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 1l2n_1_A DATA FIRST_RESID 21 DATA SEQUENCE ETHINLKVSD GSSEIFFKIK KTTPLRRLME AFAKRQGKEM DSLRFLYDGI DATA SEQUENCE RIQADQTPED LDMEDNDIIE AHREQI 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 21 E HA 0.000 4.358 4.350 0.014 0.000 0.000 21 E C 0.000 176.618 176.600 0.030 0.000 0.000 21 E CA 0.000 56.411 56.400 0.019 0.000 0.000 21 E CB 0.000 29.712 29.700 0.019 0.000 0.000 22 T N -0.478 114.104 114.554 0.046 0.000 2.885 22 T HA 0.099 4.492 4.350 0.071 0.000 0.322 22 T C -2.824 171.954 174.700 0.130 0.000 1.387 22 T CA -0.842 61.301 62.100 0.072 0.000 1.041 22 T CB 1.820 70.720 68.868 0.052 0.000 1.287 22 T HN -0.467 7.801 8.240 0.048 0.000 0.491 23 H N 5.373 124.452 119.070 0.015 0.000 2.820 23 H HA 0.249 4.818 4.556 0.022 0.000 0.278 23 H C -0.681 174.661 175.328 0.024 0.000 1.142 23 H CA -0.959 55.101 56.048 0.020 0.000 1.346 23 H CB -0.506 29.267 29.762 0.018 0.000 1.438 23 H HN 0.220 8.616 8.280 0.195 0.000 0.473 24 I N -0.078 120.585 120.570 0.155 0.000 3.466 24 I HA 0.454 4.575 4.170 -0.082 0.000 0.311 24 I C -2.708 173.448 176.117 0.064 0.000 1.155 24 I CA -2.585 58.729 61.300 0.023 0.000 0.959 24 I CB 3.830 41.851 38.000 0.034 0.000 1.332 24 I HN -0.080 8.290 8.210 0.266 0.000 0.483 25 N N -0.713 118.012 118.700 0.042 0.000 2.466 25 N HA 0.054 4.865 4.740 0.118 0.000 0.294 25 N C -1.899 173.669 175.510 0.097 0.000 1.129 25 N CA -0.699 52.401 53.050 0.083 0.000 0.931 25 N CB 1.837 40.363 38.487 0.065 0.000 1.193 25 N HN 0.035 8.426 8.380 0.019 0.000 0.500 26 L N -2.096 119.208 121.223 0.134 0.000 2.342 26 L HA 0.933 5.501 4.340 0.102 -0.167 0.271 26 L C -1.767 175.193 176.870 0.151 0.000 1.008 26 L CA -1.361 53.557 54.840 0.131 0.000 0.818 26 L CB 4.108 46.252 42.059 0.141 0.000 1.296 26 L HN 0.941 9.159 8.230 0.168 0.113 0.427 27 K N 4.814 125.295 120.400 0.135 0.000 2.652 27 K HA 0.426 5.013 4.320 0.194 -0.151 0.249 27 K C -2.015 174.671 176.600 0.144 0.000 0.986 27 K CA -1.383 54.997 56.287 0.155 0.000 0.867 27 K CB 3.337 35.913 32.500 0.127 0.000 1.201 27 K HN 0.454 8.680 8.250 0.112 0.091 0.450 28 V N 5.524 125.536 119.914 0.165 0.000 2.370 28 V HA 0.738 5.086 4.120 0.123 -0.154 0.279 28 V C -1.903 174.280 176.094 0.149 0.000 1.029 28 V CA -2.262 60.130 62.300 0.154 0.000 0.870 28 V CB 1.386 33.332 31.823 0.205 0.000 0.984 28 V HN 0.577 8.875 8.190 0.179 0.000 0.451 29 S N 8.235 124.000 115.700 0.109 0.000 2.503 29 S HA 0.495 5.038 4.470 0.121 0.000 0.301 29 S C -1.964 172.679 174.600 0.072 0.000 1.087 29 S CA -0.288 57.971 58.200 0.099 0.000 1.042 29 S CB 2.579 65.830 63.200 0.085 0.000 1.043 29 S HN 0.684 9.044 8.310 0.084 0.000 