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 3grx_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANVEIYTKET CPYSHRAKAL LSSKGVSFQE LPIDGNAAKR EEMIKRSGRT DATA SEQUENCE TVPQIFIDAQ HIGGYDDLYA LDARGGLDPL LK 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 A HA 0.000 4.339 4.320 0.031 0.000 0.244 1 A C 0.000 177.599 177.584 0.025 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 N N 3.581 122.305 118.700 0.040 0.000 2.751 2 N HA 0.136 4.893 4.740 0.028 0.000 0.238 2 N C -1.773 173.783 175.510 0.077 0.000 1.351 2 N CA 0.449 53.526 53.050 0.044 0.000 0.751 2 N CB 1.935 40.447 38.487 0.040 0.000 1.342 2 N HN 0.177 8.778 8.380 0.051 -0.191 0.540 3 V N 6.030 125.992 119.914 0.080 0.000 2.470 3 V HA 0.151 4.519 4.120 0.139 -0.165 0.276 3 V C -0.675 175.504 176.094 0.142 0.000 1.040 3 V CA 1.001 63.376 62.300 0.125 0.000 1.008 3 V CB 0.083 31.986 31.823 0.134 0.000 0.990 3 V HN 0.514 8.737 8.190 0.056 0.000 0.477 4 E N 7.208 127.516 120.200 0.179 0.000 2.256 4 E HA 0.674 5.270 4.350 0.115 -0.177 0.267 4 E C -1.735 174.987 176.600 0.204 0.000 0.892 4 E CA -1.809 54.685 56.400 0.155 0.000 0.775 4 E CB 4.254 34.024 29.700 0.116 0.000 1.207 4 E HN 0.803 9.190 8.360 0.221 0.106 0.420 5 I N 1.662 122.301 120.570 0.114 0.000 2.548 5 I HA 0.596 5.096 4.170 0.231 -0.191 0.287 5 I C -2.458 173.650 176.117 -0.015 0.000 1.103 5 I CA -1.408 59.954 61.300 0.104 0.000 1.049 5 I CB 3.854 41.864 38.000 0.016 0.000 1.232 5 I HN 0.632 8.868 8.210 0.044 0.000 0.429 6 Y N 9.847 130.222 120.300 0.124 0.000 2.359 6 Y HA 0.228 4.987 4.550 0.064 -0.171 0.330 6 Y C 0.144 176.042 175.900 -0.002 0.000 1.143 6 Y CA 0.963 59.109 58.100 0.077 0.000 1.318 6 Y CB 1.172 39.708 38.460 0.127 0.000 1.234 6 Y HN 0.542 9.108 8.280 0.477 0.000 0.522 7 T N -1.318 113.294 114.554 0.097 0.000 2.883 7 T HA 0.359 4.659 4.350 -0.083 0.000 0.296 7 T C -2.068 172.627 174.700 -0.007 0.000 1.117 7 T CA -1.430 60.648 62.100 -0.037 0.000 1.006 7 T CB 2.798 71.597 68.868 -0.114 0.000 1.191 7 T HN 0.687 8.881 8.240 0.097 0.104 0.508 8 K N 0.628 120.976 120.400 -0.086 0.000 2.501 8 K HA 0.499 4.976 4.320 0.013 -0.149 0.252 8 K C -0.316 176.248 176.600 -0.059 0.000 0.934 8 K CA -2.148 54.121 56.287 -0.029 0.000 0.797 8 K CB 3.575 36.080 32.500 0.008 0.000 1.270 8 K HN 0.053 8.170 8.250 -0.222 0.000 0.431 9 E N 4.382 124.612 120.200 0.051 0.000 2.023 9 E HA -0.349 4.182 4.350 0.301 0.000 0.196 9 E C 0.272 177.007 176.600 0.225 0.000 1.003 9 E CA 3.919 60.424 56.400 0.174 0.000 0.809 9 E CB 0.228 29.997 29.700 0.115 0.000 0.755 9 E HN 0.325 9.057 8.360 0.049 -0.342 0.449 10 T N 0.392 115.013 114.554 0.112 0.000 3.688 10 T HA -0.031 4.389 4.350 0.118 0.000 0.307 10 T C -1.739 173.000 174.700 0.066 0.000 1.382 10 T CA 0.777 62.932 62.100 0.092 0.000 1.136 10 T CB -1.978 66.925 68.868 0.058 0.000 1.207 10 T HN -0.080 8.207 