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 1dhm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MATTPIIHLK GDANILKCLR YRLSKYKQLY EQVSSTWHWT CTDGKHKNAI DATA SEQUENCE VTLTYISTSQ RDDFLNTVKI PNTVSVSTGY MTI 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 M HA 0.000 4.502 4.480 0.037 0.000 0.227 1 M C 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 A N 4.809 127.657 122.820 0.047 0.000 1.592 2 A HA 0.160 4.500 4.320 0.032 0.000 0.195 2 A C -0.977 176.652 177.584 0.075 0.000 1.632 2 A CA 0.798 52.864 52.037 0.049 0.000 1.481 2 A CB 0.607 19.634 19.000 0.045 0.000 1.388 2 A HN 0.367 8.553 8.150 0.060 0.000 0.540 3 T N -0.986 113.648 114.554 0.134 0.000 2.039 3 T HA -0.336 4.221 4.350 0.345 0.000 0.569 3 T C -1.919 172.870 174.700 0.149 0.000 0.886 3 T CA 0.560 62.762 62.100 0.170 0.000 3.026 3 T CB -0.704 68.189 68.868 0.041 0.000 1.790 3 T HN -0.154 8.177 8.240 0.151 0.000 0.418 4 T N 4.488 119.197 114.554 0.258 0.000 3.254 4 T HA 0.326 4.729 4.350 0.089 0.000 0.385 4 T C -2.098 172.720 174.700 0.198 0.000 1.528 4 T CA -2.378 59.814 62.100 0.153 0.000 1.212 4 T CB 0.599 69.522 68.868 0.092 0.000 1.145 4 T HN -0.012 8.511 8.240 0.472 0.000 0.631 5 P HA 0.124 4.622 4.420 0.130 0.000 0.276 5 P C -1.517 175.896 177.300 0.188 0.000 1.243 5 P CA -0.593 62.598 63.100 0.152 0.000 0.768 5 P CB 0.168 31.938 31.700 0.118 0.000 0.856 6 I N -4.165 116.480 120.570 0.125 0.000 3.145 6 I HA 0.685 4.786 4.170 -0.248 -0.079 0.313 6 I C -2.097 174.053 176.117 0.056 0.000 1.122 6 I CA -2.754 58.522 61.300 -0.040 0.000 0.987 6 I CB 4.653 42.576 38.000 -0.129 0.000 1.236 6 I HN -0.490 7.697 8.210 0.146 0.111 0.453 7 I N -2.260 118.303 120.570 -0.012 0.000 2.828 7 I HA 0.526 4.928 4.170 0.110 -0.166 0.302 7 I C -1.563 174.584 176.117 0.051 0.000 1.101 7 I CA -1.920 59.441 61.300 0.103 0.000 1.031 7 I CB 5.011 43.199 38.000 0.312 0.000 1.231 7 I HN -0.448 7.669 8.210 -0.155 0.000 0.427 8 H N 4.547 123.709 119.070 0.153 0.000 2.595 8 H HA 0.611 5.469 4.556 0.093 -0.246 0.313 8 H C -0.323 175.060 175.328 0.092 0.000 1.023 8 H CA -2.117 53.998 56.048 0.111 0.000 1.218 8 H CB 2.044 31.881 29.762 0.125 0.000 1.403 8 H HN -0.023 8.400 8.280 0.239 0.000 0.477 9 L N 6.090 127.443 121.223 0.216 0.000 2.288 9 L HA 0.406 5.091 4.340 0.156 -0.252 0.283 9 L C -0.574 176.318 176.870 0.036 0.000 1.072 9 L CA -1.819 53.105 54.840 0.140 0.000 0.862 9 L CB -1.926 40.228 42.059 0.158 0.000 1.245 9 L HN -0.026 8.337 8.230 0.222 0.000 0.432 10 K N 4.137 124.545 120.400 0.014 0.000 2.118 10 K HA 0.459 4.938 4.320 -0.124 -0.233 0.267 10 K C -0.223 176.368 176.600 -0.014 0.000 0.991 10 K CA -1.212 55.042 56.287 -0.055 0.000 0.916 10 K CB 2.400 34.863 32.500 -0.061 0.000 1.041 10 K HN -0.393 7.890 8.250 0.055 0.000 0.455 11 G N 2.830 111.618 108.800 -0.021 0.000 3.358 11 G HA2 -0.079 3.890 3.960 0.014 0.000 0.106 11 G HA3 -0.079 3.891 3.960 0.016 0.000 0.106 