0.489 30 D N 2.610 123.060 120.400 0.083 0.000 2.653 30 D HA 0.113 4.800 4.640 0.078 0.000 0.258 30 D C -0.214 176.113 176.300 0.045 0.000 1.252 30 D CA -1.327 52.713 54.000 0.068 0.000 0.777 30 D CB 3.636 44.490 40.800 0.091 0.000 1.339 30 D HN -0.605 7.818 8.370 0.089 0.000 0.422 31 G N -0.279 108.510 108.800 -0.019 0.000 2.853 31 G HA2 -0.380 3.548 3.960 -0.055 0.000 0.234 31 G HA3 -0.380 3.512 3.960 -0.114 0.000 0.234 31 G C 0.253 175.150 174.900 -0.005 0.000 1.198 31 G CA 2.192 47.258 45.100 -0.057 0.000 0.767 31 G HN 0.412 8.659 8.290 -0.072 0.000 0.657 32 S N -0.757 114.944 115.700 0.003 0.000 2.666 32 S HA 0.085 4.568 4.470 0.022 0.000 0.239 32 S C -1.362 173.260 174.600 0.038 0.000 1.031 32 S CA -0.644 57.566 58.200 0.018 0.000 1.015 32 S CB 1.150 64.353 63.200 0.005 0.000 0.981 32 S HN -0.122 8.374 8.310 -0.003 -0.188 0.547 33 S N 2.448 118.180 115.700 0.054 0.000 2.409 33 S HA 0.028 4.530 4.470 0.054 0.000 0.308 33 S C -1.511 173.152 174.600 0.104 0.000 1.080 33 S CA 0.128 58.374 58.200 0.077 0.000 1.081 33 S CB -0.412 62.855 63.200 0.112 0.000 1.009 33 S HN -0.063 8.670 8.310 0.051 -0.392 0.502 34 E N 4.739 124.998 120.200 0.099 0.000 2.255 34 E HA 0.365 5.024 4.350 0.156 -0.216 0.256 34 E C -2.037 174.630 176.600 0.112 0.000 0.887 34 E CA -1.683 54.808 56.400 0.152 0.000 0.782 34 E CB 2.134 31.946 29.700 0.187 0.000 1.214 34 E HN -0.385 8.019 8.360 0.074 0.000 0.417 35 I N 3.969 124.583 120.570 0.073 0.000 2.608 35 I HA 0.441 4.194 4.170 -0.695 0.000 0.295 35 I C -2.593 173.484 176.117 -0.067 0.000 1.049 35 I CA -2.326 58.836 61.300 -0.229 0.000 1.063 35 I CB 4.611 42.545 38.000 -0.109 0.000 1.248 35 I HN 0.555 8.849 8.210 0.140 0.000 0.424 36 F N 3.575 123.372 119.950 -0.255 0.000 2.562 36 F HA 0.727 5.350 4.527 -0.062 -0.134 0.319 36 F C -1.294 174.238 175.800 -0.448 0.000 1.154 36 F CA -3.132 54.733 58.000 -0.225 0.000 0.931 36 F CB 1.779 40.664 39.000 -0.191 0.000 1.198 36 F HN 0.046 7.284 8.300 -1.770 0.000 0.444 37 F N 1.630 121.662 119.950 0.136 0.000 2.713 37 F HA 0.239 4.827 4.527 0.103 0.000 0.311 37 F C -1.740 174.118 175.800 0.096 0.000 1.141 37 F CA -0.990 57.062 58.000 0.088 0.000 0.939 37 F CB 5.190 44.206 39.000 0.027 0.000 1.325 37 F HN 0.562 9.004 8.300 0.236 0.000 0.453 38 K N 1.768 122.377 120.400 0.349 0.000 2.118 38 K HA 0.103 4.540 4.320 0.196 0.000 0.267 38 K C -1.336 175.394 176.600 0.218 0.000 0.991 38 K CA -0.342 56.086 56.287 0.235 0.000 0.916 38 K CB 1.023 33.645 32.500 0.202 0.000 1.041 38 K HN 0.165 8.666 8.250 0.418 0.000 0.455 39 I N 2.915 123.618 120.570 0.222 0.000 2.894 39 I HA 0.191 4.430 4.170 0.115 0.000 0.302 39 I C -1.247 175.005 176.117 0.224 0.000 