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 2rnz_1_A DATA FIRST_RESID -4 DATA SEQUENCE MGSSHHHHHH SSGLVPRGSH MSVDDIIIKC QCWVQKNDEE RLAEILSINT DATA SEQUENCE RKAPPKFYVH YVNYNKRLDE WITTDRINLD KEVLYPKLKA TDED 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 -4 M HA 0.000 4.486 4.480 0.010 0.000 0.227 -4 M C 0.000 176.316 176.300 0.027 0.000 1.140 -4 M CA 0.000 55.308 55.300 0.013 0.000 0.988 -4 M CB 0.000 32.605 32.600 0.008 0.000 1.302 -3 G N 0.077 108.896 108.800 0.033 0.000 2.949 -3 G HA2 0.553 4.560 3.960 0.078 0.000 0.285 -3 G HA3 0.553 4.563 3.960 0.083 0.000 0.285 -3 G C -2.240 172.690 174.900 0.050 0.000 1.395 -3 G CA -0.372 44.766 45.100 0.065 0.000 0.901 -3 G HN 0.396 8.698 8.290 0.020 0.000 0.519 -2 S N -1.403 114.347 115.700 0.083 0.000 2.704 -2 S HA 0.207 4.677 4.470 -0.000 0.000 0.296 -2 S C -1.305 173.270 174.600 -0.041 0.000 1.138 -2 S CA -0.375 57.842 58.200 0.029 0.000 0.875 -2 S CB 2.386 65.610 63.200 0.039 0.000 1.151 -2 S HN 0.071 8.487 8.310 0.177 0.000 0.500 -1 S N 1.329 116.962 115.700 -0.110 0.000 2.437 -1 S HA -0.090 4.246 4.470 -0.223 0.000 0.304 -1 S C -0.143 174.310 174.600 -0.246 0.000 1.167 -1 S CA 0.360 58.400 58.200 -0.266 0.000 1.106 -1 S CB 0.009 62.964 63.200 -0.408 0.000 1.099 -1 S HN 0.215 8.468 8.310 -0.096 0.000 0.524 0 H N 4.185 123.253 119.070 -0.002 0.000 2.575 0 H HA 0.359 4.884 4.556 -0.051 0.000 0.256 0 H C -0.693 174.746 175.328 0.184 0.000 1.162 0 H CA -1.015 55.056 56.048 0.039 0.000 0.969 0 H CB -0.459 29.349 29.762 0.075 0.000 1.796 0 H HN 0.088 8.086 8.280 -0.470 0.000 0.607 1 H N -1.935 117.214 119.070 0.132 0.000 2.551 1 H HA 0.269 5.060 4.556 0.392 0.000 0.238 1 H C -0.802 174.762 175.328 0.393 0.000 1.345 1 H CA -1.198 55.014 56.048 0.273 0.000 1.105 1 H CB -0.232 29.596 29.762 0.109 0.000 1.805 1 H HN -0.480 7.512 8.280 -0.382 0.060 0.553 2 H N 3.074 122.146 119.070 0.004 0.000 2.486 2 H HA 0.283 4.773 4.556 -0.110 0.000 0.239 2 H C -0.353 174.931 175.328 -0.073 0.000 1.480 2 H CA -1.288 54.712 56.048 -0.081 0.000 1.324 2 H CB -1.371 28.318 29.762 -0.121 0.000 1.486 2 H HN 0.042 8.472 8.280 0.250 0.000 0.544 3 H N 2.226 121.314 119.070 0.030 0.000 2.573 3 H HA 0.287 4.943 4.556 0.167 0.000 0.351 3 H C -0.408 174.840 175.328 -0.133 0.000 1.163 3 H CA -0.281 55.801 56.048 0.056 0.000 1.205 3 H CB 1.763 31.568 29.762 0.072 0.000 1.605 3 H HN -0.068 8.334 8.280 0.204 0.000 0.525 4 H N -0.172 118.916 119.070 0.030 0.000 2.797 4 H HA 0.175 4.643 4.556 -0.147 0.000 0.362 4 H C -0.460 174.803 175.328 -0.108 0.000 1.183 4 H CA -0.260 55.681 56.048 -0.179 0.000 1.197 4 H CB 2.059 31.558 29.762 -0.438 0.000 1.835 4 H HN 0.039 8.496 8.280 0.295 0.000 0.567 5 H N -1.327 117.841 119.070 0.164 0.000 2.770 5 H HA -0.200 4.404 4.556 0.080 0.000 0.309 5 H C -0.905 174.468 175.328 0.075 0.000 1.206 5 H CA 0.330 56.438 56.048 0.101 0.000 1.147 5 H CB -2.128 27.692 29.762 0.097 0.000 1.422 5 H HN 0.328 8.447 8.280 -0.268 0.000 0.420 6 S N -0.638 115.129 115.700 0.112 0.000 2.565 6 S HA 0.037 4.562 4.470 0.092 0.000 0.276 6 S C -0.219 174.418 174.600 0.062 0.000 1.326 6 S CA 0.094 58.340 58.200 0.077 0.000 1.045 6 S CB 1.005 64.227 63.200 0.037 0.000 0.918 6 S HN -0.224 8.112 8.310 0.055 0.007 0.505 7 S N 2.947 118.676 115.700 0.049 0.000 2.664 7 S HA 