11 G C -2.577 172.332 174.900 0.015 0.000 1.614 11 G CA 0.845 45.950 45.100 0.008 0.000 1.046 11 G HN -0.128 8.133 8.290 -0.048 0.000 0.320 12 D N -0.605 119.804 120.400 0.014 0.000 2.596 12 D HA 0.328 4.985 4.640 0.029 0.000 0.234 12 D C -0.820 175.488 176.300 0.015 0.000 1.181 12 D CA -0.838 53.174 54.000 0.020 0.000 0.856 12 D CB 3.767 44.580 40.800 0.023 0.000 1.498 12 D HN -0.533 7.845 8.370 0.012 0.000 0.446 13 A N 1.172 124.003 122.820 0.018 0.000 2.016 13 A HA -0.057 4.270 4.320 0.012 0.000 0.217 13 A C 1.128 178.727 177.584 0.025 0.000 1.162 13 A CA 2.673 54.721 52.037 0.019 0.000 0.662 13 A CB 0.689 19.703 19.000 0.023 0.000 0.812 13 A HN 0.426 8.589 8.150 0.022 0.000 0.450 14 N N -1.212 117.502 118.700 0.023 0.000 2.250 14 N HA -0.159 4.599 4.740 0.030 0.000 0.181 14 N C 1.556 177.086 175.510 0.034 0.000 1.017 14 N CA 2.936 56.002 53.050 0.027 0.000 0.866 14 N CB 0.318 38.816 38.487 0.018 0.000 0.985 14 N HN 0.145 8.517 8.380 0.019 0.019 0.429 15 I N -0.864 119.725 120.570 0.032 0.000 2.353 15 I HA -0.410 3.784 4.170 0.040 0.000 0.248 15 I C 1.878 178.025 176.117 0.051 0.000 1.119 15 I CA 2.915 64.238 61.300 0.039 0.000 1.417 15 I CB -0.296 37.724 38.000 0.034 0.000 1.078 15 I HN -0.204 8.022 8.210 0.027 0.000 0.421 16 L N -1.740 119.510 121.223 0.045 0.000 2.156 16 L HA -0.348 4.032 4.340 0.066 0.000 0.208 16 L C 1.742 178.646 176.870 0.057 0.000 1.095 16 L CA 2.945 57.817 54.840 0.052 0.000 0.770 16 L CB -0.454 41.626 42.059 0.034 0.000 0.914 16 L HN -0.439 7.812 8.230 0.034 0.000 0.439 17 K N -1.256 119.176 120.400 0.053 0.000 2.057 17 K HA -0.374 3.974 4.320 0.048 0.000 0.207 17 K C 2.228 178.877 176.600 0.082 0.000 1.049 17 K CA 4.021 60.342 56.287 0.056 0.000 0.931 17 K CB -0.170 32.361 32.500 0.051 0.000 0.714 17 K HN -0.440 7.730 8.250 0.046 0.107 0.440 18 C N -1.726 117.634 119.300 0.100 0.000 2.594 18 C HA -0.073 4.533 4.460 0.243 0.000 0.265 18 C C 1.740 176.830 174.990 0.167 0.000 1.351 18 C CA 1.771 60.886 59.018 0.162 0.000 1.744 18 C CB -0.369 27.437 27.740 0.111 0.000 1.890 18 C HN -0.504 7.773 8.230 0.079 0.000 0.551 19 L N 2.763 124.055 121.223 0.116 0.000 2.131 19 L HA -0.377 4.040 4.340 0.129 0.000 0.210 19 L C 0.850 177.786 176.870 0.110 0.000 1.092 19 L CA 3.026 57.938 54.840 0.119 0.000 0.759 19 L CB -0.317 41.807 42.059 0.108 0.000 0.903 19 L HN -0.088 8.030 8.230 0.094 0.169 0.435 20 R N -1.660 118.874 120.500 0.058 0.000 2.139 20 R HA -0.474 3.822 4.340 -0.074 0.000 0.243 20 R C 2.160 178.416 176.300 -0.074 0.000 1.145 20 R CA 3.512 59.582 56.100 -0.049 0.000 0.976 20 R CB -0.433 29.810 30.300 -0.095 0.000 0.866 20 R HN -0.559 7.729 8.270 0.063 0.020 0.449 21 Y N -1.445 118.840 120.300 -0.025 0.000 2.128 21 Y HA -0.379 4.141 4.550 -0.049 0.000 0.284 21 Y C 2.249 178.131 175.900 -0.030 0.000 1.154 21 Y CA 3.928 62.009 58.100 -0.032 0.000 1.149 21 Y CB -0.209 38.243 38.460 -0.014 0.000 0.976 21 