1.188 39 I CA -1.183 60.216 61.300 0.166 0.000 1.014 39 I CB 4.521 42.591 38.000 0.116 0.000 1.242 39 I HN 0.360 8.705 8.210 0.225 0.000 0.430 40 K N 5.544 125.965 120.400 0.035 0.000 3.001 40 K HA 0.103 4.433 4.320 0.017 0.000 0.257 40 K C -1.257 175.352 176.600 0.016 0.000 1.290 40 K CA -1.020 55.215 56.287 -0.086 0.000 1.252 40 K CB -1.276 31.023 32.500 -0.335 0.000 1.656 40 K HN 0.344 8.582 8.250 -0.019 0.000 0.351 41 K N -2.201 118.252 120.400 0.089 0.000 2.633 41 K HA 0.046 4.488 4.320 0.055 -0.089 0.268 41 K C -1.256 175.387 176.600 0.071 0.000 1.005 41 K CA 0.135 56.459 56.287 0.061 0.000 0.976 41 K CB 1.252 33.772 32.500 0.033 0.000 1.372 41 K HN -0.653 7.620 8.250 0.150 0.067 0.420 42 T N 1.685 116.273 114.554 0.056 0.000 2.851 42 T HA -0.136 4.246 4.350 0.053 0.000 0.262 42 T C -0.040 174.680 174.700 0.034 0.000 1.043 42 T CA 2.017 64.144 62.100 0.045 0.000 1.140 42 T CB 0.287 69.174 68.868 0.032 0.000 0.872 42 T HN 0.215 8.485 8.240 0.050 0.000 0.446 43 T N 3.567 118.138 114.554 0.028 0.000 2.397 43 T HA -0.178 4.179 4.350 0.013 0.000 0.222 43 T C -0.404 174.315 174.700 0.032 0.000 1.150 43 T CA -0.397 61.716 62.100 0.022 0.000 2.243 43 T CB 0.380 69.260 68.868 0.019 0.000 1.078 43 T HN -0.214 8.042 8.240 0.027 0.000 0.436 44 P HA -0.022 4.685 4.420 0.056 -0.253 0.215 44 P C 1.134 178.465 177.300 0.051 0.000 1.160 44 P CA 1.592 64.716 63.100 0.039 0.000 0.869 44 P CB 0.320 32.029 31.700 0.015 0.000 0.782 45 L N -4.896 116.345 121.223 0.029 0.000 2.030 45 L HA -0.365 4.122 4.340 0.041 -0.123 0.222 45 L C 2.579 179.474 176.870 0.042 0.000 1.082 45 L CA 2.756 57.613 54.840 0.027 0.000 0.785 45 L CB -1.421 40.636 42.059 -0.003 0.000 0.895 45 L HN -0.534 7.703 8.230 0.011 0.000 0.439 46 R N -2.592 117.928 120.500 0.034 0.000 2.090 46 R HA -0.206 4.153 4.340 0.031 0.000 0.228 46 R C 2.611 178.950 176.300 0.066 0.000 1.110 46 R CA 2.045 58.168 56.100 0.038 0.000 0.973 46 R CB -0.754 29.561 30.300 0.024 0.000 0.869 46 R HN -0.576 7.721 8.270 0.025 -0.012 0.440 47 R N -0.160 120.383 120.500 0.072 0.000 2.107 47 R HA -0.201 4.185 4.340 0.077 0.000 0.223 47 R C 2.372 178.754 176.300 0.137 0.000 1.138 47 R CA 2.422 58.577 56.100 0.091 0.000 0.900 47 R CB -0.846 29.507 30.300 0.087 0.000 0.814 47 R HN -0.468 7.639 8.270 0.061 0.199 0.437 48 L N -0.161 121.158 121.223 0.161 0.000 2.103 48 L HA -0.456 4.033 4.340 0.249 0.000 0.215 48 L C 1.748 178.828 176.870 0.349 0.000 1.080 48 L CA 3.457 58.444 54.840 0.244 0.000 0.764 48 L CB -0.220 41.962 42.059 0.206 0.000 0.890 48 L HN 0.003 8.228 8.230 0.130 0.083 0.435 49 M N -3.494 116.273 119.600 0.279 0.000 2.128 49 M HA -0.539 4.204 4.480 0.438 0.000 0.253 