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 2jmc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMGPREVTM KKGDILTLLN STNKDWWKVE VNDRQGFVPA AYVKKLDSGT DATA SEQUENCE GKELVLALYD YQESGDNAPS YSPPPPP 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.967 3.960 0.011 0.000 0.000 1 G C 0.000 174.908 174.900 0.014 0.000 0.000 1 G CA 0.000 45.107 45.100 0.011 0.000 0.000 2 A N 0.686 123.517 122.820 0.018 0.000 2.353 2 A HA 0.313 4.648 4.320 0.024 0.000 0.299 2 A C -0.863 176.737 177.584 0.028 0.000 1.089 2 A CA -0.108 51.943 52.037 0.025 0.000 0.736 2 A CB 2.001 21.017 19.000 0.028 0.000 1.195 2 A HN 0.092 8.253 8.150 0.017 0.000 0.447 3 M N 2.271 121.890 119.600 0.033 0.000 2.245 3 M HA -0.131 4.365 4.480 0.027 0.000 0.330 3 M C -0.165 176.157 176.300 0.037 0.000 1.098 3 M CA 0.699 56.019 55.300 0.033 0.000 1.172 3 M CB 1.144 33.766 32.600 0.038 0.000 1.467 3 M HN 0.278 8.589 8.290 0.035 0.000 0.454 4 G N -0.481 108.337 108.800 0.031 0.000 2.999 4 G HA2 -0.204 3.771 3.960 0.025 0.000 0.686 4 G HA3 -0.204 3.778 3.960 0.037 0.000 0.686 4 G C -1.663 173.254 174.900 0.029 0.000 1.551 4 G CA -0.748 44.370 45.100 0.031 0.000 1.126 4 G HN 0.036 8.342 8.290 0.026 0.000 0.603 5 P HA -0.138 4.294 4.420 0.021 0.000 0.221 5 P C -0.965 176.350 177.300 0.025 0.000 1.150 5 P CA 1.141 64.254 63.100 0.022 0.000 0.800 5 P CB 0.562 32.272 31.700 0.017 0.000 0.787 6 R N -0.841 119.676 120.500 0.029 0.000 2.246 6 R HA 0.252 4.609 4.340 0.029 0.000 0.332 6 R C -1.771 174.556 176.300 0.046 0.000 0.974 6 R CA -1.265 54.853 56.100 0.031 0.000 0.837 6 R CB 0.380 30.694 30.300 0.023 0.000 1.145 6 R HN -0.285 7.974 8.270 0.029 0.029 0.467 7 E N 4.786 125.017 120.200 0.052 0.000 2.176 7 E HA 0.242 4.701 4.350 0.087 -0.057 0.267 7 E C -2.258 174.392 176.600 0.084 0.000 0.893 7 E CA -1.732 54.712 56.400 0.074 0.000 0.761 7 E CB 1.948 31.689 29.700 0.069 0.000 1.133 7 E HN 0.284 8.670 8.360 0.044 0.000 0.409 8 V N 3.492 123.474 119.914 0.112 0.000 2.370 8 V HA 0.226 4.398 4.120 0.088 0.000 0.279 8 V C -1.605 174.601 176.094 0.186 0.000 1.029 8 V CA -1.707 60.663 62.300 0.117 0.000 0.870 8 V CB 1.101 32.977 31.823 0.087 0.000 0.984 8 V HN -0.363 7.906 8.190 0.131 0.000 0.451 9 T N 5.226 119.876 114.554 0.159 0.000 2.847 9 T HA 0.252 4.869 4.350 0.313 -0.079 0.291 9 T C -0.925 173.881 174.700 0.176 0.000 0.998 9 T CA -1.980 60.241 62.100 0.202 0.000 0.967 9 T CB 1.884 70.836 68.868 0.139 0.000 0.954 9 T HN 0.061 8.371 8.240 0.116 0.000 0.441 10 M N 5.240 124.978 119.600 0.230 0.000 2.185 10 M HA 0.073 4.629 4.480 0.126 0.000 0.357 10 M C -0.774 175.630 176.300 0.174 0.000 1.260 10 M CA 0.499 55.906 55.300 0.178 0.000 1.124 10 M CB 1.084 33.795 32.600 0.185 0.000 1.600 10 M HN 0.284 8.777 8.290 0.338 