Y HN -0.522 7.739 8.280 0.192 0.133 0.505 22 R N -2.632 117.992 120.500 0.207 0.000 2.092 22 R HA -0.379 4.052 4.340 0.151 0.000 0.231 22 R C 2.273 178.710 176.300 0.229 0.000 1.119 22 R CA 3.093 59.322 56.100 0.215 0.000 0.970 22 R CB -0.217 30.251 30.300 0.281 0.000 0.864 22 R HN -0.589 7.731 8.270 0.220 0.082 0.440 23 L N -2.046 119.260 121.223 0.138 0.000 2.127 23 L HA -0.239 4.300 4.340 0.332 0.000 0.211 23 L C 1.347 178.132 176.870 -0.142 0.000 1.089 23 L CA 2.506 57.368 54.840 0.037 0.000 0.757 23 L CB -0.998 40.888 42.059 -0.288 0.000 0.899 23 L HN -0.426 7.766 8.230 0.095 0.095 0.434 24 S N -2.870 112.718 115.700 -0.187 0.000 2.382 24 S HA -0.298 4.055 4.470 -0.196 0.000 0.228 24 S C 2.234 176.744 174.600 -0.151 0.000 1.027 24 S CA 3.107 61.205 58.200 -0.171 0.000 0.991 24 S CB -0.002 63.108 63.200 -0.149 0.000 0.823 24 S HN -0.417 7.684 8.310 -0.143 0.123 0.469 25 K N 0.344 120.580 120.400 -0.275 0.000 2.152 25 K HA -0.266 3.852 4.320 -0.336 0.000 0.206 25 K C 0.814 177.022 176.600 -0.653 0.000 1.048 25 K CA 2.054 58.002 56.287 -0.566 0.000 0.933 25 K CB 0.305 32.231 32.500 -0.956 0.000 0.721 25 K HN -0.511 7.500 8.250 -0.208 0.114 0.447 26 Y N -2.919 117.427 120.300 0.077 0.000 2.635 26 Y HA 0.199 4.813 4.550 0.107 0.000 0.373 26 Y C -0.670 175.344 175.900 0.190 0.000 1.000 26 Y CA -2.075 56.100 58.100 0.126 0.000 1.219 26 Y CB -1.206 37.345 38.460 0.151 0.000 1.294 26 Y HN -0.903 7.137 8.280 -0.207 0.116 0.612 27 K N 0.277 120.820 120.400 0.238 0.000 2.305 27 K HA -0.147 4.529 4.320 0.593 0.000 0.199 27 K C 0.552 177.320 176.600 0.279 0.000 1.047 27 K CA 1.965 58.463 56.287 0.352 0.000 0.976 27 K CB 0.111 32.760 32.500 0.249 0.000 0.765 27 K HN -0.308 8.015 8.250 0.121 0.000 0.474 28 Q N -2.842 117.080 119.800 0.204 0.000 2.248 28 Q HA -0.233 4.177 4.340 0.117 0.000 0.208 28 Q C 1.172 177.269 176.000 0.161 0.000 0.984 28 Q CA 2.217 58.109 55.803 0.150 0.000 0.875 28 Q CB -0.398 28.416 28.738 0.126 0.000 0.910 28 Q HN 0.260 8.616 8.270 0.189 0.027 0.433 29 L N -9.228 112.134 121.223 0.231 0.000 2.642 29 L HA 0.298 4.734 4.340 0.159 0.000 0.233 29 L C -0.874 176.180 176.870 0.307 0.000 1.077 29 L CA -0.372 54.603 54.840 0.226 0.000 0.879 29 L CB 1.283 43.476 42.059 0.223 0.000 1.151 29 L HN -0.930 7.444 8.230 0.291 0.031 0.495 30 Y N -0.539 119.898 120.300 0.228 0.000 2.336 30 Y HA -0.319 4.370 4.550 0.232 0.000 0.331 30 Y C -1.455 174.486 175.900 0.070 0.000 1.211 30 Y CA 1.517 59.721 58.100 0.174 0.000 1.346 30 Y CB 1.527 40.083 38.460 0.161 0.000 1.271 30 Y HN -0.924 7.553 8.280 0.476 0.088 0.538 31 E N 4.664 124.189 120.200 -1.126 0.000 2.329 31 E HA 0.113 4.069 4.350 -0.657 0.000 0.189 31 E C -0.526 175.263 176.600 -1.352 0.000 0.997 31 E CA -0.050 55.776 56.400 -0.956 0.000 1.062 31 E CB 2.906 32.325 29.700 -0.467 0.000 1.260 31 E HN -0.023 7.783 8.360 -0.924 0.000 0.490 32 Q N -3.303 115.922 119.800 -0.959 0.000 