49 M C 1.589 178.046 176.300 0.262 0.000 1.079 49 M CA 3.278 58.751 55.300 0.289 0.000 1.082 49 M CB -0.202 32.475 32.600 0.127 0.000 1.335 49 M HN -0.710 7.692 8.290 0.196 0.006 0.401 50 E N -4.244 116.059 120.200 0.171 0.000 2.152 50 E HA 0.009 4.408 4.350 0.082 0.000 0.195 50 E C 1.660 178.315 176.600 0.091 0.000 0.934 50 E CA 1.022 57.482 56.400 0.100 0.000 0.869 50 E CB 1.726 31.462 29.700 0.059 0.000 0.842 50 E HN -0.054 8.289 8.360 0.154 0.109 0.472 51 A N -0.292 122.604 122.820 0.127 0.000 1.859 51 A HA -0.307 4.068 4.320 0.091 0.000 0.218 51 A C 2.179 179.847 177.584 0.141 0.000 1.242 51 A CA 3.136 55.253 52.037 0.133 0.000 0.661 51 A CB -0.990 18.110 19.000 0.167 0.000 0.842 51 A HN 0.034 8.264 8.150 0.134 0.000 0.455 52 F N 1.836 121.834 119.950 0.081 0.000 2.115 52 F HA -0.438 4.117 4.527 0.046 0.000 0.300 52 F C 1.069 176.895 175.800 0.042 0.000 1.092 52 F CA 2.496 60.530 58.000 0.056 0.000 1.245 52 F CB -0.471 38.563 39.000 0.056 0.000 0.995 52 F HN -0.530 7.909 8.300 0.387 0.094 0.481 53 A N -4.087 118.456 122.820 -0.461 0.000 2.209 53 A HA -0.261 3.517 4.320 -1.035 -0.079 0.212 53 A C 1.483 178.902 177.584 -0.276 0.000 1.158 53 A CA 1.761 53.466 52.037 -0.553 0.000 0.742 53 A CB -0.914 17.979 19.000 -0.177 0.000 0.790 53 A HN -0.045 8.047 8.150 0.008 0.064 0.472 54 K N -2.023 118.283 120.400 -0.157 0.000 2.284 54 K HA -0.038 4.232 4.320 -0.084 0.000 0.198 54 K C 0.891 177.443 176.600 -0.081 0.000 1.048 54 K CA 1.357 57.595 56.287 -0.082 0.000 0.987 54 K CB 0.375 32.861 32.500 -0.022 0.000 0.800 54 K HN 0.312 8.326 8.250 -0.105 0.173 0.486 55 R N -1.730 118.712 120.500 -0.095 0.000 2.084 55 R HA 0.095 4.411 4.340 -0.039 0.000 0.209 55 R C 1.660 177.897 176.300 -0.105 0.000 1.173 55 R CA 1.985 58.049 56.100 -0.059 0.000 1.053 55 R CB 0.831 31.135 30.300 0.006 0.000 0.948 55 R HN -0.488 7.580 8.270 -0.123 0.128 0.460 56 Q N -1.853 117.829 119.800 -0.196 0.000 2.165 56 Q HA -0.027 4.257 4.340 -0.094 0.000 0.197 56 Q C 1.639 177.447 176.000 -0.320 0.000 0.952 56 Q CA 1.793 57.472 55.803 -0.207 0.000 0.848 56 Q CB 0.667 29.363 28.738 -0.071 0.000 0.931 56 Q HN 0.254 8.272 8.270 -0.260 0.095 0.470 57 G N -0.032 108.426 108.800 -0.569 0.000 2.562 57 G HA2 -0.399 3.316 3.960 -0.408 0.000 0.223 57 G HA3 -0.399 3.436 3.960 -0.402 -0.115 0.223 57 G C 0.460 175.244 174.900 -0.193 0.000 1.102 57 G CA 1.858 46.714 45.100 -0.407 0.000 0.742 57 G HN -0.244 7.382 8.290 -0.834 0.163 0.587 58 K N -0.724 119.581 120.400 -0.158 0.000 2.113 58 K HA -0.296 3.977 4.320 -0.079 0.000 0.208 58 K C 1.279 177.837 176.600 -0.070 0.000 1.047 58 K CA 2.152 58.384 56.287 -0.092 0.000 0.928 58 K CB -0.107 32.350 32.500 -0.072 0.000 0.716 58 K HN -0.404 7.698 8.250 -0.181 0.039 0.446 59 E N -3.662 116.493 120.200 -0.075 0.000 2.442 59 E HA -0.091 4.237 4.350 -0.037 0.000 0.195 59 E C -0.285 176.291 176.600 -0.041 0.000 1.030 59 E CA -0.155 56.216 56.400 -0.048 0.000 0.869 59 E CB 0.642 30.320 29.700 -0.037 0.000 0.857 59 E HN 0.158 8.341 8.360 -0.098 0.118 0.505 60 M N -2.642 116.920 119.600 -0.064 0.000 2.421 60 M HA -0.349 4.098 4.480 -0.056 0.000 0.192 60 M C -0.644 175.657 176.300 0.001 0.000 0.463 60 M CA 1.282 56.561 55.300 -0.035 0.000 0.442 60 M CB -1.121 31.467 32.600 -0.019 0.000 1.533 60 M HN -0.640 7.386 8.290 -0.107 0.200 0.830 61 D N -3.946 116.453 120.400 -0.002 0.000 2.367 61 D HA 0.065 4.713 4.640 0.014 0.000 0.207 61 D C -1.212 175.104 176.300 0.026 0.000 1.034 61 D CA 0.710 54.716 54.000 0.010 0.000 0.861 61 D CB 0.848 41.646 40.800 -0.002 0.000 0.943 61 D HN 0.309 8.635 8.370 -0.019 0.032 0.515 62 S N -2.694 113.036 115.700 0.050 0.000 2.498 62 S HA 0.339 4.833 4.470 0.040 0.000 0.317 62 S C -0.692 173.986 174.600 0.131 0.000 1.090 62 S CA -1.250 56.998 58.200 0.080 0.000 1.089 62 S CB 1.404 64.675 63.200 0.117 0.000 0.997 62 S HN -0.437 7.858 8.310 0.040 0.039 0.470 63 L N -1.714 119.553 121.223 0.074 0.000 3.347 63 L HA 0.313 4.725 4.340 0.120 0.000 0.306 63 L C -1.052 175.860 176.870 0.071 0.000 1.301 63 L CA -0.834 54.084 54.840 0.130 0.000 0.985 63 L CB -0.537 41.663 42.059 0.235 0.000 1.400 63 L HN 0.431 8.792 8.230 0.056 -0.098 0.601 64 R N 1.728 122.148 120.500 -0.133 0.000 2.247 64 R HA 0.260 4.667 4.340 0.112 0.000 0.329 64 R C -2.376 173.772 176.300 -0.254 0.000 1.014 64 R CA -1.591 54.481 56.100 -0.047 0.000 0.907 64 R CB 0.776 31.106 30.300 0.050 0.000 1.146 64 R HN -0.062 8.100 8.270 -0.181 0.000 0.499 65 F N 4.243 124.163 119.950 -0.050 0.000 2.350 65 F HA 0.215 4.743 4.527 -0.200 -0.121 0.365 65 F C -0.520 175.250 175.800 -0.050 0.000 1.122 65 F CA -0.517 57.423 58.000 -0.100 0.000 1.139 65 F CB -0.079 38.883 39.000 -0.064 0.000 1.220 65 F HN 0.246 8.832 8.300 0.477 0.000 0.499 66 L N 0.474 121.730 121.223 0.054 0.000 2.630 66 L HA 0.633 5.241 4.340 0.099 -0.209 0.258 66 L C -1.922 175.008 176.870 0.101 0.000 1.072 66 L CA -1.059 53.818 54.840 0.063 0.000 0.885 66 L CB 2.598 44.658 42.059 0.002 0.000 1.502 66 L HN 0.507 8.716 8.230 -0.036 0.000 0.406 67 Y N -1.384 118.888 120.300 -0.047 0.000 2.594 67 Y HA 0.021 4.545 4.550 -0.043 0.000 0.283 67 Y C -0.056 175.805 175.900 -0.064 0.000 1.140 67 Y CA 1.630 59.703 58.100 -0.045 0.000 1.261 67 Y CB 1.217 39.662 38.460 -0.024 0.000 1.358 67 Y HN 0.326 8.773 8.280 0.172 -0.064 0.513 68 D N -2.799 117.475 120.400 -0.209 0.000 3.234 68 D