0.000 0.467 11 K N 3.211 123.683 120.400 0.119 0.000 2.206 11 K HA 0.225 4.617 4.320 0.119 0.000 0.264 11 K C -1.064 175.588 176.600 0.086 0.000 0.967 11 K CA -1.745 54.603 56.287 0.102 0.000 0.844 11 K CB 2.415 34.959 32.500 0.074 0.000 1.099 11 K HN 0.412 8.721 8.250 0.097 0.000 0.441 12 K N 7.215 127.669 120.400 0.091 0.000 2.405 12 K HA -0.503 4.105 4.320 0.064 -0.249 0.273 12 K C 0.830 177.456 176.600 0.044 0.000 1.116 12 K CA 1.682 58.010 56.287 0.070 0.000 1.155 12 K CB -0.717 31.830 32.500 0.078 0.000 0.858 12 K HN 0.644 8.957 8.250 0.105 0.000 0.477 13 G N 6.175 114.991 108.800 0.027 0.000 2.131 13 G HA2 -0.459 3.507 3.960 0.009 0.000 0.223 13 G HA3 -0.459 3.514 3.960 0.021 0.000 0.223 13 G C -1.293 173.620 174.900 0.021 0.000 0.990 13 G CA -0.249 44.863 45.100 0.019 0.000 0.671 13 G HN 0.716 9.017 8.290 0.018 0.000 0.521 14 D N -0.090 120.327 120.400 0.028 0.000 2.248 14 D HA 0.314 4.968 4.640 0.024 0.000 0.246 14 D C -1.305 175.010 176.300 0.025 0.000 1.027 14 D CA -1.541 52.477 54.000 0.029 0.000 0.853 14 D CB 3.093 43.918 40.800 0.041 0.000 1.243 14 D HN -0.110 8.279 8.370 0.031 0.000 0.462 15 I N 1.857 122.440 120.570 0.021 0.000 2.342 15 I HA -0.047 4.135 4.170 0.019 0.000 0.291 15 I C -0.463 175.665 176.117 0.018 0.000 1.010 15 I CA -0.023 61.287 61.300 0.018 0.000 1.308 15 I CB 0.512 38.519 38.000 0.012 0.000 1.400 15 I HN 0.246 8.467 8.210 0.019 0.000 0.488 16 L N 7.808 129.042 121.223 0.019 0.000 2.381 16 L HA 0.425 4.771 4.340 0.009 0.000 0.274 16 L C 0.157 177.027 176.870 -0.000 0.000 0.988 16 L CA -1.273 53.575 54.840 0.013 0.000 0.824 16 L CB 2.059 44.132 42.059 0.023 0.000 1.263 16 L HN 0.036 8.280 8.230 0.024 0.000 0.410 17 T N 5.114 119.659 114.554 -0.015 0.000 2.765 17 T HA -0.290 4.041 4.350 -0.031 0.000 0.275 17 T C 0.373 175.041 174.700 -0.054 0.000 1.007 17 T CA 2.201 64.280 62.100 -0.035 0.000 1.175 17 T CB -0.035 68.807 68.868 -0.043 0.000 0.993 17 T HN 0.386 8.618 8.240 -0.013 0.000 0.510 18 L N 8.748 129.929 121.223 -0.071 0.000 2.450 18 L HA -0.199 4.085 4.340 -0.093 0.000 0.256 18 L C -1.349 175.409 176.870 -0.186 0.000 1.374 18 L CA -0.170 54.593 54.840 -0.129 0.000 1.210 18 L CB -2.266 39.695 42.059 -0.164 0.000 1.394 18 L HN 0.388 8.479 8.230 -0.060 0.103 0.438 19 L N 2.576 123.702 121.223 -0.161 0.000 2.371 19 L HA -0.169 4.078 4.340 -0.156 0.000 0.234 19 L C -0.066 176.661 176.870 -0.239 0.000 1.230 19 L CA 0.669 55.400 54.840 -0.182 0.000 0.825 19 L CB 0.551 42.499 42.059 -0.185 0.000 1.157 19 L HN -0.081 8.030 8.230 -0.123 0.045 0.565 20 N N -1.145 117.427 118.700 -0.213 0.000 2.291 20 N HA -0.204 4.426 4.740 -0.184 0.000 0.281 20 N C 0.441 175.820 175.510 -0.217 0.000 1.388 20 N CA 1.577 54.514 53.050 -0.189 0.000 0.920 20 N CB 0.087 