2.501 32 Q HA 0.361 4.585 4.340 -0.195 0.000 0.288 32 Q C -2.281 173.703 176.000 -0.028 0.000 1.051 32 Q CA -0.992 54.590 55.803 -0.367 0.000 0.788 32 Q CB 5.077 33.690 28.738 -0.208 0.000 1.469 32 Q HN -0.484 7.317 8.270 -0.782 0.000 0.416 33 V N -1.535 118.469 119.914 0.150 0.000 2.914 33 V HA 0.341 4.488 4.120 0.045 0.000 0.314 33 V C -1.591 174.533 176.094 0.050 0.000 1.084 33 V CA -2.755 59.611 62.300 0.109 0.000 0.963 33 V CB 3.412 35.322 31.823 0.145 0.000 1.025 33 V HN 0.062 8.345 8.190 0.155 0.000 0.432 34 S N 4.275 120.008 115.700 0.055 0.000 2.707 34 S HA 0.263 4.751 4.470 0.030 0.000 0.276 34 S C -0.706 173.958 174.600 0.106 0.000 1.179 34 S CA -1.244 56.998 58.200 0.070 0.000 0.992 34 S CB 1.589 64.853 63.200 0.107 0.000 1.030 34 S HN -0.141 8.122 8.310 0.060 0.083 0.554 35 S N -0.499 115.265 115.700 0.107 0.000 2.474 35 S HA 0.024 4.548 4.470 0.090 0.000 0.276 35 S C 0.107 174.843 174.600 0.227 0.000 1.227 35 S CA 0.074 58.346 58.200 0.120 0.000 1.050 35 S CB 0.450 63.697 63.200 0.077 0.000 0.939 35 S HN -0.056 8.296 8.310 0.071 0.000 0.490 36 T N 7.854 122.503 114.554 0.159 0.000 2.800 36 T HA -0.265 4.131 4.350 0.077 0.000 0.283 36 T C -0.076 174.730 174.700 0.176 0.000 0.999 36 T CA 1.215 63.383 62.100 0.114 0.000 1.176 36 T CB 0.331 69.225 68.868 0.042 0.000 0.973 36 T HN 0.290 8.595 8.240 0.108 0.000 0.519 37 W N 6.109 127.385 121.300 -0.040 0.000 3.518 37 W HA 0.388 5.047 4.660 -0.001 0.000 0.331 37 W C -2.663 173.848 176.519 -0.014 0.000 1.205 37 W CA -2.320 55.001 57.345 -0.039 0.000 0.956 37 W CB 0.514 29.914 29.460 -0.100 0.000 1.645 37 W HN -0.323 7.642 8.180 -0.359 0.000 0.615 38 H N -1.041 118.070 119.070 0.069 0.000 2.717 38 H HA 0.216 4.533 4.556 -0.398 0.000 0.366 38 H C -1.029 174.330 175.328 0.052 0.000 1.132 38 H CA -0.763 55.207 56.048 -0.129 0.000 1.180 38 H CB 3.287 33.062 29.762 0.022 0.000 1.678 38 H HN -0.209 8.403 8.280 0.554 0.000 0.537 39 W N 6.220 127.083 121.300 -0.728 0.000 2.469 39 W HA -0.216 4.611 4.660 0.278 0.000 0.321 39 W C -0.527 176.049 176.519 0.095 0.000 1.415 39 W CA 1.192 58.427 57.345 -0.183 0.000 1.308 39 W CB 0.282 29.533 29.460 -0.348 0.000 1.368 39 W HN 0.545 8.044 8.180 -1.136 0.000 0.546 40 T N 3.753 118.694 114.554 0.646 0.000 0.541 40 T HA -0.442 4.134 4.350 0.377 0.000 0.774 40 T C -2.334 172.614 174.700 0.413 0.000 0.992 40 T CA 0.992 63.360 62.100 0.446 0.000 4.077 40 T CB -0.627 68.449 68.868 0.346 0.000 2.303 40 T HN 0.170 8.840 8.240 0.717 0.000 0.398 41 C N 1.642 121.105 119.300 0.271 0.000 3.094 41 C HA 0.213 4.764 4.460 0.152 0.000 0.414 41 C C -0.313 174.738 174.990 0.102 0.000 0.993 41 C CA -0.397 58.723 59.018 0.169 0.000 1.217 41 C CB 1.440 29.259 27.740 0.132 0.000 1.603 41 C HN 0.122 8.488 8.230 0.225 0.000 0.564 42 T N 6.133 120.722 114.554 0.058 0.000 3.038 42 T HA 0.119 4.501 4.350 0.053 0.000 0.244 42 T C -0.230 174.487 174.700 0.027 0.000 1.016 