8.240 0.078 0.000 0.854 11 C N 7.721 127.064 119.300 0.071 0.000 3.096 11 C HA 0.399 4.892 4.460 0.054 0.000 0.391 11 C C -2.000 173.010 174.990 0.033 0.000 1.085 11 C CA -2.321 56.715 59.018 0.030 0.000 1.289 11 C CB 2.003 29.735 27.740 -0.014 0.000 1.685 11 C HN -0.313 7.983 8.230 0.156 0.027 0.515 12 P HA 0.025 4.617 4.420 0.287 0.000 0.222 12 P C 0.381 177.721 177.300 0.067 0.000 1.153 12 P CA 1.796 64.980 63.100 0.141 0.000 0.798 12 P CB 0.584 32.348 31.700 0.106 0.000 0.796 13 Y N -1.341 118.908 120.300 -0.084 0.000 2.256 13 Y HA -0.333 4.128 4.550 -0.149 0.000 0.288 13 Y C 1.516 177.284 175.900 -0.219 0.000 1.155 13 Y CA 2.058 60.085 58.100 -0.122 0.000 1.203 13 Y CB -0.730 37.711 38.460 -0.031 0.000 0.980 13 Y HN 0.079 8.482 8.280 0.205 0.000 0.530 14 S N -0.117 115.459 115.700 -0.207 0.000 2.348 14 S HA -0.416 3.863 4.470 -0.318 0.000 0.221 14 S C 1.905 176.234 174.600 -0.452 0.000 1.033 14 S CA 3.545 61.529 58.200 -0.360 0.000 1.010 14 S CB -0.028 62.949 63.200 -0.372 0.000 0.891 14 S HN -0.639 7.486 8.310 -0.101 0.125 0.442 15 H N 1.423 120.377 119.070 -0.193 0.000 2.423 15 H HA -0.118 4.314 4.556 -0.207 0.000 0.297 15 H C 2.579 177.720 175.328 -0.312 0.000 1.075 15 H CA 2.939 58.861 56.048 -0.209 0.000 1.342 15 H CB -0.227 29.457 29.762 -0.129 0.000 1.395 15 H HN -0.697 7.243 8.280 -0.452 0.069 0.530 16 R N -0.549 119.747 120.500 -0.340 0.000 2.112 16 R HA -0.455 3.641 4.340 -0.407 0.000 0.242 16 R C 2.033 177.767 176.300 -0.943 0.000 1.137 16 R CA 3.584 59.285 56.100 -0.665 0.000 0.944 16 R CB -0.176 29.587 30.300 -0.896 0.000 0.857 16 R HN 0.413 8.521 8.270 -0.269 0.000 0.435 17 A N -4.049 118.133 122.820 -1.063 0.000 2.024 17 A HA -0.260 3.845 4.320 -0.358 0.000 0.220 17 A C 1.560 178.964 177.584 -0.301 0.000 1.164 17 A CA 3.186 54.889 52.037 -0.556 0.000 0.643 17 A CB -0.644 18.170 19.000 -0.310 0.000 0.806 17 A HN -0.422 7.112 8.150 -1.027 0.000 0.451 18 K N -2.381 117.824 120.400 -0.325 0.000 2.167 18 K HA -0.132 3.946 4.320 -0.402 0.000 0.203 18 K C 2.081 178.589 176.600 -0.153 0.000 1.052 18 K CA 1.438 57.554 56.287 -0.285 0.000 0.956 18 K CB -0.839 31.514 32.500 -0.244 0.000 0.735 18 K HN -0.325 7.546 8.250 -0.348 0.170 0.451 19 A N 0.480 123.222 122.820 -0.131 0.000 1.933 19 A HA -0.182 4.115 4.320 -0.039 0.000 0.218 19 A C 2.028 179.598 177.584 -0.022 0.000 1.175 19 A CA 2.879 54.876 52.037 -0.067 0.000 0.628 19 A CB -1.009 17.943 19.000 -0.079 0.000 0.814 19 A HN -0.389 7.548 8.150 -0.192 0.098 0.444 20 L N -0.685 120.536 121.223 -0.003 0.000 1.988 20 L HA -0.378 4.011 4.340 0.081 0.000 0.207 20 L C 1.737 178.652 176.870 0.075 0.000 1.071 20 L CA 3.294 58.187 54.840 0.087 0.000 0.744 20 L CB 0.112 42.311 42.059 0.234 0.000 0.893 20 L HN -0.662 7.433 8.230 -0.064 0.097 0.433 21 L N -2.407 118.835 121.223 0.032 0.000 2.131 21 L HA -0.474 3.936 4.340 0.118 