38.501 38.487 -0.121 0.000 1.276 20 N HN 0.314 8.577 8.380 -0.195 0.000 0.493 21 S N 3.085 118.561 115.700 -0.375 0.000 2.634 21 S HA 0.033 4.247 4.470 -0.427 0.000 0.221 21 S C 1.314 175.801 174.600 -0.187 0.000 0.952 21 S CA 0.166 57.984 58.200 -0.636 0.000 0.930 21 S CB 0.016 62.141 63.200 -1.792 0.000 0.780 21 S HN -0.039 8.039 8.310 -0.387 0.000 0.498 22 T N 3.071 117.604 114.554 -0.036 0.000 2.602 22 T HA -0.410 3.964 4.350 0.040 0.000 0.264 22 T C 0.693 175.506 174.700 0.189 0.000 1.085 22 T CA 2.782 64.926 62.100 0.073 0.000 1.164 22 T CB 0.012 68.931 68.868 0.085 0.000 0.860 22 T HN -0.352 7.750 8.240 -0.071 0.095 0.442 23 N N 0.494 119.362 118.700 0.279 0.000 2.395 23 N HA -0.116 4.762 4.740 0.230 0.000 0.246 23 N C 0.448 176.212 175.510 0.423 0.000 1.246 23 N CA 1.273 54.521 53.050 0.330 0.000 0.879 23 N CB 0.850 39.578 38.487 0.402 0.000 1.098 23 N HN 0.268 8.834 8.380 0.300 -0.006 0.444 24 K N 1.510 122.087 120.400 0.296 0.000 2.202 24 K HA -0.060 4.434 4.320 0.290 0.000 0.201 24 K C -0.099 176.568 176.600 0.111 0.000 1.051 24 K CA 1.963 58.381 56.287 0.218 0.000 0.977 24 K CB 0.129 32.714 32.500 0.141 0.000 0.792 24 K HN 0.279 8.672 8.250 0.238 0.000 0.469 25 D N -1.642 118.869 120.400 0.185 0.000 2.339 25 D HA 0.009 4.616 4.640 -0.056 0.000 0.217 25 D C -1.787 174.486 176.300 -0.045 0.000 1.050 25 D CA 0.858 54.914 54.000 0.093 0.000 0.856 25 D CB 0.146 41.089 40.800 0.239 0.000 0.922 25 D HN -0.059 8.466 8.370 0.258 0.000 0.518 26 W N -3.482 117.896 121.300 0.131 0.000 3.326 26 W HA 0.273 5.127 4.660 0.118 -0.123 0.333 26 W C -1.433 175.336 176.519 0.416 0.000 1.108 26 W CA -0.606 56.859 57.345 0.199 0.000 1.245 26 W CB 2.956 32.527 29.460 0.185 0.000 1.331 26 W HN -0.808 7.560 8.180 0.431 0.071 0.464 27 W N 4.372 125.791 121.300 0.197 0.000 2.294 27 W HA 0.252 4.996 4.660 0.139 0.000 0.314 27 W C -0.200 176.347 176.519 0.046 0.000 1.044 27 W CA -2.743 54.667 57.345 0.107 0.000 1.284 27 W CB 1.609 31.081 29.460 0.020 0.000 1.231 27 W HN 1.055 9.376 8.180 0.363 0.077 0.419 28 K N 6.125 126.574 120.400 0.082 0.000 2.451 28 K HA -0.062 4.267 4.320 -0.237 -0.152 0.280 28 K C -0.627 175.893 176.600 -0.133 0.000 1.020 28 K CA 0.881 57.038 56.287 -0.216 0.000 1.008 28 K CB 0.594 32.765 32.500 -0.547 0.000 0.917 28 K HN -0.126 8.175 8.250 0.085 0.000 0.478 29 V N -1.011 118.835 119.914 -0.114 0.000 2.808 29 V HA 0.604 4.945 4.120 -0.080 -0.268 0.308 29 V C -1.988 174.068 176.094 -0.064 0.000 1.099 29 V CA -2.712 59.549 62.300 -0.065 0.000 0.920 29 V CB 3.832 35.653 31.823 -0.003 0.000 1.014 29 V HN 0.225 8.333 8.190 -0.136 0.000 0.425 30 E N 4.828 124.995 120.200 -0.054 0.000 2.280 30 E HA 0.101 4.426 4.350 -0.042 0.000 0.264 30 E C -1.938 174.657 176.600 -0.010 0.000 