0.229 4.721 4.470 0.037 0.000 0.304 7 S C -1.189 173.424 174.600 0.021 0.000 1.099 7 S CA -0.146 58.075 58.200 0.036 0.000 1.003 7 S CB 1.342 64.562 63.200 0.034 0.000 1.092 7 S HN 0.259 8.597 8.310 0.047 0.000 0.525 8 G N 0.918 109.727 108.800 0.015 0.000 2.760 8 G HA2 -0.060 3.903 3.960 0.004 0.000 0.540 8 G HA3 -0.060 3.905 3.960 0.009 0.000 0.540 8 G C -1.297 173.606 174.900 0.005 0.000 1.476 8 G CA -0.561 44.544 45.100 0.008 0.000 0.949 8 G HN -0.169 8.131 8.290 0.016 0.000 0.633 9 L N 2.764 123.988 121.223 0.001 0.000 2.416 9 L HA 0.197 4.534 4.340 -0.005 0.000 0.188 9 L C 0.597 177.463 176.870 -0.005 0.000 1.145 9 L CA 0.303 55.141 54.840 -0.003 0.000 0.826 9 L CB 0.180 42.236 42.059 -0.004 0.000 1.064 9 L HN -0.144 8.086 8.230 -0.000 0.000 0.490 10 V N 0.374 120.285 119.914 -0.005 0.000 2.530 10 V HA 0.256 4.372 4.120 -0.006 0.000 0.282 10 V C -1.956 174.137 176.094 -0.002 0.000 1.048 10 V CA -2.350 59.948 62.300 -0.004 0.000 0.997 10 V CB 1.597 33.418 31.823 -0.004 0.000 0.987 10 V HN -0.317 7.871 8.190 -0.004 0.000 0.477 11 P HA 0.106 4.535 4.420 0.015 0.000 0.266 11 P C -1.172 176.125 177.300 -0.006 0.000 1.419 11 P CA -0.294 62.815 63.100 0.014 0.000 1.112 11 P CB -0.873 30.852 31.700 0.042 0.000 1.438 12 R N 4.054 124.532 120.500 -0.036 0.000 2.488 12 R HA -0.171 4.147 4.340 -0.037 0.000 0.306 12 R C 0.452 176.690 176.300 -0.103 0.000 1.271 12 R CA 0.209 56.273 56.100 -0.060 0.000 1.022 12 R CB -1.427 28.830 30.300 -0.071 0.000 1.054 12 R HN -0.167 8.082 8.270 -0.035 0.000 0.500 13 G N 6.012 114.779 108.800 -0.055 0.000 2.540 13 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 13 G HA3 -0.305 3.599 3.960 -0.094 0.000 0.260 13 G C -0.666 174.212 174.900 -0.037 0.000 0.993 13 G CA -0.056 45.013 45.100 -0.052 0.000 1.327 13 G HN 0.091 8.368 8.290 -0.022 0.000 0.485 14 S N 0.442 116.203 115.700 0.100 0.000 2.672 14 S HA 0.117 4.852 4.470 0.441 0.000 0.276 14 S C 0.488 175.302 174.600 0.357 0.000 1.207 14 S CA -1.170 57.196 58.200 0.277 0.000 1.002 14 S CB 2.294 65.614 63.200 0.200 0.000 0.998 14 S HN -0.081 8.278 8.310 0.083 0.000 0.542 15 H N 2.136 121.380 119.070 0.290 0.000 2.357 15 H HA -0.176 4.490 4.556 0.184 0.000 0.301 15 H C -0.109 175.269 175.328 0.082 0.000 1.082 15 H CA 1.810 57.944 56.048 0.144 0.000 1.342 15 H CB 0.630 30.382 29.762 -0.017 0.000 1.389 15 H HN 0.420 9.019 8.280 0.531 0.000 0.511 16 M N -0.797 118.822 119.600 0.031 0.000 2.444 16 M HA 0.196 4.588 4.480 -0.147 0.000 0.319 16 M C -1.112 175.209 176.300 0.035 0.000 1.183 16 M CA -0.799 54.469 55.300 -0.053 0.000 1.032 16 M CB 1.253 33.821 32.600 -0.054 0.000 1.569 16 M HN -0.408 7.957 8.290 0.124 0.000 0.468 17 S N -0.863 114.851 115.700 0.025 0.000 2.794 17 S HA 0.220 4.747 4.470 0.093 0.000 0.299 17 S C 0.264 174.903 174.600 0.064 0.000 1.179 17 S CA -0.819 57.419 58.200 0.063 0.000 0.838 17 S CB 3.077 66.309 63.200 0.052 0.000 1.206 17 S HN -0.121 8.182 8.310 -0.011 0.000 0.523 18 V N 0.276 120.247 119.914 0.094 0.000 3.406 18 V HA -0.039 4.076 4.120 -0.009 0.000 0.263 18 V C 0.178 176.255 176.094 -0.028 0.000 1.172 18 V CA 0.270 62.594 62.300 0.040 0.000 1.140 18 V CB -0.085 31.828 31.823 0.150 0.000 0.784 18 V HN 0.448 8.708 8.190 0.117 0.000 0.467 19 D N 1.259 121.660 120.400 0.001 0.000 2.265 19 D