0.000 0.210 21 L C 2.262 179.220 176.870 0.146 0.000 1.092 21 L CA 3.467 58.351 54.840 0.073 0.000 0.759 21 L CB -0.505 41.517 42.059 -0.062 0.000 0.903 21 L HN 0.360 8.472 8.230 -0.021 0.106 0.435 22 S N -1.077 114.682 115.700 0.099 0.000 2.371 22 S HA -0.231 4.358 4.470 0.198 0.000 0.224 22 S C 2.649 177.303 174.600 0.089 0.000 1.029 22 S CA 3.159 61.435 58.200 0.127 0.000 0.978 22 S CB -0.418 62.835 63.200 0.088 0.000 0.833 22 S HN 0.276 8.479 8.310 0.021 0.119 0.466 23 S N 2.890 118.630 115.700 0.067 0.000 2.374 23 S HA -0.244 4.257 4.470 0.052 0.000 0.227 23 S C 1.571 176.214 174.600 0.072 0.000 1.037 23 S CA 3.114 61.352 58.200 0.062 0.000 1.024 23 S CB 0.046 63.281 63.200 0.060 0.000 0.861 23 S HN -0.080 8.089 8.310 0.053 0.172 0.456 24 K N -2.104 118.348 120.400 0.087 0.000 2.487 24 K HA 0.034 4.397 4.320 0.071 0.000 0.192 24 K C -0.311 176.339 176.600 0.083 0.000 1.027 24 K CA -1.106 55.232 56.287 0.084 0.000 1.054 24 K CB -0.127 32.429 32.500 0.094 0.000 0.824 24 K HN -0.178 8.126 8.250 0.095 0.004 0.510 25 G N 0.519 109.375 108.800 0.093 0.000 2.305 25 G HA2 -0.355 3.659 3.960 0.090 0.000 0.287 25 G HA3 -0.355 3.640 3.960 0.058 0.000 0.287 25 G C 0.064 175.016 174.900 0.087 0.000 1.036 25 G CA 0.972 46.121 45.100 0.083 0.000 0.887 25 G HN -0.491 7.639 8.290 0.097 0.218 0.505 26 V N -1.561 118.444 119.914 0.152 0.000 2.732 26 V HA 0.073 4.246 4.120 0.088 0.000 0.297 26 V C 0.543 176.684 176.094 0.078 0.000 1.060 26 V CA -0.375 62.015 62.300 0.150 0.000 1.038 26 V CB 1.439 33.393 31.823 0.218 0.000 1.003 26 V HN 0.025 8.228 8.190 0.199 0.106 0.481 27 S N 5.826 121.515 115.700 -0.018 0.000 3.513 27 S HA 0.112 4.393 4.470 -0.315 0.000 0.209 27 S C -0.333 174.153 174.600 -0.190 0.000 1.446 27 S CA -1.354 56.743 58.200 -0.171 0.000 1.150 27 S CB -1.457 61.686 63.200 -0.095 0.000 1.266 27 S HN 0.084 8.411 8.310 0.028 0.000 0.502 28 F N 0.224 120.180 119.950 0.010 0.000 2.435 28 F HA 0.232 4.923 4.527 0.015 -0.155 0.316 28 F C 0.102 175.899 175.800 -0.006 0.000 1.220 28 F CA -1.206 56.799 58.000 0.008 0.000 1.241 28 F CB 0.666 39.672 39.000 0.010 0.000 1.234 28 F HN -0.681 7.193 8.300 -0.613 0.058 0.569 29 Q N 1.017 120.909 119.800 0.153 0.000 2.347 29 Q HA 0.193 4.523 4.340 -0.015 0.000 0.265 29 Q C -1.639 174.464 176.000 0.170 0.000 1.024 29 Q CA -1.469 54.378 55.803 0.074 0.000 0.731 29 Q CB 2.179 30.917 28.738 0.001 0.000 1.245 29 Q HN -0.015 8.408 8.270 0.256 0.000 0.472 30 E N 6.761 127.108 120.200 0.246 0.000 2.313 30 E HA 0.355 4.954 4.350 0.106 -0.186 0.276 30 E C -0.700 175.886 176.600 -0.025 0.000 1.031 30 E CA -0.108 56.381 56.400 0.149 0.000 0.857 30 E CB 1.076 30.908 29.700 0.219 0.000 1.040 30 E HN 0.315 8.834 8.360 0.265 0.000 0.408 31 L N 6.500 127.632 121.223 -0.153 0.000 2.387 31 L HA 0.490 4.739 4.340 -0.153 0.000 0.259 31 L C -2.108 174.715 176.870 -0.078 0.000 1.050 31 L CA -4.133 50.565 54.840 -0.237 0.000 0.922 31 L CB -1.020 40.596 42.059 -0.739 0.000 1.280 31 L HN 0.668 8.801 8.230 -0.162 0.000 0.449 32 P HA -0.013 4.579 4.420 0.032 -0.153 0.265 32 P C -0.726 176.615 177.300 0.069 0.000 1.222 32 P CA -0.037 63.083 63.100 0.033 0.000 0.767 32 P CB -0.655 31.065 31.700 0.033 0.000 0.801 33 I N -1.282 119.353 120.570 0.108 0.000 3.891 33 I HA 0.243 4.555 4.170 0.110 -0.076 0.331 33 I C 0.319 176.479 176.117 0.072 0.000 1.406 33 I CA -1.001 60.370 61.300 0.117 0.000 1.139 33 I CB 0.025 38.127 38.000 0.170 0.000 1.056 33 I HN 0.611 8.886 8.210 0.108 0.000 0.399 34 D N 2.651 123.086 120.400 0.057 0.000 2.092 34 D HA -0.192 4.474 4.640 0.044 0.000 0.203 34 D C 1.874 178.198 176.300 0.041 0.000 0.978 34 D CA 1.513 55.541 54.000 0.046 0.000 0.861 34 D CB -0.581 40.247 40.800 0.047 0.000 1.005 34 D HN -0.023 8.291 8.370 0.057 0.091 0.450 35 G N -1.417 107.406 108.800 0.039 0.000 3.374 35 G HA2 -0.111 3.866 3.960 0.029 0.000 0.252 35 G HA3 -0.111 3.866 3.960 0.030 0.000 0.252 35 G C -1.357 173.563 174.900 0.033 0.000 1.326 35 G CA -0.560 44.559 45.100 0.032 0.000 1.133 35 G HN 0.294 8.608 8.290 0.040 0.000 0.528 36 N N -1.349 117.376 118.700 0.041 0.000 2.446 36 N HA -0.008 4.754 4.740 0.035 0.000 0.272 36 N C -2.043 173.496 175.510 0.048 0.000 1.127 36 N CA 0.443 53.520 53.050 0.045 0.000 0.896 36 N CB 2.518 41.038 38.487 0.056 0.000 1.658 36 N HN -0.690 7.613 8.380 0.044 0.103 0.483 37 A N 2.030 124.873 122.820 0.038 0.000 2.340 37 A HA 0.328 4.669 4.320 0.036 0.000 0.213 37 A C 0.667 178.268 177.584 0.028 0.000 1.299 37 A CA 0.802 52.858 52.037 0.031 0.000 0.994 37 A CB 0.778 19.790 19.000 0.020 0.000 1.132 37 A HN 0.423 8.592 8.150 0.032 0.000 0.519 38 A N 0.650 123.488 122.820 0.031 0.000 1.824 38 A HA -0.197 4.132 4.320 0.016 0.000 0.215 38 A C 1.576 179.184 177.584 0.040 0.000 1.209 38 A CA 2.836 54.889 52.037 0.027 0.000 0.614 38 A CB -0.459 18.555 19.000 0.023 0.000 0.852 38 A HN 0.196 8.365 8.150 0.031 0.000 0.447 39 K N -1.574 118.868 120.400 0.071 0.000 2.211 39 K HA -0.330 4.049 4.320 0.098 0.000 0.204 39 K C 2.302 179.020 176.600 0.197 0.000 1.047 39 K CA 2.919 59.285 56.287 0.132 0.000 0.935 39 K CB -0.412 32.168 32.500 0.133 0.000 0.728 39 K HN 0.024 8.311 8.250 0.062 0.000 0.452 40 R N -0.976 119.608 120.500 0.139 0.000 2.082 40 R HA -0.295 4.046 4.340 0.001 0.000 0.234 40 R C 1.967 178.219 176.300 -0.080 0.000 1.136 40 R CA 3.002 59.120 56.100 0.029 0.000 0.935 40 R CB -0.438 29.885 30.300 0.038 0.000 0.842 40 R HN -0.191 8.400 8.270 0.126 -0.246 0.430 41 E N -2.369 117.809 120.200 -0.035 0.000 2.418 41 E HA -0.191 4.117 4.350 -0.069 0.000 0.197 41 E C 2.344 178.907 176.600 -0.061 0.000 1.026 41 E CA 2.276 58.646 56.400 -0.051 0.000 0.862 41 E CB -0.316 29.369 29.700 -0.025 0.000 0.799 41 E HN -0.160 8.119 8.360 -0.002 0.080 0.518 42 E N 1.299 121.472 120.200 -0.046 0.000 2.106 42 E HA -0.274 4.047 4.350 -0.048 0.000 0.192 42 E C 1.709 178.235 176.600 -0.123 0.000 0.984 42 E CA 2.783 59.153 56.400 -0.050 0.000 0.806 42 E CB -0.264 29.438 29.700 0.003 0.000 0.750 42 E HN -0.138 8.090 8.360 -0.013 0.124 0.458 43 M N 0.167 119.627 119.600 -0.233 0.000 2.108 43 M HA -0.399 3.814 4.480 -0.446 0.000 0.261 43 M C 1.701 177.867 176.300 -0.223 0.000 1.066 43 M CA 4.310 59.351 55.300 -0.432 0.000 1.107 43 M CB -0.031 31.970 32.600 -0.997 0.000 1.356 43 M HN -0.492 7.584 8.290 -0.208 0.089 0.406 44 I N -2.824 117.644 120.570 -0.170 0.000 2.361 44 I HA -0.403 3.907 4.170 -0.091 -0.195 0.251 44 I C 2.413 178.484 176.117 -0.076 0.000 1.133 44 I CA 3.317 64.557 61.300 -0.100 0.000 1.413 44 I CB -0.500 37.454 38.000 -0.076 0.000 1.073 44 I HN -0.585 7.431 8.210 -0.182 0.084 0.424 45 K N -0.964 119.389 120.400 -0.078 0.000 2.167 45 K HA -0.209 4.084 4.320 -0.045 0.000 0.203 45 K C 1.683 178.246 176.600 -0.063 0.000 1.052 45 K CA 2.533 58.784 56.287 -0.059 0.000 0.956 45 K CB -0.358 32.112 32.500 -0.050 0.000 0.735 45 K HN -0.695 7.382 8.250 -0.092 0.117 0.451 46 R N -2.615 117.825 120.500 -0.100 0.000 2.066 46 R HA -0.184 4.110 4.340 -0.076 0.000 0.232 46 R C 1.540 177.851 176.300 0.019 0.000 1.131 46 R CA 2.570 58.613 56.100 -0.096 0.000 0.955 46 R CB 0.408 30.483 30.300 -0.376 0.000 0.851 46 R HN -0.223 7.849 8.270 -0.136 0.117 0.432 47 S N -6.436 109.255 115.700 -0.015 0.000 2.589 47 S HA 0.128 4.504 4.470 -0.157 0.000 0.235 47 S C 0.609 175.133 174.600 -0.127 0.000 1.051 47 S CA -0.063 58.034 58.200 -0.172 0.000 0.978 47 S CB 2.892 65.740 63.200 -0.586 0.000 0.929 47 S HN -0.234 8.063 8.310 -0.021 0.000 0.523 48 G N 2.758 111.515 108.800 -0.072 0.000 2.267 48 G HA2 -0.378 3.641 3.960 -0.038 0.000 0.257 48 G HA3 -0.378 3.561 3.960 -0.035 0.000 0.257 48 G C -0.292 174.585 174.900 -0.038 0.000 0.998 48 G CA 0.407 45.479 45.100 -0.045 0.000 0.620 48 G HN 0.010 8.164 8.290 -0.064 0.097 0.529 49 R N 1.136 121.608 120.500 -0.046 0.000 2.410 49 R HA 0.177 4.519 4.340 0.003 0.000 0.288 49 R C 0.853 177.141 176.300 -0.019 0.000 1.051 49 R CA -0.487 55.608 56.100 -0.009 0.000 1.021 49 R CB 0.841 31.162 30.300 0.036 0.000 1.032 49 R HN -0.590 7.549 8.270 -0.086 0.079 0.481 50 T N 0.166 114.716 114.554 -0.007 0.000 3.031 50 T HA -0.042 4.284 4.350 -0.041 0.000 0.254 50 T C 0.070 174.765 174.700 -0.008 0.000 1.060 50 T CA 1.400 63.489 62.100 -0.018 0.000 1.135 50 T CB 0.171 69.033 68.868 -0.010 0.000 0.896 50 T HN 0.285 8.528 8.240 0.006 0.000 0.472 51 T N 0.437 115.005 114.554 0.024 0.000 2.849 51 T HA 0.002 4.376 4.350 0.039 0.000 0.284 51 T C -0.494 174.249 174.700 0.071 0.000 1.004 51 T CA -0.648 61.483 62.100 0.051 0.000 1.021 51 T CB 1.049 69.960 68.868 0.072 0.000 1.013 51 T HN -0.629 7.630 8.240 0.032 