1.064 30 E CA -1.160 55.217 56.400 -0.038 0.000 0.900 30 E CB 2.565 32.238 29.700 -0.045 0.000 1.123 30 E HN -0.223 8.103 8.360 -0.057 0.000 0.418 31 V N 3.030 122.944 119.914 0.001 0.000 2.538 31 V HA 0.274 4.404 4.120 0.016 0.000 0.265 31 V C -0.670 175.432 176.094 0.013 0.000 0.977 31 V CA -1.547 60.763 62.300 0.016 0.000 0.852 31 V CB 0.971 32.815 31.823 0.035 0.000 1.058 31 V HN 0.423 8.505 8.190 -0.003 0.106 0.462 32 N N 3.722 122.427 118.700 0.007 0.000 3.540 32 N HA -0.409 4.333 4.740 0.003 0.000 0.224 32 N C -0.617 174.894 175.510 0.002 0.000 0.162 32 N CA 3.151 56.205 53.050 0.006 0.000 3.550 32 N CB -0.998 37.496 38.487 0.011 0.000 1.144 32 N HN 0.409 8.792 8.380 0.004 0.000 0.272 33 D N -0.395 120.009 120.400 0.006 0.000 2.516 33 D HA 0.257 4.895 4.640 -0.002 0.000 0.241 33 D C -2.258 174.045 176.300 0.005 0.000 1.246 33 D CA 0.138 54.140 54.000 0.003 0.000 0.808 33 D CB 2.169 42.973 40.800 0.005 0.000 1.147 33 D HN 0.325 8.660 8.370 0.011 0.041 0.527 34 R N -1.011 119.495 120.500 0.010 0.000 2.480 34 R HA 0.458 4.805 4.340 0.012 0.000 0.306 34 R C -1.516 174.790 176.300 0.009 0.000 0.958 34 R CA -1.484 54.625 56.100 0.015 0.000 0.861 34 R CB 1.422 31.741 30.300 0.031 0.000 1.171 34 R HN -0.001 8.149 8.270 0.012 0.128 0.445 35 Q N 1.978 121.775 119.800 -0.005 0.000 2.416 35 Q HA 0.607 5.062 4.340 -0.026 -0.130 0.279 35 Q C -0.915 175.068 176.000 -0.029 0.000 1.101 35 Q CA -1.997 53.787 55.803 -0.032 0.000 0.830 35 Q CB 4.172 32.868 28.738 -0.070 0.000 1.402 35 Q HN 0.316 8.585 8.270 -0.002 0.000 0.445 36 G N -2.939 105.817 108.800 -0.072 0.000 2.356 36 G HA2 0.277 4.198 3.960 -0.064 0.000 0.294 36 G HA3 0.277 4.276 3.960 0.065 0.000 0.294 36 G C -2.925 171.915 174.900 -0.100 0.000 1.423 36 G CA 0.501 45.576 45.100 -0.042 0.000 0.806 36 G HN -0.253 7.973 8.290 -0.106 0.000 0.527 37 F N 1.233 121.214 119.950 0.051 0.000 2.427 37 F HA 0.077 4.676 4.527 0.120 0.000 0.352 37 F C -0.081 175.846 175.800 0.212 0.000 1.100 37 F CA 1.140 59.203 58.000 0.105 0.000 1.191 37 F CB 1.122 40.116 39.000 -0.011 0.000 1.128 37 F HN -0.077 8.409 8.300 0.311 0.000 0.533 38 V N -1.629 118.513 119.914 0.380 0.000 3.078 38 V HA 0.548 4.553 4.120 -0.192 0.000 0.311 38 V C -2.669 173.352 176.094 -0.122 0.000 1.138 38 V CA -4.832 57.430 62.300 -0.064 0.000 1.007 38 V CB 2.642 34.194 31.823 -0.452 0.000 1.045 38 V HN -0.337 8.074 8.190 0.367 0.000 0.432 39 P HA 0.216 4.051 4.420 -1.283 -0.185 0.270 39 P C 0.536 177.598 177.300 -0.397 0.000 1.242 39 P CA -0.296 62.225 63.100 -0.964 0.000 0.768 39 P CB 0.189 31.252 31.700 -1.061 0.000 0.820 40 A N 6.593 129.206 122.820 -0.344 0.000 2.139 40 A HA -0.368 3.802 4.320 -0.250 0.000 0.221 40 A C 1.309 178.721 177.584 -0.287 0.000 1.159 40 A CA 2.687 54.497 