42 T CA 1.831 63.958 62.100 0.045 0.000 1.098 42 T CB 0.423 69.315 68.868 0.039 0.000 0.954 42 T HN 0.659 8.912 8.240 0.020 0.000 0.469 43 D N -1.622 118.785 120.400 0.011 0.000 1.769 43 D HA 0.002 4.650 4.640 0.015 0.000 0.521 43 D C -0.516 175.781 176.300 -0.004 0.000 0.976 43 D CA 0.954 54.960 54.000 0.010 0.000 1.053 43 D CB 0.479 41.289 40.800 0.016 0.000 1.746 43 D HN 0.082 8.449 8.370 -0.006 0.000 0.532 44 G N 0.408 109.193 108.800 -0.025 0.000 3.400 44 G HA2 0.113 4.053 3.960 -0.032 0.000 0.167 44 G HA3 0.113 4.054 3.960 -0.030 0.000 0.167 44 G C -1.492 173.344 174.900 -0.106 0.000 1.196 44 G CA -0.139 44.935 45.100 -0.043 0.000 1.174 44 G HN -0.108 8.166 8.290 -0.026 0.000 0.681 45 K N -0.514 119.831 120.400 -0.092 0.000 2.349 45 K HA 0.311 4.452 4.320 -0.299 0.000 0.243 45 K C -1.464 175.116 176.600 -0.034 0.000 1.058 45 K CA -0.632 55.575 56.287 -0.134 0.000 0.871 45 K CB 2.148 34.600 32.500 -0.080 0.000 1.337 45 K HN -0.127 8.085 8.250 -0.062 0.000 0.469 46 H N 0.074 119.094 119.070 -0.083 0.000 3.582 46 H HA 0.017 4.560 4.556 -0.021 0.000 0.218 46 H C -2.101 173.237 175.328 0.017 0.000 1.325 46 H CA 0.433 56.468 56.048 -0.021 0.000 1.176 46 H CB 0.784 30.539 29.762 -0.010 0.000 2.765 46 H HN 0.378 8.796 8.280 0.028 -0.121 0.553 47 K N -2.434 118.007 120.400 0.069 0.000 4.387 47 K HA -0.230 4.276 4.320 0.043 -0.160 0.290 47 K C -2.026 174.641 176.600 0.113 0.000 0.936 47 K CA 0.881 57.211 56.287 0.071 0.000 0.890 47 K CB -2.129 30.403 32.500 0.053 0.000 1.617 47 K HN 0.041 8.299 8.250 0.015 0.000 0.437 48 N N -7.783 110.993 118.700 0.127 0.000 3.161 48 N HA -0.042 4.838 4.740 0.049 -0.110 0.174 48 N C -1.692 173.863 175.510 0.076 0.000 1.308 48 N CA -0.004 53.111 53.050 0.109 0.000 1.294 48 N CB 0.225 38.812 38.487 0.167 0.000 1.642 48 N HN -0.380 8.074 8.380 0.124 0.000 0.624 49 A N -1.029 121.782 122.820 -0.015 0.000 2.325 49 A HA 0.563 4.817 4.320 -0.221 -0.067 0.333 49 A C -1.278 176.110 177.584 -0.327 0.000 1.155 49 A CA -1.408 50.530 52.037 -0.165 0.000 0.814 49 A CB 2.718 21.673 19.000 -0.075 0.000 1.206 49 A HN -0.395 7.753 8.150 -0.004 0.000 0.482 50 I N 1.649 121.806 120.570 -0.689 0.000 2.474 50 I HA 0.488 4.636 4.170 -0.315 -0.167 0.294 50 I C -0.837 174.928 176.117 -0.587 0.000 1.005 50 I CA -1.299 59.622 61.300 -0.632 0.000 1.113 50 I CB 2.714 40.187 38.000 -0.879 0.000 1.289 50 I HN 0.004 7.595 8.210 -1.031 0.000 0.436 51 V N 6.695 126.548 119.914 -0.103 0.000 2.732 51 V HA 0.306 4.552 4.120 0.211 0.000 0.310 51 V C -1.639 174.654 176.094 0.330 0.000 1.053 51 V CA -3.350 59.033 62.300 0.139 0.000 0.957 51 V CB 3.845 35.729 31.823 0.101 0.000 1.018 51 V HN -0.138 8.030 8.190 -0.037 0.000 0.452 52 T N 9.098 123.856 114.554 0.340 0.000 2.801 52 T HA 0.431 5.048 4.350 0.126 -0.191 0.306 52 T C -0.151 174.540 174.700 -0.016 0.000 1.020 52 T CA -0.591 61.609 62.100 0.167 0.000 0.948 52 T CB -0.131 68.834 