HA 0.045 4.438 4.640 -0.411 0.000 0.281 68 D C -0.892 175.281 176.300 -0.213 0.000 1.405 68 D CA 0.886 54.696 54.000 -0.318 0.000 1.115 68 D CB 2.010 42.626 40.800 -0.306 0.000 1.198 68 D HN -0.618 7.731 8.370 -0.035 0.000 0.388 69 G N -2.296 106.421 108.800 -0.139 0.000 5.515 69 G HA2 0.091 3.950 3.960 -0.168 0.000 0.198 69 G HA3 0.091 3.973 3.960 -0.131 0.000 0.198 69 G C -1.603 173.259 174.900 -0.064 0.000 0.858 69 G CA -0.002 45.022 45.100 -0.127 0.000 0.634 69 G HN -0.148 8.085 8.290 -0.095 0.000 0.290 70 I N -4.887 115.664 120.570 -0.032 0.000 2.788 70 I HA 0.190 4.356 4.170 -0.007 0.000 0.322 70 I C -0.777 175.353 176.117 0.022 0.000 1.494 70 I CA -1.262 60.036 61.300 -0.003 0.000 0.814 70 I CB 0.805 38.806 38.000 0.002 0.000 1.795 70 I HN -0.501 7.694 8.210 -0.025 0.000 0.607 71 R N -3.359 117.156 120.500 0.025 0.000 3.301 71 R HA -0.290 4.240 4.340 0.064 -0.152 0.249 71 R C -1.320 175.019 176.300 0.065 0.000 0.964 71 R CA 1.265 57.397 56.100 0.054 0.000 0.653 71 R CB -2.711 27.621 30.300 0.053 0.000 1.043 71 R HN -0.022 8.251 8.270 0.005 0.000 0.454 72 I N -9.442 111.181 120.570 0.087 0.000 3.076 72 I HA 0.162 4.373 4.170 0.069 0.000 0.313 72 I C -1.607 174.586 176.117 0.126 0.000 1.053 72 I CA -2.914 58.452 61.300 0.109 0.000 1.048 72 I CB 2.670 40.759 38.000 0.149 0.000 1.264 72 I HN -0.823 7.496 8.210 0.089 -0.056 0.498 73 Q N -0.862 118.960 119.800 0.037 0.000 2.857 73 Q HA 0.177 4.504 4.340 -0.022 0.000 0.319 73 Q C -1.192 174.584 176.000 -0.373 0.000 0.963 73 Q CA -0.961 54.790 55.803 -0.087 0.000 0.770 73 Q CB 3.667 32.378 28.738 -0.044 0.000 1.492 73 Q HN -0.290 7.988 8.270 0.013 0.000 0.493 74 A N 1.432 123.992 122.820 -0.434 0.000 1.864 74 A HA 0.048 3.897 4.320 -0.785 0.000 0.213 74 A C -0.282 177.158 177.584 -0.239 0.000 1.266 74 A CA 1.771 53.504 52.037 -0.507 0.000 0.612 74 A CB 0.251 19.003 19.000 -0.412 0.000 0.940 74 A HN 0.690 8.673 8.150 -0.278 0.000 0.463 75 D N -2.806 117.507 120.400 -0.145 0.000 2.957 75 D HA 0.180 4.921 4.640 -0.083 -0.151 0.352 75 D C 0.431 176.700 176.300 -0.052 0.000 1.352 75 D CA -0.886 53.066 54.000 -0.081 0.000 0.831 75 D CB -0.311 40.457 40.800 -0.054 0.000 1.147 75 D HN -0.009 8.283 8.370 -0.131 0.000 0.467 76 Q N 0.298 120.064 119.800 -0.056 0.000 2.500 76 Q HA -0.261 4.066 4.340 -0.022 0.000 0.213 76 Q C -0.968 175.017 176.000 -0.025 0.000 0.974 76 Q CA 1.750 57.533 55.803 -0.032 0.000 0.918 76 Q CB -0.377 28.344 28.738 -0.028 0.000 0.980 76 Q HN 0.085 8.259 8.270 -0.080 0.049 0.505 77 T N 1.319 115.856 114.554 -0.028 0.000 2.845 77 T HA 0.329 4.669 4.350 -0.018 0.000 0.288 77 T C -1.644 173.046 174.700 -0.015 0.000 0.980 77 T CA -1.835 60.253 