HA -0.202 4.431 4.640 -0.011 0.000 0.208 19 D C 0.391 176.672 176.300 -0.031 0.000 0.977 19 D CA 2.608 56.602 54.000 -0.011 0.000 0.871 19 D CB 0.169 40.971 40.800 0.002 0.000 0.925 19 D HN -0.447 7.883 8.370 0.025 0.055 0.485 20 D N -2.220 118.156 120.400 -0.039 0.000 2.395 20 D HA 0.106 4.722 4.640 -0.040 0.000 0.226 20 D C -0.872 175.386 176.300 -0.070 0.000 1.146 20 D CA -0.135 53.837 54.000 -0.046 0.000 0.830 20 D CB 0.526 41.302 40.800 -0.041 0.000 0.958 20 D HN -0.493 7.815 8.370 -0.032 0.043 0.501 21 I N -1.199 119.307 120.570 -0.106 0.000 2.466 21 I HA 0.176 4.267 4.170 -0.132 0.000 0.289 21 I C -1.259 174.764 176.117 -0.157 0.000 1.026 21 I CA -0.550 60.651 61.300 -0.165 0.000 1.078 21 I CB 2.007 39.820 38.000 -0.311 0.000 1.249 21 I HN -0.334 7.639 8.210 -0.098 0.179 0.429 22 I N 0.996 121.491 120.570 -0.125 0.000 3.522 22 I HA 0.410 4.524 4.170 -0.093 0.000 0.292 22 I C -1.314 174.750 176.117 -0.089 0.000 1.147 22 I CA -2.411 58.833 61.300 -0.093 0.000 1.032 22 I CB 2.121 40.086 38.000 -0.059 0.000 1.337 22 I HN -0.005 8.136 8.210 -0.115 0.000 0.496 23 I N 0.216 120.753 120.570 -0.054 0.000 2.519 23 I HA -0.106 4.043 4.170 -0.035 0.000 0.287 23 I C -0.091 176.010 176.117 -0.026 0.000 1.047 23 I CA -0.423 60.857 61.300 -0.032 0.000 1.381 23 I CB -0.473 37.520 38.000 -0.011 0.000 1.417 23 I HN -0.088 8.095 8.210 -0.045 0.000 0.540 24 K N -1.247 119.144 120.400 -0.015 0.000 3.160 24 K HA -0.471 3.900 4.320 -0.004 -0.052 0.280 24 K C -1.593 174.983 176.600 -0.041 0.000 1.154 24 K CA 1.114 57.392 56.287 -0.016 0.000 0.822 24 K CB -2.996 29.501 32.500 -0.005 0.000 1.239 24 K HN 0.441 8.689 8.250 -0.003 0.000 0.489 25 C N -0.312 118.953 119.300 -0.059 0.000 2.364 25 C HA 0.099 4.522 4.460 -0.061 0.000 0.356 25 C C -1.011 173.919 174.990 -0.100 0.000 1.201 25 C CA -0.927 58.048 59.018 -0.072 0.000 2.227 25 C CB 2.347 30.041 27.740 -0.076 0.000 2.387 25 C HN -0.471 7.697 8.230 -0.060 0.026 0.546 26 Q N 3.893 123.630 119.800 -0.105 0.000 2.296 26 Q HA 0.195 4.653 4.340 -0.209 -0.244 0.257 26 Q C -1.384 174.527 176.000 -0.149 0.000 0.942 26 Q CA -0.611 55.092 55.803 -0.166 0.000 0.939 26 Q CB -0.247 28.389 28.738 -0.171 0.000 1.198 26 Q HN 0.133 8.356 8.270 -0.078 0.000 0.429 27 C N 1.955 121.134 119.300 -0.202 0.000 2.369 27 C HA 0.462 4.908 4.460 -0.024 0.000 0.322 27 C C -0.799 174.094 174.990 -0.160 0.000 1.258 27 C CA -2.245 56.705 59.018 -0.113 0.000 1.487 27 C CB 2.841 30.536 27.740 -0.075 0.000 2.165 27 C HN 0.596 8.667 8.230 -0.265 0.000 0.483 28 W N 3.757 125.020 121.300 -0.061 0.000 2.287 28 W HA -0.035 4.586 4.660 -0.065 0.000 0.313 28 W C -0.795 175.699 176.519 -0.042 0.000 1.267 28 W CA 0.018 57.331 57.345 -0.053 0.000 1.201 28 W CB 0.883 30.320 29.460 -0.038 0.000 1.196 28 W HN 0.595 8.924 8.180 0.250 0.000 0.536 29 V N 3.952 123.993 119.914 0.212 0.000 2.348 29 V HA 0.098 4.282 4.120 0.106 0.000 0.270 29 V C -1.129 175.065 176.094 0.167 0.000 1.037 29 V CA -0.950 61.432 62.300 0.137 0.000 0.872 29 V CB 0.469 32.337 31.823 0.073 0.000 1.002 29 V HN 0.379 8.590 8.190 0.194 0.095 0.464 30 Q N 8.497 128.368 119.800 0.117 0.000 2.377 30 Q HA 0.017 4.411 4.340 0.090 0.000 0.249 30 Q C -0.944 175.086 176.000 0.051 0.000 1.005 30 Q CA -0.413 55.437 55.803 0.078 0.000 0.912 30 Q CB 0.509 