 57 I HA -0.392 3.778 4.170 0.001 0.000 0.240 57 I C 1.988 178.109 176.117 0.006 0.000 1.054 57 I CA 2.134 63.435 61.300 0.003 0.000 1.311 57 I CB -1.434 36.567 38.000 0.002 0.000 1.024 57 I HN -0.433 7.704 8.210 -0.001 0.072 0.402 58 V N -1.126 118.794 119.914 0.010 0.000 2.594 58 V HA -0.383 3.746 4.120 0.015 0.000 0.253 58 V C 1.760 177.862 176.094 0.014 0.000 1.069 58 V CA 3.601 65.910 62.300 0.015 0.000 1.082 58 V CB -0.500 31.336 31.823 0.022 0.000 0.680 58 V HN -0.138 8.058 8.190 0.010 0.000 0.469 59 K N -2.323 118.083 120.400 0.011 0.000 2.288 59 K HA -0.215 4.111 4.320 0.010 0.000 0.201 59 K C 1.740 178.342 176.600 0.002 0.000 1.048 59 K CA 2.856 59.147 56.287 0.007 0.000 0.956 59 K CB -0.398 32.105 32.500 0.005 0.000 0.746 59 K HN -0.638 7.470 8.250 0.009 0.148 0.461 60 K N -1.341 119.061 120.400 0.002 0.000 2.228 60 K HA -0.171 4.148 4.320 -0.002 0.000 0.202 60 K C 2.136 178.737 176.600 0.001 0.000 1.051 60 K CA 2.732 59.019 56.287 -0.000 0.000 0.960 60 K CB -0.061 32.438 32.500 0.000 0.000 0.743 60 K HN -0.350 7.725 8.250 0.004 0.177 0.458 61 I N 0.109 120.682 120.570 0.004 0.000 2.500 61 I HA -0.305 3.867 4.170 0.004 0.000 0.252 61 I C 1.132 177.251 176.117 0.004 0.000 1.142 61 I CA 2.589 63.892 61.300 0.005 0.000 1.451 61 I CB -0.069 37.937 38.000 0.010 0.000 1.093 61 I HN -0.491 7.580 8.210 0.006 0.142 0.430 62 I N -3.071 117.500 120.570 0.003 0.000 2.584 62 I HA -0.258 3.910 4.170 -0.003 0.000 0.255 62 I C 2.317 178.424 176.117 -0.017 0.000 1.145 62 I CA 0.907 62.204 61.300 -0.005 0.000 1.462 62 I CB -0.895 37.104 38.000 -0.001 0.000 1.102 62 I HN -0.648 7.550 8.210 0.005 0.015 0.433 63 E N 0.783 120.976 120.200 -0.012 0.000 2.150 63 E HA -0.348 3.990 4.350 -0.020 0.000 0.193 63 E C 1.764 178.357 176.600 -0.013 0.000 0.985 63 E CA 3.402 59.793 56.400 -0.014 0.000 0.814 63 E CB -0.568 29.126 29.700 -0.009 0.000 0.752 63 E HN -0.232 7.919 8.360 -0.006 0.204 0.466 64 K N -1.641 118.753 120.400 -0.009 0.000 2.280 64 K HA -0.229 4.087 4.320 -0.007 0.000 0.202 64 K C 2.283 178.877 176.600 -0.010 0.000 1.047 64 K CA 2.419 58.702 56.287 -0.007 0.000 0.942 64 K CB -0.316 32.182 32.500 -0.004 0.000 0.739 64 K HN -0.496 7.726 8.250 -0.007 0.024 0.457 65 M N -0.268 119.324 119.600 -0.014 0.000 2.066 65 M HA -0.385 4.087 4.480 -0.012 0.000 0.259 65 M C 1.724 178.013 176.300 -0.019 0.000 1.074 65 M CA 3.816 59.106 55.300 -0.017 0.000 1.114 65 M CB -0.032 32.552 32.600 -0.027 0.000 1.306 65 M HN -0.674 7.455 8.290 -0.016 0.152 0.411 66 L N -1.531 119.678 121.223 -0.024 0.000 1.971 66 L HA -0.559 3.767 4.340 -0.023 0.000 0.215 66 L C 2.192 179.053 176.870 -0.015 0.000 1.072 66 L CA 3.602 58.429 54.840 -0.022 0.000 0.758 66 L CB -0.799 41.246 42.059 -0.024 0.000 0.889 66 L HN -0.266 7.946 8.230 -0.029 0.000 0.433 67 N N -3.185 115.507 118.700 -0.013 0.000 2.258 67 N HA -0.388 4.347 4.740 -0.009 0.000 0.187 67 N C 1.523 177.028 175.510 -0.008 0.000 1.012 67 N CA 2.454 55.498 53.050 -0.009 0.000 0.870 67 N CB -0.830 37.652 38.487 -0.008 0.000 0.977 67 N HN -0.252 8.119 8.380 -0.014 0.000 0.434 68 S N -2.246 113.449 115.700 -0.008 0.000 2.406 68 S HA -0.176 4.291 4.470 -0.005 0.000 0.228 68 S C 0.748 175.344 174.600 -0.006 0.000 1.020 68 S CA 2.407 60.603 58.200 -0.006 0.000 0.965 68 S CB 0.232 63.428 63.200 -0.006 0.000 0.798 68 S HN -0.258 7.805 8.310 -0.010 0.241 0.488 69 D N 0.260 120.655 120.400 -0.008 0.000 2.317 69 D HA -0.105 4.531 4.640 -0.006 0.000 0.211 69 D C 1.479 177.774 176.300 -0.007 0.000 0.966 69 D CA 1.856 55.852 54.000 -0.008 0.000 0.876 69 D CB 0.307 41.101 40.800 -0.010 0.000 0.927 69 D HN -0.396 7.832 8.370 -0.010 0.137 0.519 70 K N -0.534 119.862 120.400 -0.007 0.000 3.226 70 K HA 0.038 4.354 4.320 -0.006 0.000 0.268 70 K C -0.576 176.022 176.600 -0.005 0.000 1.217 70 K CA 0.367 56.650 56.287 -0.006 0.000 1.242 70 K CB -1.579 30.916 32.500 -0.007 0.000 1.389 70 K HN -0.463 7.595 8.250 -0.008 0.187 0.406 71 S N -1.412 114.285 115.700 -0.004 0.000 2.540 71 S HA 0.062 4.530 4.470 -0.003 0.000 0.218 71 S C -0.278 174.320 174.600 -0.003 0.000 0.977 71 S CA 0.338 58.536 58.200 -0.003 0.000 0.918 71 S CB 1.064 64.262 63.200 -0.003 0.000 0.806 71 S HN -0.188 8.013 8.310 -0.005 0.106 0.496 72 N N 0.000 118.698 118.700 -0.003 0.000 1.763 72 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 72 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 72 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 72 N HN 0.000 8.316 8.380 -0.004 0.062 0.667