52.037 -0.380 0.000 0.662 40 A CB -0.861 17.656 19.000 -0.805 0.000 0.796 40 A HN 0.675 8.596 8.150 -0.382 0.000 0.463 41 A N -3.037 119.690 122.820 -0.155 0.000 2.067 41 A HA -0.214 4.051 4.320 -0.093 0.000 0.219 41 A C 0.775 178.390 177.584 0.052 0.000 1.158 41 A CA 2.268 54.309 52.037 0.008 0.000 0.661 41 A CB -0.478 18.605 19.000 0.138 0.000 0.801 41 A HN 0.052 8.011 8.150 -0.212 0.064 0.452 42 Y N -5.577 114.604 120.300 -0.198 0.000 2.482 42 Y HA 0.136 4.361 4.550 -0.541 0.000 0.270 42 Y C -1.030 174.643 175.900 -0.378 0.000 1.152 42 Y CA -0.491 57.450 58.100 -0.265 0.000 1.292 42 Y CB 0.418 38.897 38.460 0.031 0.000 1.070 42 Y HN 0.078 8.332 8.280 0.231 0.165 0.528 43 V N -8.881 110.944 119.914 -0.148 0.000 3.155 43 V HA 1.000 5.212 4.120 -0.130 -0.170 0.313 43 V C -1.622 174.374 176.094 -0.164 0.000 1.162 43 V CA -3.283 58.947 62.300 -0.117 0.000 1.048 43 V CB 3.959 35.795 31.823 0.021 0.000 1.092 43 V HN -0.695 7.228 8.190 -0.132 0.188 0.447 44 K N -1.012 119.346 120.400 -0.070 0.000 2.579 44 K HA 0.205 4.449 4.320 -0.127 0.000 0.257 44 K C -1.993 174.641 176.600 0.057 0.000 0.950 44 K CA -0.742 55.507 56.287 -0.063 0.000 0.862 44 K CB 4.185 36.617 32.500 -0.113 0.000 1.317 44 K HN 0.159 8.402 8.250 -0.012 0.000 0.436 45 K N 5.065 125.559 120.400 0.157 0.000 2.524 45 K HA -0.155 4.442 4.320 0.187 -0.164 0.279 45 K C 0.011 176.657 176.600 0.077 0.000 0.993 45 K CA 1.548 57.941 56.287 0.176 0.000 1.030 45 K CB 0.196 32.840 32.500 0.241 0.000 0.891 45 K HN 0.217 8.562 8.250 0.158 0.000 0.488 46 L N 4.314 125.570 121.223 0.056 0.000 2.492 46 L HA 0.204 4.558 4.340 0.022 0.000 0.263 46 L C 0.090 176.976 176.870 0.026 0.000 1.062 46 L CA -1.284 53.574 54.840 0.030 0.000 0.817 46 L CB 1.391 43.462 42.059 0.020 0.000 1.441 46 L HN -0.101 8.167 8.230 0.063 0.000 0.493 47 D N -0.118 120.292 120.400 0.016 0.000 2.481 47 D HA 0.308 4.957 4.640 0.015 0.000 0.246 47 D C -0.553 175.752 176.300 0.008 0.000 1.109 47 D CA -0.084 53.923 54.000 0.013 0.000 0.845 47 D CB 1.661 42.468 40.800 0.011 0.000 1.160 47 D HN 0.078 8.456 8.370 0.013 0.000 0.534 48 S N 4.084 119.788 115.700 0.007 0.000 3.066 48 S HA 0.104 4.576 4.470 0.004 0.000 0.235 48 S C 0.444 175.045 174.600 0.002 0.000 0.995 48 S CA 0.199 58.401 58.200 0.004 0.000 0.835 48 S CB 1.254 64.455 63.200 0.002 0.000 0.814 48 S HN 0.578 8.893 8.310 0.007 0.000 0.594 49 G N 0.653 109.454 108.800 0.002 0.000 3.465 49 G HA2 -0.166 3.795 3.960 0.002 0.000 0.196 49 G HA3 -0.166 3.795 3.960 0.001 0.000 0.196 49 G C 0.578 175.477 174.900 -0.001 0.000 1.170 49 G CA -0.027 45.074 45.100 0.001 0.000 0.887 49 G HN 0.015 8.306 8.290 0.002 0.000 0.444 50 T N 0.623 115.176 114.554 -0.003 0.000 2.699 50 T HA -0.222 4.126 4.350 -0.004 0.000 0.268 50 