29.275 28.738 0.047 0.000 1.223 30 Q HN 0.436 8.767 8.270 0.102 0.000 0.459 31 K N 5.304 125.733 120.400 0.048 0.000 2.102 31 K HA 0.005 4.340 4.320 0.024 0.000 0.244 31 K C 0.720 177.326 176.600 0.010 0.000 1.021 31 K CA -0.884 55.419 56.287 0.028 0.000 0.913 31 K CB 0.948 33.465 32.500 0.029 0.000 1.062 31 K HN -0.294 7.993 8.250 0.062 0.000 0.485 32 N N 0.169 118.867 118.700 -0.002 0.000 2.018 32 N HA -0.230 4.495 4.740 -0.025 0.000 0.196 32 N C 0.428 175.928 175.510 -0.017 0.000 1.043 32 N CA 2.442 55.482 53.050 -0.018 0.000 0.856 32 N CB -0.140 38.333 38.487 -0.023 0.000 1.042 32 N HN 0.207 8.587 8.380 -0.001 0.000 0.423 33 D N -2.597 117.798 120.400 -0.008 0.000 2.599 33 D HA 0.205 4.839 4.640 -0.009 0.000 0.249 33 D C -1.398 174.904 176.300 0.003 0.000 1.313 33 D CA -0.126 53.871 54.000 -0.006 0.000 0.815 33 D CB 0.473 41.269 40.800 -0.007 0.000 1.077 33 D HN -0.203 8.164 8.370 -0.005 0.000 0.492 34 E N -1.453 118.753 120.200 0.011 0.000 2.459 34 E HA 0.252 4.614 4.350 0.019 0.000 0.275 34 E C -1.922 174.702 176.600 0.040 0.000 0.987 34 E CA -1.217 55.196 56.400 0.022 0.000 0.828 34 E CB 3.854 33.566 29.700 0.021 0.000 1.428 34 E HN -0.457 7.730 8.360 0.010 0.179 0.457 35 E N 0.077 120.314 120.200 0.063 0.000 2.274 35 E HA 0.347 4.766 4.350 0.115 0.000 0.269 35 E C -1.190 175.513 176.600 0.171 0.000 0.891 35 E CA -0.478 55.990 56.400 0.114 0.000 0.784 35 E CB 2.418 32.172 29.700 0.090 0.000 1.225 35 E HN 0.249 8.642 8.360 0.056 0.000 0.412 36 R N 4.382 125.008 120.500 0.211 0.000 2.905 36 R HA 0.453 4.884 4.340 0.153 0.000 0.260 36 R C -2.553 173.832 176.300 0.141 0.000 1.086 36 R CA -1.430 54.773 56.100 0.172 0.000 0.978 36 R CB 3.753 34.133 30.300 0.132 0.000 1.215 36 R HN 0.487 8.886 8.270 0.215 0.000 0.480 37 L N -0.690 120.476 121.223 -0.096 0.000 2.422 37 L HA 0.364 4.446 4.340 -0.430 0.000 0.264 37 L C -2.526 174.037 176.870 -0.511 0.000 0.984 37 L CA -0.586 53.968 54.840 -0.477 0.000 0.819 37 L CB 3.960 45.404 42.059 -1.025 0.000 1.330 37 L HN 0.063 8.284 8.230 -0.014 0.000 0.410 38 A N 3.174 125.634 122.820 -0.599 0.000 2.564 38 A HA 0.442 4.145 4.320 -1.028 0.000 0.288 38 A C -2.991 174.285 177.584 -0.513 0.000 1.164 38 A CA -1.211 50.353 52.037 -0.788 0.000 0.712 38 A CB 3.766 22.228 19.000 -0.897 0.000 1.303 38 A HN 0.748 8.590 8.150 -0.513 0.000 0.418 39 E N -2.033 117.898 120.200 -0.448 0.000 2.277 39 E HA 0.695 5.009 4.350 -0.247 -0.113 0.266 39 E C -1.262 175.244 176.600 -0.157 0.000 0.901 39 E CA -2.694 53.546 56.400 -0.266 0.000 0.782 39 E CB 4.331 33.891 29.700 -0.234 0.000 1.228 39 E HN 0.106 8.036 8.360 -0.548 0.101 0.424 40 I N 3.101 123.614 120.570 -0.094 0.000 2.321 40 I HA 0.181 4.516 4.170 -0.002 -0.166 0.291 40 I C -0.423 175.708 176.117 0.023 0.000 0.998 40 I CA -1.797 59.484 61.300 -0.031 0.000 1.227 40 I CB -1.038 36.918 38.000 -0.073 0.000 1.368 40 I HN 0.590 8.736 8.210 -0.106 0.000 0.466 41 L N 7.640 128.924 121.223 0.101 0.000 2.362 41 L HA 0.134 4.535 4.340 0.102 0.000 0.204 41 L C 0.071 177.038 176.870 0.163 0.000 1.060 41 L CA 1.306 56.238 54.840 0.153 0.000 0.827 41 L CB 1.207 43.413 42.059 0.244 0.000 1.027 41 L HN 0.627 8.931 8.230 0.123 0.000 0.474 42 S N -3.335 112.506 115.700 0.236 0.000 2.661 42 S HA 0.327 4.858 4.470 0.102 0.000 0.285 42 S C -2.059 