68.868 0.161 0.000 0.962 52 T HN -0.356 8.092 8.240 0.346 0.000 0.465 53 L N 6.999 128.145 121.223 -0.129 0.000 2.431 53 L HA 0.614 4.973 4.340 -0.185 -0.130 0.260 53 L C 0.222 176.767 176.870 -0.543 0.000 1.098 53 L CA -1.310 53.346 54.840 -0.306 0.000 0.800 53 L CB 1.417 43.215 42.059 -0.434 0.000 1.210 53 L HN 0.142 8.310 8.230 -0.103 0.000 0.465 54 T N -2.697 111.405 114.554 -0.754 0.000 2.923 54 T HA 0.518 4.557 4.350 -0.792 -0.164 0.311 54 T C -1.685 172.432 174.700 -0.971 0.000 1.183 54 T CA -1.566 60.064 62.100 -0.783 0.000 1.020 54 T CB 2.793 71.436 68.868 -0.375 0.000 1.165 54 T HN 0.031 7.870 8.240 -0.670 0.000 0.482 55 Y N 1.401 121.616 120.300 -0.142 0.000 2.833 55 Y HA 0.337 4.782 4.550 -0.175 0.000 0.323 55 Y C -0.345 175.498 175.900 -0.095 0.000 1.220 55 Y CA -1.331 56.693 58.100 -0.127 0.000 1.174 55 Y CB 2.558 40.975 38.460 -0.070 0.000 1.404 55 Y HN -0.382 7.689 8.280 -0.350 0.000 0.607 56 I N -3.033 117.611 120.570 0.124 0.000 2.947 56 I HA 0.067 4.245 4.170 0.014 0.000 0.263 56 I C 0.012 176.160 176.117 0.051 0.000 1.130 56 I CA 1.003 62.330 61.300 0.045 0.000 1.448 56 I CB 1.438 39.452 38.000 0.023 0.000 1.222 56 I HN -0.176 8.374 8.210 0.181 -0.232 0.453 57 S N -3.005 112.729 115.700 0.057 0.000 2.638 57 S HA 0.248 4.729 4.470 0.017 0.000 0.302 57 S C 0.607 175.209 174.600 0.004 0.000 1.096 57 S CA -2.038 56.175 58.200 0.022 0.000 0.953 57 S CB 3.384 66.588 63.200 0.006 0.000 1.107 57 S HN -0.856 7.498 8.310 0.073 0.000 0.503 58 T N 2.655 117.190 114.554 -0.031 0.000 2.746 58 T HA -0.353 3.957 4.350 -0.066 0.000 0.267 58 T C 2.030 176.679 174.700 -0.085 0.000 1.039 58 T CA 4.522 66.580 62.100 -0.069 0.000 1.142 58 T CB -0.438 68.373 68.868 -0.095 0.000 0.866 58 T HN 0.589 8.810 8.240 -0.031 0.000 0.444 59 S N 0.592 116.254 115.700 -0.064 0.000 2.419 59 S HA -0.351 4.076 4.470 -0.072 0.000 0.233 59 S C 2.074 176.620 174.600 -0.090 0.000 1.016 59 S CA 2.867 61.027 58.200 -0.066 0.000 0.974 59 S CB -0.480 62.696 63.200 -0.040 0.000 0.786 59 S HN 0.017 8.292 8.310 -0.047 0.007 0.492 60 Q N 0.192 119.940 119.800 -0.086 0.000 2.230 60 Q HA -0.258 4.047 4.340 -0.060 0.000 0.202 60 Q C 1.971 177.739 176.000 -0.386 0.000 0.963 60 Q CA 2.700 58.440 55.803 -0.105 0.000 0.866 60 Q CB -0.029 28.716 28.738 0.012 0.000 0.931 60 Q HN -0.472 7.630 8.270 -0.054 0.136 0.452 61 R N 0.247 120.423 120.500 -0.540 0.000 2.057 61 R HA -0.296 2.320 4.340 -2.873 0.000 0.229 61 R C 1.657 177.674 176.300 -0.471 0.000 1.136 61 R CA 3.368 58.807 56.100 -1.101 0.000 0.952 61 R CB -0.345 29.687 30.300 -0.446 0.000 0.848 61 R HN -0.534 7.426 8.270 -0.283 0.140 0.430 62 D N -2.261 117.999 120.400 -0.233 0.000 2.178 62 D HA -0.197 4.390 4.640 -0.089 0.000 0.201 62 D C 1.851 178.079 176.300 -0.120 0.000 0.980 62 D CA 3.165 57.090 54.000 -0.124 0.000 0.842 62 D CB -0.232 40.514 40.800 -0.090 0.000 0.948 62 D HN -0.598 7.647 8.370 -0.209 0.000 