0.000 0.527 52 V N -4.087 115.884 119.914 0.095 0.000 2.994 52 V HA 0.315 4.511 4.120 0.127 0.000 0.318 52 V C -0.745 175.445 176.094 0.161 0.000 1.085 52 V CA -4.426 57.945 62.300 0.118 0.000 0.998 52 V CB 0.186 32.070 31.823 0.103 0.000 1.063 52 V HN -0.150 8.092 8.190 0.087 0.000 0.447 53 P HA 0.100 4.734 4.420 0.106 -0.150 0.274 53 P C -1.487 175.874 177.300 0.101 0.000 1.256 53 P CA -0.398 62.732 63.100 0.049 0.000 0.795 53 P CB 1.535 33.182 31.700 -0.088 0.000 1.038 54 Q N -3.256 116.651 119.800 0.179 0.000 2.315 54 Q HA 0.822 5.426 4.340 0.035 -0.243 0.273 54 Q C -0.896 175.218 176.000 0.190 0.000 1.053 54 Q CA -0.905 54.993 55.803 0.158 0.000 0.817 54 Q CB 4.966 33.872 28.738 0.280 0.000 1.326 54 Q HN -0.322 8.097 8.270 0.249 0.000 0.423 55 I N 1.031 121.576 120.570 -0.042 0.000 2.525 55 I HA 0.626 5.093 4.170 0.214 -0.169 0.301 55 I C -1.316 174.688 176.117 -0.187 0.000 0.992 55 I CA -1.281 60.034 61.300 0.025 0.000 1.162 55 I CB 2.659 40.650 38.000 -0.015 0.000 1.332 55 I HN -0.129 7.950 8.210 -0.219 0.000 0.458 56 F N 3.067 123.116 119.950 0.164 0.000 2.565 56 F HA 0.757 5.545 4.527 0.162 -0.164 0.313 56 F C -1.007 174.854 175.800 0.101 0.000 1.091 56 F CA -1.678 56.416 58.000 0.157 0.000 0.915 56 F CB 4.489 43.601 39.000 0.187 0.000 1.208 56 F HN 0.592 9.123 8.300 0.386 0.000 0.453 57 I N 0.868 121.573 120.570 0.226 0.000 2.497 57 I HA 0.450 4.904 4.170 0.147 -0.195 0.284 57 I C -0.595 175.604 176.117 0.137 0.000 1.060 57 I CA -0.566 60.821 61.300 0.145 0.000 1.071 57 I CB 2.510 40.560 38.000 0.085 0.000 1.216 57 I HN 0.997 9.237 8.210 0.228 0.106 0.442 58 D N 8.493 128.964 120.400 0.120 0.000 2.689 58 D HA -0.407 4.279 4.640 0.077 0.000 0.237 58 D C 0.132 176.500 176.300 0.114 0.000 1.148 58 D CA 1.471 55.526 54.000 0.093 0.000 0.656 58 D CB -1.878 38.962 40.800 0.067 0.000 1.050 58 D HN 0.882 9.207 8.370 0.114 0.114 0.426 59 A N -5.803 117.112 122.820 0.158 0.000 3.721 59 A HA -0.595 3.847 4.320 0.203 0.000 0.270 59 A C -0.435 177.316 177.584 0.280 0.000 1.036 59 A CA 1.631 53.781 52.037 0.189 0.000 1.102 59 A CB -0.770 18.289 19.000 0.099 0.000 1.100 59 A HN 0.501 8.740 8.150 0.169 0.013 0.887 60 Q N -0.738 119.200 119.800 0.230 0.000 2.304 60 Q HA -0.044 4.423 4.340 0.213 0.000 0.260 60 Q C -0.471 175.680 176.000 0.251 0.000 0.965 60 Q CA -0.857 55.072 55.803 0.210 0.000 0.898 60 Q CB 1.000 29.806 28.738 0.113 0.000 1.196 60 Q HN -0.555 7.630 8.270 0.184 0.194 0.402 61 H N 6.312 125.411 119.070 0.049 0.000 2.615 61 H HA -0.092 4.057 4.556 -0.873 -0.117 0.363 61 H C -0.891 174.281 175.328 -0.260 0.000 1.148 61 H CA 0.534 56.366 56.048 -0.359 0.000 1.401 61 H CB 1.119 30.708 29.762 -0.288 0.000 1.461 61 H HN 0.368 8.818 8.280 0.283 0.000 0.588 62 I N 2.413 122.534 120.570 -0.748 0.000 3.649 62 I HA 0.179 4.136 4.170 -0.356 0.000 0.234 62 I C 0.021 175.612 176.117 -0.877 0.000 1.053 62 I CA -0.827 60.123 61.300 -0.583 0.000 1.538 62 I CB 0.638 38.428 38.000 -0.350 0.000 1.445 62 I HN 0.438 8.081 8.210 -0.946 0.000 0.464 63 G N -3.562 104.647 108.800 -0.985 0.000 2.491 63 G HA2 -0.056 3.573 3.960 -0.552 0.000 0.183 63 G HA3 -0.056 3.878 3.960 -0.334 -0.174 0.183 63 G C -1.840 172.921 174.900 -0.232 0.000 1.221 63 G CA -0.735 44.040 45.100 -0.542 0.000 0.996 63 G HN -0.552 7.255 8.290 -0.805 0.000 0.474 64 G N -1.456 107.305 108.800 -0.065 0.000 2.508 64 G HA2 0.213 4.383 3.960 0.055 0.000 0.278 64 G HA3 0.213 4.272 3.960 0.166 0.000 0.278 64 G C -0.266 174.610 174.900 -0.040 0.000 1.389 64 G CA -0.914 44.209 45.100 0.039 0.000 1.050 64 G HN -0.227 8.388 8.290 -0.054 -0.357 0.522 65 Y N 1.481 121.620 120.300 -0.270 0.000 2.206 65 Y HA -0.200 4.196 4.550 -0.257 0.000 0.292 65 Y C 0.965 176.802 175.900 -0.105 0.000 1.123 65 Y CA 2.980 60.870 58.100 -0.350 0.000 1.142 65 Y CB 0.339 38.299 38.460 -0.833 0.000 1.006 65 Y HN 0.396 8.595 8.280 -0.135 0.000 0.518 66 D N -1.210 119.007 120.400 -0.306 0.000 2.144 66 D HA -0.347 3.996 4.640 -0.495 0.000 0.199 66 D C 2.045 178.248 176.300 -0.161 0.000 0.984 66 D CA 4.555 58.400 54.000 -0.258 0.000 0.834 66 D CB -0.530 40.282 40.800 0.020 0.000 0.955 66 D HN -0.428 8.000 8.370 0.096 0.000 0.465 67 D N -0.480 119.856 120.400 -0.106 0.000 2.092 67 D HA -0.286 4.301 4.640 -0.088 0.000 0.193 67 D C 2.222 178.443 176.300 -0.132 0.000 0.994 67 D CA 2.990 56.927 54.000 -0.105 0.000 0.828 67 D CB -0.358 40.379 40.800 -0.105 0.000 0.963 67 D HN -0.022 8.316 8.370 -0.051 0.001 0.450 68 L N 0.046 121.183 121.223 -0.144 0.000 2.012 68 L HA -0.366 3.915 4.340 -0.099 0.000 0.210 68 L C 1.428 178.250 176.870 -0.080 0.000 1.073 68 L CA 3.117 57.895 54.840 -0.104 0.000 0.748 68 L CB -0.153 41.877 42.059 -0.048 0.000 0.891 68 L HN -0.474 7.598 8.230 -0.151 0.068 0.431 69 Y N -0.410 119.695 120.300 -0.324 0.000 2.081 69 Y HA -0.621 3.817 4.550 -0.187 0.000 0.280 69 Y C 1.363 177.165 175.900 -0.163 0.000 1.163 69 Y CA 2.966 60.901 58.100 -0.274 0.000 1.135 69 Y CB -0.672 37.535 38.460 -0.423 0.000 0.970 69 Y HN 0.372 8.485 8.280 -0.277 0.000 0.498 70 A N -1.689 120.977 122.820 -0.256 0.000 1.902 70 A HA -0.377 3.692 4.320 -0.420 0.000 0.217 70 A C 1.467 178.929 177.584 -0.204 0.000 1.181 70 A CA 3.320 55.188 52.037 -0.282 0.000 0.623 70 A CB -0.623 18.275 19.000 -0.171 0.000 0.818 70 A HN -0.126 7.940 8.150 -0.141 0.000 0.443 71 L N -1.943 119.194 121.223 -0.144 0.000 2.131 71 L HA -0.361 3.919 4.340 -0.101 0.000 0.210 71 L C 1.215 178.030 176.870 -0.092 0.000 1.092 71 L CA 2.866 57.642 54.840 -0.107 0.000 0.759 71 L CB -0.857 41.145 42.059 -0.096 0.000 0.903 71 L HN 0.256 8.237 8.230 -0.136 0.167 0.435 72 D N -0.027 120.318 120.400 -0.093 0.000 2.085 72 D HA -0.248 4.372 4.640 -0.034 0.000 0.199 72 D C 2.541 178.780 