172.665 174.600 0.206 0.000 1.138 42 S CA -1.186 57.118 58.200 0.172 0.000 0.855 42 S CB 1.894 65.172 63.200 0.130 0.000 1.136 42 S HN -0.783 7.724 8.310 0.330 0.000 0.484 43 I N 0.438 121.110 120.570 0.169 0.000 2.534 43 I HA 0.107 4.583 4.170 0.511 0.000 0.288 43 I C -1.788 174.478 176.117 0.249 0.000 1.077 43 I CA -0.433 61.034 61.300 0.279 0.000 1.051 43 I CB 3.006 41.064 38.000 0.097 0.000 1.234 43 I HN 0.159 8.435 8.210 0.110 0.000 0.425 44 N N 7.249 126.141 118.700 0.320 0.000 2.372 44 N HA 0.319 5.124 4.740 0.109 0.000 0.291 44 N C -0.950 174.661 175.510 0.168 0.000 1.024 44 N CA -0.444 52.707 53.050 0.167 0.000 0.873 44 N CB 2.900 41.446 38.487 0.098 0.000 1.206 44 N HN 0.735 9.408 8.380 0.487 0.000 0.486 45 T N -2.451 112.171 114.554 0.113 0.000 3.374 45 T HA 0.274 4.692 4.350 0.114 0.000 0.267 45 T C -0.106 174.628 174.700 0.056 0.000 0.996 45 T CA -0.521 61.638 62.100 0.099 0.000 0.977 45 T CB -0.054 68.874 68.868 0.100 0.000 1.149 45 T HN 0.321 8.612 8.240 0.084 0.000 0.517 46 R N 0.234 120.760 120.500 0.043 0.000 2.167 46 R HA 0.239 4.592 4.340 0.022 0.000 0.201 46 R C -0.006 176.313 176.300 0.031 0.000 1.024 46 R CA 0.779 56.894 56.100 0.025 0.000 1.053 46 R CB 0.468 30.770 30.300 0.003 0.000 0.987 46 R HN 0.196 8.433 8.270 0.050 0.063 0.493 47 K N -0.736 119.691 120.400 0.045 0.000 2.148 47 K HA 0.123 4.468 4.320 0.041 0.000 0.239 47 K C -1.653 174.964 176.600 0.029 0.000 1.018 47 K CA -0.775 55.541 56.287 0.047 0.000 0.923 47 K CB 1.846 34.398 32.500 0.086 0.000 1.117 47 K HN -0.479 7.803 8.250 0.053 0.000 0.477 48 A N 1.042 123.874 122.820 0.021 0.000 2.411 48 A HA 0.287 4.611 4.320 0.007 0.000 0.285 48 A C -2.423 175.161 177.584 -0.001 0.000 1.129 48 A CA -2.007 50.036 52.037 0.010 0.000 0.736 48 A CB 0.522 19.530 19.000 0.014 0.000 1.186 48 A HN 0.054 8.220 8.150 0.026 0.000 0.445 49 P HA 0.335 4.752 4.420 -0.004 0.000 0.273 49 P C -2.434 174.833 177.300 -0.055 0.000 1.250 49 P CA -1.374 61.710 63.100 -0.027 0.000 0.793 49 P CB -0.508 31.169 31.700 -0.039 0.000 1.011 50 P HA -0.011 4.488 4.420 -0.027 -0.094 0.272 50 P C -1.194 175.870 177.300 -0.394 0.000 1.230 50 P CA -0.416 62.617 63.100 -0.113 0.000 0.788 50 P CB 1.013 32.723 31.700 0.017 0.000 0.949 51 K N -2.056 118.183 120.400 -0.269 0.000 2.221 51 K HA 0.446 4.473 4.320 -0.583 -0.057 0.243 51 K C -0.752 175.721 176.600 -0.211 0.000 0.968 51 K CA -0.998 55.111 56.287 -0.297 0.000 0.846 51 K CB 3.444 36.105 32.500 0.268 0.000 1.141 51 K HN -0.459 7.762 8.250 -0.049 0.000 0.434 52 F N -2.541 117.548 119.950 0.231 0.000 2.577 52 F HA 0.258 4.912 4.527 0.210 0.000 0.318 52 F C -1.439 174.551 175.800 0.316 0.000 1.065 52 F CA -2.655 55.475 58.000 0.217 0.000 0.929 52 F CB 3.436 42.510 39.000 0.123 0.000 1.237 52 F HN 0.823 9.052 8.300 -0.118 0.000 0.468 53 Y N 3.414 123.919 120.300 0.341 0.000 2.477 53 Y HA 0.147 4.990 4.550 0.318 -0.101 0.349 53 Y C -1.094 174.919 175.900 0.190 0.000 0.977 53 Y CA -1.341 56.914 58.100 0.258 0.000 1.214 53 Y CB 0.130 38.698 38.460 0.181 0.000 1.124 53 Y HN 0.286 8.785 8.280 0.546 0.109 0.521 54 V N 1.463 121.330 119.914 -0.079 0.000 2.686 54 V HA 0.897 5.155 4.120 -0.122 -0.211 0.295 54 V C -1.501 174.423 176.094 -0.284 0.000 1.057 54 V CA -2.264 59.935 62.300 -0.167 0.000 1.012 54 V CB 