0.472 63 D N -1.264 119.061 120.400 -0.126 0.000 2.183 63 D HA -0.258 4.328 4.640 -0.089 0.000 0.203 63 D C 1.504 177.752 176.300 -0.087 0.000 0.969 63 D CA 3.612 57.559 54.000 -0.089 0.000 0.842 63 D CB 0.157 40.925 40.800 -0.052 0.000 0.957 63 D HN -0.623 7.635 8.370 -0.153 0.020 0.484 64 F N 0.714 120.529 119.950 -0.224 0.000 2.051 64 F HA -0.286 4.199 4.527 -0.071 0.000 0.296 64 F C 1.676 177.416 175.800 -0.100 0.000 1.122 64 F CA 3.181 61.104 58.000 -0.128 0.000 1.201 64 F CB 0.269 39.211 39.000 -0.098 0.000 0.978 64 F HN -0.600 7.535 8.300 -0.088 0.112 0.472 65 L N -6.428 114.471 121.223 -0.539 0.000 2.456 65 L HA -0.140 3.561 4.340 -1.065 0.000 0.224 65 L C 0.366 177.007 176.870 -0.383 0.000 1.148 65 L CA 2.280 56.765 54.840 -0.591 0.000 0.825 65 L CB -0.877 41.111 42.059 -0.119 0.000 0.937 65 L HN -0.562 7.668 8.230 0.000 0.000 0.450 66 N N -3.421 115.106 118.700 -0.288 0.000 2.187 66 N HA 0.206 4.832 4.740 -0.191 0.000 0.212 66 N C -0.705 174.680 175.510 -0.208 0.000 1.152 66 N CA 0.519 53.448 53.050 -0.201 0.000 0.872 66 N CB 1.862 40.272 38.487 -0.128 0.000 1.025 66 N HN -0.412 7.630 8.380 -0.263 0.180 0.514 67 T N 0.261 114.647 114.554 -0.280 0.000 3.311 67 T HA 0.097 4.337 4.350 -0.183 0.000 0.239 67 T C 0.046 174.484 174.700 -0.436 0.000 0.976 67 T CA 0.889 62.834 62.100 -0.258 0.000 1.283 67 T CB 1.258 70.022 68.868 -0.172 0.000 1.113 67 T HN -0.495 7.353 8.240 -0.367 0.172 0.392 68 V N 3.210 122.724 119.914 -0.668 0.000 2.673 68 V HA -0.181 2.874 4.120 -1.775 0.000 0.303 68 V C -0.718 175.030 176.094 -0.577 0.000 1.046 68 V CA -0.139 61.513 62.300 -1.079 0.000 1.126 68 V CB 0.733 31.988 31.823 -0.948 0.000 0.934 68 V HN -0.423 7.431 8.190 -0.560 0.000 0.487 69 K N 9.454 129.622 120.400 -0.386 0.000 2.110 69 K HA -0.097 4.111 4.320 -0.186 0.000 0.260 69 K C -0.846 175.685 176.600 -0.114 0.000 1.126 69 K CA -0.389 55.795 56.287 -0.171 0.000 1.005 69 K CB -1.116 31.352 32.500 -0.054 0.000 1.336 69 K HN 0.201 8.200 8.250 -0.418 0.000 0.369 70 I N 4.385 124.859 120.570 -0.160 0.000 2.938 70 I HA -0.184 3.974 4.170 -0.020 0.000 0.285 70 I C -1.798 174.303 176.117 -0.026 0.000 1.182 70 I CA -1.859 59.397 61.300 -0.074 0.000 1.388 70 I CB 0.483 38.418 38.000 -0.109 0.000 1.390 70 I HN -0.538 7.509 8.210 -0.239 0.020 0.600 71 P HA 0.167 4.595 4.420 0.012 0.000 0.276 71 P C -0.530 176.776 177.300 0.010 0.000 1.230 71 P CA -0.599 62.512 63.100 0.017 0.000 0.776 71 P CB 0.858 32.578 31.700 0.034 0.000 0.888 72 N N 3.513 122.216 118.700 0.004 0.000 2.223 72 N HA -0.293 4.446 4.740 -0.002 0.000 0.185 72 N C 0.441 175.958 175.510 0.011 0.000 1.016 72 N CA 2.532 55.584 53.050 0.003 0.000 0.863 72 N CB -0.495 37.992 38.487 0.000 0.000 0.983 72 N HN 0.297 8.679 8.380 0.003 0.000 0.429 73 T N -2.033 112.530 114.554 0.015 0.000 2.778 73 T HA -0.259 4.101 4.350 0.017 0.000 0.269 73 T C -0.318 174.396 174.700 0.023 0.000 1.050 73 T CA 