62.100 -0.020 0.000 1.071 77 T CB 1.015 69.870 68.868 -0.020 0.000 0.941 77 T HN -0.576 7.570 8.240 -0.037 0.072 0.487 78 P HA 0.032 4.449 4.420 -0.006 0.000 0.241 78 P C 0.246 177.542 177.300 -0.006 0.000 1.191 78 P CA 1.325 64.421 63.100 -0.007 0.000 0.771 78 P CB 0.287 31.983 31.700 -0.006 0.000 0.929 79 E N -4.300 115.896 120.200 -0.008 0.000 2.452 79 E HA -0.103 4.244 4.350 -0.004 0.000 0.197 79 E C -0.292 176.303 176.600 -0.008 0.000 1.022 79 E CA 0.867 57.263 56.400 -0.006 0.000 0.890 79 E CB -0.064 29.632 29.700 -0.006 0.000 0.918 79 E HN -0.255 8.036 8.360 -0.010 0.063 0.496 80 D N -0.073 120.320 120.400 -0.012 0.000 2.338 80 D HA -0.027 4.606 4.640 -0.013 0.000 0.224 80 D C 1.715 178.008 176.300 -0.012 0.000 0.967 80 D CA 1.945 55.936 54.000 -0.015 0.000 0.896 80 D CB 1.128 41.913 40.800 -0.025 0.000 1.028 80 D HN -0.533 7.661 8.370 -0.013 0.168 0.493 81 L N -3.557 117.660 121.223 -0.010 0.000 2.042 81 L HA -0.141 4.196 4.340 -0.006 0.000 0.210 81 L C 1.665 178.536 176.870 0.002 0.000 1.076 81 L CA 3.122 57.960 54.840 -0.004 0.000 0.749 81 L CB -0.623 41.436 42.059 0.001 0.000 0.893 81 L HN -0.497 7.726 8.230 -0.012 0.000 0.432 82 D N -2.176 118.225 120.400 0.001 0.000 2.221 82 D HA -0.223 4.422 4.640 0.008 0.000 0.204 82 D C 0.676 176.979 176.300 0.004 0.000 0.982 82 D CA 2.756 56.759 54.000 0.004 0.000 0.857 82 D CB 0.222 41.023 40.800 0.002 0.000 0.934 82 D HN -0.310 8.059 8.370 -0.001 0.001 0.475 83 M N -2.085 117.515 119.600 0.000 0.000 2.731 83 M HA -0.035 4.446 4.480 0.002 0.000 0.231 83 M C 0.789 177.089 176.300 -0.001 0.000 1.295 83 M CA 1.282 56.582 55.300 -0.001 0.000 1.283 83 M CB 1.384 33.983 32.600 -0.003 0.000 1.146 83 M HN -0.424 7.695 8.290 -0.003 0.170 0.523 84 E N 0.062 120.259 120.200 -0.006 0.000 2.428 84 E HA -0.142 4.204 4.350 -0.006 0.000 0.257 84 E C -1.453 175.145 176.600 -0.003 0.000 1.197 84 E CA 1.633 58.028 56.400 -0.008 0.000 0.974 84 E CB 0.765 30.454 29.700 -0.017 0.000 0.976 84 E HN -0.109 8.171 8.360 -0.009 0.075 0.463 85 D N -1.079 119.318 120.400 -0.004 0.000 2.472 85 D HA 0.093 4.737 4.640 0.008 0.000 0.248 85 D C -1.586 174.715 176.300 0.000 0.000 1.271 85 D CA -0.798 53.203 54.000 0.002 0.000 0.888 85 D CB 0.055 40.857 40.800 0.003 0.000 1.337 85 D HN 0.093 8.460 8.370 -0.007 0.000 0.526 86 N N 1.242 119.942 118.700 0.000 0.000 3.547 86 N HA 0.025 4.771 4.740 0.011 0.000 0.203 86 N C -2.372 173.137 175.510 -0.001 0.000 1.410 86 N CA 0.739 53.790 53.050 0.002 0.000 0.811 86 N CB 1.933 40.416 38.487 -0.006 0.000 1.665 86 N HN 0.000 8.380 8.380 -0.002 0.000 0.686 87 D N 5.342 125.755 120.400 0.021 0.000 2.336 87 D HA 0.251 5.087 4.640 0.004 -0.194 0.249 