1.813 33.568 31.823 -0.113 0.000 1.006 54 V HN 0.421 8.627 8.190 0.027 0.000 0.477 55 H N 5.616 124.465 119.070 -0.369 0.000 2.947 55 H HA 0.388 4.859 4.556 -0.143 0.000 0.354 55 H C -2.048 173.116 175.328 -0.273 0.000 1.085 55 H CA -1.608 54.290 56.048 -0.249 0.000 1.253 55 H CB 4.301 33.944 29.762 -0.199 0.000 1.757 55 H HN 0.368 8.486 8.280 -0.271 0.000 0.523 56 Y N 3.621 123.738 120.300 -0.306 0.000 2.361 56 Y HA 0.082 4.411 4.550 -0.367 0.000 0.332 56 Y C -0.148 175.453 175.900 -0.498 0.000 1.101 56 Y CA -0.565 57.317 58.100 -0.364 0.000 1.137 56 Y CB 1.478 39.802 38.460 -0.226 0.000 1.207 56 Y HN 0.231 8.766 8.280 0.424 0.000 0.463 57 V N -0.657 119.116 119.914 -0.235 0.000 2.743 57 V HA 0.032 4.017 4.120 -0.226 0.000 0.301 57 V C -0.288 175.820 176.094 0.023 0.000 1.057 57 V CA -0.112 62.092 62.300 -0.161 0.000 1.006 57 V CB 1.287 33.015 31.823 -0.157 0.000 1.024 57 V HN -0.073 7.992 8.190 -0.208 0.000 0.473 58 N N 0.044 118.776 118.700 0.052 0.000 2.714 58 N HA -0.331 4.447 4.740 0.063 0.000 0.250 58 N C -1.647 173.963 175.510 0.166 0.000 1.117 58 N CA 1.727 54.828 53.050 0.084 0.000 0.719 58 N CB -1.252 37.272 38.487 0.062 0.000 1.081 58 N HN 0.228 8.628 8.380 0.032 0.000 0.557 59 Y N -1.819 118.494 120.300 0.021 0.000 2.665 59 Y HA 0.053 4.604 4.550 0.002 0.000 0.336 59 Y C -1.103 174.828 175.900 0.051 0.000 1.085 59 Y CA -0.918 57.194 58.100 0.020 0.000 1.096 59 Y CB 2.494 40.955 38.460 0.003 0.000 1.301 59 Y HN -0.544 7.831 8.280 0.212 0.033 0.493 60 N N 0.584 119.152 118.700 -0.220 0.000 2.263 60 N HA 0.027 4.733 4.740 -0.056 0.000 0.239 60 N C -0.098 175.493 175.510 0.136 0.000 1.317 60 N CA 0.839 53.844 53.050 -0.074 0.000 0.909 60 N CB 1.119 39.490 38.487 -0.193 0.000 1.171 60 N HN 0.018 7.816 8.380 -0.970 0.000 0.492 61 K N -0.497 119.961 120.400 0.098 0.000 2.323 61 K HA -0.044 4.379 4.320 0.171 0.000 0.197 61 K C 1.573 178.255 176.600 0.136 0.000 1.043 61 K CA 2.011 58.374 56.287 0.127 0.000 0.997 61 K CB -0.118 32.429 32.500 0.080 0.000 0.807 61 K HN 0.314 8.591 8.250 0.045 0.000 0.497 62 R N -1.703 118.861 120.500 0.106 0.000 2.139 62 R HA -0.264 4.135 4.340 0.099 0.000 0.243 62 R C 1.180 177.554 176.300 0.124 0.000 1.145 62 R CA 2.205 58.366 56.100 0.102 0.000 0.976 62 R CB -1.108 29.233 30.300 0.069 0.000 0.866 62 R HN 0.114 8.428 8.270 0.075 0.000 0.449 63 L N -1.847 119.472 121.223 0.161 0.000 2.179 63 L HA -0.015 4.343 4.340 0.030 0.000 0.208 63 L C -0.520 176.470 176.870 0.201 0.000 1.096 63 L CA 0.780 55.680 54.840 0.100 0.000 0.779 63 L CB 0.029 42.051 42.059 -0.062 0.000 0.922 63 L HN -0.453 7.875 8.230 0.209 0.028 0.443 64 D N -0.945 119.593 120.400 0.230 0.000 2.357 64 D HA -0.180 4.672 4.640 0.114 -0.144 0.265 64 D C -0.560 175.776 176.300 0.058 0.000 1.334 64 D CA 0.995 55.061 54.000 0.110 0.000 0.984 64 D CB -0.529 40.306 40.800 0.058 0.000 1.077 64 D HN -0.550 7.850 8.370 0.239 0.114 0.514 65 E N 2.983 123.204 120.200 0.035 0.000 2.442 65 E HA 0.206 4.915 4.350 0.599 0.000 0.261 65 E C -1.612 175.220 176.600 0.386 0.000 0.935 65 E CA -1.816 54.773 56.400 0.315 0.000 0.856 65 E CB 2.988 32.837 29.700 0.248 0.000 1.571 65 E HN -0.431 7.935 8.360 0.010 0.000 0.431 66 W N -1.179 120.320 121.300 0.332 0.000 2.529 66 W HA 0.726 5.731 4.660 0.350 -0.134 0.321 66 W C -1.267 