176.300 -0.101 0.000 0.981 72 D CA 3.601 57.565 54.000 -0.060 0.000 0.834 72 D CB 0.122 40.923 40.800 0.001 0.000 0.992 72 D HN 0.458 8.560 8.370 -0.102 0.207 0.457 73 A N -0.361 122.337 122.820 -0.204 0.000 2.067 73 A HA -0.151 4.081 4.320 -0.147 0.000 0.219 73 A C 1.739 179.227 177.584 -0.160 0.000 1.158 73 A CA 2.452 54.354 52.037 -0.225 0.000 0.661 73 A CB -0.372 18.356 19.000 -0.453 0.000 0.801 73 A HN 0.072 8.048 8.150 -0.289 0.000 0.452 74 R N -2.219 118.194 120.500 -0.145 0.000 2.236 74 R HA -0.046 4.236 4.340 -0.096 0.000 0.208 74 R C 0.782 177.040 176.300 -0.069 0.000 1.036 74 R CA -0.107 55.932 56.100 -0.100 0.000 1.001 74 R CB -0.006 30.237 30.300 -0.096 0.000 0.896 74 R HN -0.016 8.127 8.270 -0.167 0.027 0.464 75 G N -1.801 106.962 108.800 -0.062 0.000 2.204 75 G HA2 -0.286 3.699 3.960 -0.032 0.000 0.244 75 G HA3 -0.286 3.653 3.960 -0.034 0.000 0.244 75 G C 0.128 175.009 174.900 -0.033 0.000 1.062 75 G CA -0.153 44.923 45.100 -0.039 0.000 0.798 75 G HN -0.019 8.036 8.290 -0.075 0.190 0.496 76 G N -0.284 108.493 108.800 -0.039 0.000 2.510 76 G HA2 0.049 3.994 3.960 -0.024 0.000 0.212 76 G HA3 0.049 3.985 3.960 -0.039 0.000 0.212 76 G C -0.294 174.594 174.900 -0.020 0.000 1.151 76 G CA -0.241 44.840 45.100 -0.031 0.000 0.817 76 G HN 0.356 8.615 8.290 -0.052 0.000 0.534 77 L N 0.039 121.250 121.223 -0.020 0.000 2.023 77 L HA -0.145 4.195 4.340 0.001 0.000 0.205 77 L C 1.313 178.189 176.870 0.010 0.000 1.073 77 L CA 2.618 57.457 54.840 -0.001 0.000 0.745 77 L CB -0.237 41.825 42.059 0.005 0.000 0.900 77 L HN -0.322 7.796 8.230 -0.032 0.092 0.435 78 D N -0.851 119.552 120.400 0.006 0.000 2.106 78 D HA -0.237 4.416 4.640 0.021 0.000 0.191 78 D C 0.393 176.700 176.300 0.011 0.000 0.997 78 D CA 4.898 58.905 54.000 0.011 0.000 0.834 78 D CB -1.800 39.004 40.800 0.006 0.000 0.956 78 D HN 0.427 8.794 8.370 -0.004 0.000 0.448 79 P HA -0.038 4.386 4.420 0.006 0.000 0.233 79 P C 1.196 178.502 177.300 0.010 0.000 1.167 79 P CA 1.427 64.531 63.100 0.006 0.000 0.770 79 P CB -0.307 31.394 31.700 0.001 0.000 0.837 80 L N -1.003 120.229 121.223 0.014 0.000 2.554 80 L HA -0.041 4.310 4.340 0.018 0.000 0.226 80 L C 0.608 177.492 176.870 0.024 0.000 1.137 80 L CA 0.646 55.498 54.840 0.020 0.000 0.863 80 L CB -0.396 41.678 42.059 0.024 0.000 0.985 80 L HN -0.378 7.698 8.230 0.013 0.162 0.451 81 L N -3.765 117.472 121.223 0.023 0.000 2.291 81 L HA -0.183 4.173 4.340 0.027 0.000 0.214 81 L C 0.153 177.033 176.870 0.015 0.000 1.120 81 L CA 0.774 55.628 54.840 0.023 0.000 0.799 81 L CB -0.767 41.307 42.059 0.025 0.000 0.925 81 L HN -0.603 7.471 8.230 0.021 0.168 0.446 82 K N 0.000 120.408 120.400 0.013 0.000 2.780 82 K HA 0.000 4.325 4.320 0.008 0.000 0.191 82 K CA 0.000 56.293 56.287 0.010 0.000 0.838 82 K CB 0.000 32.505 32.500 0.008 0.000 1.064 82 K HN 0.000 8.099 8.250 0.014 0.160 0.543