87 D C -1.384 174.939 176.300 0.037 0.000 1.213 87 D CA -1.175 52.841 54.000 0.027 0.000 0.870 87 D CB 0.835 41.668 40.800 0.055 0.000 1.076 87 D HN -0.143 8.248 8.370 0.035 0.000 0.483 88 I N 3.131 123.707 120.570 0.011 0.000 2.715 88 I HA 0.671 5.115 4.170 0.068 -0.233 0.288 88 I C -3.063 173.061 176.117 0.010 0.000 1.371 88 I CA -1.173 60.148 61.300 0.036 0.000 1.056 88 I CB 1.928 39.958 38.000 0.050 0.000 1.339 88 I HN -0.415 7.778 8.210 -0.029 0.000 0.425 89 I N 3.155 123.762 120.570 0.062 0.000 3.263 89 I HA 0.549 4.791 4.170 0.120 0.000 0.314 89 I C -2.567 173.598 176.117 0.080 0.000 1.269 89 I CA -1.363 59.983 61.300 0.077 0.000 0.942 89 I CB 4.609 42.630 38.000 0.035 0.000 1.305 89 I HN 0.012 8.270 8.210 0.080 0.000 0.474 90 E N 0.578 120.817 120.200 0.066 0.000 2.199 90 E HA 0.880 5.458 4.350 -0.005 -0.231 0.269 90 E C -1.966 174.522 176.600 -0.185 0.000 0.899 90 E CA -2.623 53.770 56.400 -0.013 0.000 0.772 90 E CB 3.992 33.706 29.700 0.024 0.000 1.155 90 E HN 0.204 8.628 8.360 0.108 0.000 0.408 91 A N 7.362 129.993 122.820 -0.316 0.000 2.536 91 A HA 0.769 4.819 4.320 -0.761 -0.186 0.329 91 A C -1.281 176.138 177.584 -0.275 0.000 1.321 91 A CA -1.640 49.968 52.037 -0.714 0.000 0.804 91 A CB 1.036 18.873 19.000 -1.937 0.000 1.126 91 A HN 0.631 8.672 8.150 -0.181 0.000 0.480 92 H N 3.013 121.913 119.070 -0.283 0.000 2.408 92 H HA 0.071 4.571 4.556 -0.094 0.000 0.352 92 H C -0.369 174.898 175.328 -0.103 0.000 1.607 92 H CA -0.123 55.844 56.048 -0.135 0.000 1.445 92 H CB 2.255 31.965 29.762 -0.087 0.000 1.664 92 H HN 0.634 8.802 8.280 -0.077 0.067 0.605 93 R N -0.247 120.198 120.500 -0.091 0.000 2.474 93 R HA 0.162 4.493 4.340 -0.015 0.000 0.295 93 R C -0.853 175.456 176.300 0.016 0.000 0.980 93 R CA -0.985 55.087 56.100 -0.046 0.000 0.934 93 R CB 0.580 30.826 30.300 -0.089 0.000 1.101 93 R HN 0.394 8.492 8.270 -0.287 0.000 0.469 94 E N 1.736 121.956 120.200 0.034 0.000 2.850 94 E HA 0.018 4.395 4.350 0.045 0.000 0.368 94 E C -2.219 174.413 176.600 0.053 0.000 1.116 94 E CA 0.197 56.629 56.400 0.052 0.000 0.787 94 E CB 0.605 30.349 29.700 0.075 0.000 1.561 94 E HN 0.231 8.662 8.360 0.035 -0.050 0.381 95 Q N 2.694 122.516 119.800 0.037 0.000 2.709 95 Q HA 0.178 4.543 4.340 0.043 0.000 0.232 95 Q C -1.790 174.225 176.000 0.024 0.000 0.856 95 Q CA 0.063 55.887 55.803 0.035 0.000 0.788 95 Q CB 0.799 29.558 28.738 0.035 0.000 1.386 95 Q HN -0.137 8.149 8.270 0.027 0.000 0.453 96 I N 0.000 120.585 120.570 0.025 0.000 2.984 96 I HA 0.000 4.179 4.170 0.015 0.000 0.288 96 I CA 0.000 61.311 61.300 0.019 0.000 1.566 96 I CB 0.000 38.012 38.000 0.019 0.000 1.214 96 I HN 0.000 8.228 8.210 0.030 0.000 0.494