175.335 176.519 0.139 0.000 1.047 66 W CA -2.290 55.241 57.345 0.310 0.000 1.216 66 W CB 1.927 31.566 29.460 0.297 0.000 1.357 66 W HN 0.090 8.734 8.180 0.773 0.000 0.489 67 I N -3.476 117.079 120.570 -0.026 0.000 3.466 67 I HA 0.717 4.566 4.170 -0.535 0.000 0.311 67 I C -1.221 174.775 176.117 -0.201 0.000 1.155 67 I CA -2.384 58.765 61.300 -0.252 0.000 0.959 67 I CB 2.756 40.679 38.000 -0.129 0.000 1.332 67 I HN 0.713 9.035 8.210 0.186 0.000 0.483 68 T N -3.839 110.577 114.554 -0.230 0.000 2.892 68 T HA 0.390 4.534 4.350 -0.344 0.000 0.280 68 T C 0.878 175.463 174.700 -0.191 0.000 1.004 68 T CA -1.221 60.729 62.100 -0.250 0.000 0.950 68 T CB 1.803 70.552 68.868 -0.198 0.000 1.309 68 T HN -0.155 7.952 8.240 -0.223 0.000 0.592 69 T N -0.601 113.840 114.554 -0.189 0.000 3.067 69 T HA -0.077 4.306 4.350 0.055 0.000 0.261 69 T C 0.573 175.276 174.700 0.004 0.000 1.110 69 T CA 1.545 63.626 62.100 -0.031 0.000 1.113 69 T CB 0.026 68.908 68.868 0.023 0.000 0.917 69 T HN 0.426 8.529 8.240 -0.228 0.000 0.499 70 D N -0.167 120.215 120.400 -0.030 0.000 2.221 70 D HA -0.179 4.465 4.640 0.006 0.000 0.204 70 D C 1.219 177.517 176.300 -0.003 0.000 0.982 70 D CA 2.397 56.389 54.000 -0.013 0.000 0.857 70 D CB 0.034 40.815 40.800 -0.031 0.000 0.934 70 D HN -0.619 7.673 8.370 -0.067 0.039 0.475 71 R N -5.281 115.215 120.500 -0.007 0.000 2.254 71 R HA 0.095 4.440 4.340 0.009 0.000 0.193 71 R C -0.394 175.927 176.300 0.036 0.000 0.929 71 R CA -0.475 55.630 56.100 0.008 0.000 1.038 71 R CB 1.462 31.757 30.300 -0.008 0.000 1.009 71 R HN -0.722 7.496 8.270 -0.022 0.039 0.512 72 I N -0.246 120.357 120.570 0.055 0.000 2.304 72 I HA -0.108 4.107 4.170 0.075 0.000 0.291 72 I C -1.693 174.482 176.117 0.096 0.000 1.018 72 I CA -0.124 61.230 61.300 0.090 0.000 1.260 72 I CB 0.205 38.298 38.000 0.155 0.000 1.390 72 I HN -0.861 7.262 8.210 0.044 0.114 0.475 73 N N 6.824 125.573 118.700 0.083 0.000 2.421 73 N HA 0.067 4.847 4.740 0.068 0.000 0.285 73 N C -0.339 175.211 175.510 0.066 0.000 1.027 73 N CA -0.864 52.228 53.050 0.069 0.000 0.918 73 N CB 1.436 39.954 38.487 0.052 0.000 1.152 73 N HN 0.005 8.436 8.380 0.085 0.000 0.485 74 L N 3.499 124.751 121.223 0.047 0.000 1.970 74 L HA -0.225 4.133 4.340 0.030 0.000 0.212 74 L C 0.592 177.474 176.870 0.020 0.000 1.071 74 L CA 2.167 57.021 54.840 0.024 0.000 0.751 74 L CB -0.223 41.832 42.059 -0.006 0.000 0.889 74 L HN 0.613 8.871 8.230 0.047 0.000 0.432 75 D N -3.972 116.427 120.400 -0.001 0.000 3.163 75 D HA 0.034 4.679 4.640 0.009 0.000 0.228 75 D C -0.562 175.729 176.300 -0.015 0.000 1.521 75 D CA 0.195 54.190 54.000 -0.009 0.000 1.334 75 D CB 2.312 43.092 40.800 -0.034 0.000 1.126 75 D HN -0.455 7.995 8.370 -0.010 -0.086 0.304 76 K N -0.625 119.762 120.400 -0.022 0.000 2.444 76 K HA 0.308 4.610 4.320 -0.029 0.000 0.252 76 K C -1.045 175.543 176.600 -0.021 0.000 0.993 76 K CA -1.486 54.785 56.287 -0.027 0.000 0.847 76 K CB 2.429 34.906 32.500 -0.038 0.000 1.340 76 K HN -0.401 7.833 8.250 -0.026 0.000 0.446 77 E N 0.491 120.672 120.200 -0.033 0.000 2.465 77 E HA -0.184 4.156 4.350 -0.016 0.000 0.260 77 E C -0.137 176.423 176.600 -0.066 0.000 0.980 77 E CA 0.317 56.693 56.400 -0.040 0.000 0.927 77 E CB 0.617 30.286 29.700 -0.052 0.000 0.934 77 E HN 0.180 8.517 8.360 -0.038 0.000 