1.767 63.879 62.100 0.019 0.000 1.137 73 T CB -0.143 68.738 68.868 0.021 0.000 0.860 73 T HN -0.064 8.169 8.240 0.015 0.016 0.468 74 V N -0.899 119.032 119.914 0.029 0.000 3.234 74 V HA 0.358 4.690 4.120 0.031 -0.193 0.317 74 V C -1.765 174.353 176.094 0.040 0.000 1.081 74 V CA -2.568 59.755 62.300 0.038 0.000 1.037 74 V CB 2.511 34.368 31.823 0.056 0.000 1.148 74 V HN -0.645 7.426 8.190 0.028 0.136 0.453 75 S N 0.201 115.933 115.700 0.053 0.000 2.619 75 S HA 0.204 4.701 4.470 0.045 0.000 0.280 75 S C -1.537 173.122 174.600 0.098 0.000 1.150 75 S CA -1.705 56.530 58.200 0.058 0.000 0.978 75 S CB 1.238 64.465 63.200 0.045 0.000 1.041 75 S HN -0.145 8.199 8.310 0.057 0.000 0.485 76 V N 3.018 122.996 119.914 0.107 0.000 2.461 76 V HA 0.382 4.762 4.120 0.221 -0.127 0.275 76 V C -0.945 175.242 176.094 0.156 0.000 1.047 76 V CA -1.522 60.882 62.300 0.173 0.000 0.955 76 V CB 0.284 32.217 31.823 0.185 0.000 0.988 76 V HN 0.126 8.359 8.190 0.072 0.000 0.471 77 S N 6.871 122.687 115.700 0.193 0.000 2.502 77 S HA 0.235 4.786 4.470 0.134 0.000 0.304 77 S C -0.266 174.437 174.600 0.172 0.000 1.097 77 S CA -1.538 56.765 58.200 0.173 0.000 1.045 77 S CB 2.496 65.819 63.200 0.206 0.000 1.019 77 S HN -0.094 8.356 8.310 0.233 0.000 0.481 78 T N 9.117 123.752 114.554 0.136 0.000 2.946 78 T HA -0.171 4.259 4.350 0.134 0.000 0.312 78 T C 0.002 174.779 174.700 0.129 0.000 1.066 78 T CA 2.301 64.475 62.100 0.123 0.000 1.138 78 T CB 0.452 69.373 68.868 0.088 0.000 1.014 78 T HN 0.469 8.779 8.240 0.116 0.000 0.544 79 G N 2.005 110.877 108.800 0.121 0.000 2.690 79 G HA2 0.150 4.190 3.960 0.133 0.000 0.291 79 G HA3 0.150 4.174 3.960 0.026 -0.049 0.291 79 G C -2.545 172.471 174.900 0.192 0.000 1.403 79 G CA -0.058 45.109 45.100 0.111 0.000 0.864 79 G HN -0.319 8.047 8.290 0.128 0.000 0.480 80 Y N 1.793 122.104 120.300 0.018 0.000 2.379 80 Y HA 0.272 4.837 4.550 0.024 0.000 0.342 80 Y C -1.567 174.336 175.900 0.005 0.000 1.126 80 Y CA -2.052 56.060 58.100 0.020 0.000 1.310 80 Y CB 0.516 38.994 38.460 0.031 0.000 1.115 80 Y HN 0.159 8.559 8.280 0.199 0.000 0.505 81 M N 6.991 126.703 119.600 0.185 0.000 2.213 81 M HA -0.204 4.251 4.480 -0.042 0.000 0.263 81 M C -0.053 176.146 176.300 -0.169 0.000 1.062 81 M CA 2.822 58.114 55.300 -0.013 0.000 1.105 81 M CB 0.757 33.356 32.600 -0.002 0.000 1.385 81 M HN 0.242 8.681 8.290 0.248 0.000 0.417 82 T N -4.186 110.243 114.554 -0.209 0.000 4.210 82 T HA -0.410 3.870 4.350 -0.115 0.000 0.329 82 T C -1.190 173.432 174.700 -0.130 0.000 0.793 82 T CA 1.529 63.390 62.100 -0.397 0.000 1.935 82 T CB -2.103 66.253 68.868 -0.854 0.000 1.918 82 T HN -0.240 8.109 8.240 0.212 0.018 0.875 83 I N 0.000 120.544 120.570 -0.043 0.000 2.984 83 I HA 0.000 4.148 4.170 -0.037 0.000 0.288 83 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 83 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 83 I HN 0.000 8.182 8.210 -0.002 0.026 0.494