0.459 78 V N 4.921 124.801 119.914 -0.057 0.000 2.406 78 V HA 0.157 4.197 4.120 -0.134 0.000 0.272 78 V C -1.112 174.843 176.094 -0.230 0.000 1.043 78 V CA -0.997 61.222 62.300 -0.135 0.000 0.915 78 V CB 0.708 32.485 31.823 -0.076 0.000 0.988 78 V HN 0.148 8.325 8.190 -0.021 0.000 0.466 79 L N 8.495 129.518 121.223 -0.333 0.000 2.264 79 L HA 0.337 4.575 4.340 -0.170 0.000 0.289 79 L C -0.926 175.732 176.870 -0.353 0.000 1.044 79 L CA 0.001 54.678 54.840 -0.271 0.000 0.807 79 L CB 0.397 42.311 42.059 -0.241 0.000 1.192 79 L HN 0.289 8.315 8.230 -0.340 0.000 0.425 80 Y N 5.032 125.317 120.300 -0.024 0.000 2.570 80 Y HA 0.473 5.005 4.550 -0.030 0.000 0.345 80 Y C -1.891 174.000 175.900 -0.015 0.000 1.014 80 Y CA -3.037 55.050 58.100 -0.022 0.000 1.063 80 Y CB 0.914 39.364 38.460 -0.017 0.000 1.272 80 Y HN -0.031 8.281 8.280 0.054 0.000 0.477 81 P HA 0.313 4.771 4.420 0.063 0.000 0.272 81 P C -2.067 175.257 177.300 0.040 0.000 1.223 81 P CA -0.230 62.920 63.100 0.084 0.000 0.784 81 P CB 1.374 33.112 31.700 0.063 0.000 0.923 82 K N 0.597 120.994 120.400 -0.005 0.000 2.546 82 K HA 0.388 4.696 4.320 -0.021 0.000 0.264 82 K C -0.942 175.633 176.600 -0.041 0.000 0.937 82 K CA -0.787 55.478 56.287 -0.036 0.000 0.833 82 K CB 2.667 35.119 32.500 -0.080 0.000 1.378 82 K HN 0.296 8.542 8.250 -0.008 0.000 0.432 83 L N 1.364 122.572 121.223 -0.026 0.000 2.298 83 L HA 0.497 4.833 4.340 -0.007 0.000 0.268 83 L C -0.765 176.106 176.870 0.001 0.000 1.010 83 L CA -1.003 53.831 54.840 -0.010 0.000 0.812 83 L CB 1.175 43.232 42.059 -0.003 0.000 1.331 83 L HN 0.033 8.249 8.230 -0.023 0.000 0.450 84 K N 0.615 121.027 120.400 0.019 0.000 2.138 84 K HA 0.286 4.632 4.320 0.043 0.000 0.263 84 K C -1.372 175.245 176.600 0.028 0.000 0.965 84 K CA -0.471 55.838 56.287 0.036 0.000 0.868 84 K CB 0.899 33.430 32.500 0.052 0.000 1.083 84 K HN 0.039 8.300 8.250 0.019 0.000 0.443 85 A N 3.767 126.606 122.820 0.032 0.000 2.384 85 A HA 0.376 4.707 4.320 0.019 0.000 0.312 85 A C -1.575 176.023 177.584 0.024 0.000 1.113 85 A CA -0.753 51.298 52.037 0.024 0.000 0.779 85 A CB 1.314 20.326 19.000 0.021 0.000 1.307 85 A HN 0.207 8.383 8.150 0.042 0.000 0.436 86 T N -1.444 113.120 114.554 0.017 0.000 2.859 86 T HA 0.271 4.631 4.350 0.017 0.000 0.281 86 T C -0.936 173.770 174.700 0.010 0.000 1.005 86 T CA -0.226 61.882 62.100 0.014 0.000 1.025 86 T CB 0.718 69.592 68.868 0.011 0.000 0.977 86 T HN -0.242 8.006 8.240 0.014 0.000 0.458 87 D N 2.498 122.902 120.400 0.007 0.000 2.566 87 D HA 0.310 4.952 4.640 0.002 0.000 0.254 87 D C -1.470 174.829 176.300 -0.001 0.000 1.090 87 D CA -0.357 53.644 54.000 0.002 0.000 1.034 87 D CB 1.869 42.668 40.800 -0.002 0.000 1.434 87 D HN 0.258 8.632 8.370 0.008 0.000 0.509 88 E N -1.145 119.053 120.200 -0.003 0.000 2.423 88 E HA 0.545 4.892 4.350 -0.005 0.000 0.280 88 E C -1.829 174.767 176.600 -0.006 0.000 1.030 88 E CA -0.677 55.721 56.400 -0.004 0.000 0.812 88 E CB 1.528 31.226 29.700 -0.002 0.000 1.313 88 E HN -0.054 8.304 8.360 -0.004 0.000 0.456 89 D N 0.000 120.396 120.400 -0.006 0.000 6.856 89 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 89 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 89 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 89 D HN 0.000 8.367 8.370 -0.006 0.000 0.683