T C 1.415 176.111 174.700 -0.006 0.000 1.036 50 T CA 1.228 63.325 62.100 -0.005 0.000 1.147 50 T CB 0.514 69.379 68.868 -0.006 0.000 0.862 50 T HN -0.033 8.205 8.240 -0.002 0.000 0.446 51 G N 1.345 110.141 108.800 -0.007 0.000 2.151 51 G HA2 -0.179 3.777 3.960 -0.008 0.000 0.140 51 G HA3 -0.179 3.775 3.960 -0.010 0.000 0.140 51 G C -0.737 174.154 174.900 -0.016 0.000 1.020 51 G CA -0.632 44.463 45.100 -0.010 0.000 0.688 51 G HN -0.177 8.105 8.290 -0.006 0.005 0.500 52 K N 0.340 120.731 120.400 -0.015 0.000 2.136 52 K HA 0.019 4.324 4.320 -0.026 0.000 0.237 52 K C -0.501 176.082 176.600 -0.029 0.000 1.048 52 K CA -0.257 56.017 56.287 -0.022 0.000 0.880 52 K CB 0.713 33.202 32.500 -0.017 0.000 1.105 52 K HN -0.419 7.824 8.250 -0.011 0.000 0.507 53 E N 0.537 120.713 120.200 -0.041 0.000 2.376 53 E HA 0.190 4.508 4.350 -0.054 0.000 0.236 53 E C -1.379 175.192 176.600 -0.049 0.000 0.962 53 E CA -0.744 55.621 56.400 -0.059 0.000 0.768 53 E CB -1.349 28.295 29.700 -0.093 0.000 1.236 53 E HN 0.396 8.732 8.360 -0.040 0.000 0.431 54 L N -0.660 120.550 121.223 -0.022 0.000 2.323 54 L HA 0.494 4.826 4.340 -0.013 0.000 0.265 54 L C -1.182 175.706 176.870 0.030 0.000 1.012 54 L CA -1.377 53.461 54.840 -0.003 0.000 0.820 54 L CB 3.109 45.169 42.059 0.002 0.000 1.334 54 L HN 0.072 8.294 8.230 -0.013 0.000 0.427 55 V N -5.581 114.360 119.914 0.046 0.000 2.610 55 V HA 0.370 4.659 4.120 0.094 -0.113 0.298 55 V C -1.689 174.436 176.094 0.051 0.000 1.067 55 V CA -1.255 61.097 62.300 0.087 0.000 0.894 55 V CB 2.482 34.413 31.823 0.180 0.000 1.015 55 V HN -0.245 7.963 8.190 0.029 0.000 0.432 56 L N 6.583 127.823 121.223 0.028 0.000 2.439 56 L HA 0.193 4.681 4.340 0.012 -0.141 0.269 56 L C -1.629 175.231 176.870 -0.017 0.000 1.179 56 L CA -1.208 53.634 54.840 0.004 0.000 0.828 56 L CB 1.732 43.785 42.059 -0.010 0.000 1.106 56 L HN -0.135 8.113 8.230 0.031 0.000 0.467 57 A N 4.305 127.119 122.820 -0.011 0.000 2.391 57 A HA 0.331 4.748 4.320 -0.032 -0.116 0.316 57 A C 0.497 178.034 177.584 -0.079 0.000 1.381 57 A CA -1.296 50.730 52.037 -0.018 0.000 0.998 57 A CB -0.030 18.999 19.000 0.049 0.000 1.147 57 A HN 0.157 8.310 8.150 0.004 0.000 0.545 58 L N 4.854 125.927 121.223 -0.251 0.000 2.093 58 L HA -0.185 4.040 4.340 -0.191 0.000 0.208 58 L C -0.111 176.622 176.870 -0.228 0.000 1.085 58 L CA 2.755 57.356 54.840 -0.397 0.000 0.755 58 L CB 0.232 41.783 42.059 -0.848 0.000 0.904 58 L HN 0.549 8.524 8.230 -0.294 0.079 0.435 59 Y N -4.492 115.770 120.300 -0.063 0.000 2.659 59 Y HA 0.147 4.638 4.550 -0.100 0.000 0.333 59 Y C -1.521 174.456 175.900 0.128 0.000 1.064 59 Y CA -3.576 54.456 58.100 -0.112 0.000 1.141 59 Y CB 2.093 40.198 38.460 -0.591 0.000 1.316 59 Y HN -0.405 7.545 8.280 -0.380 0.102 0.509 60 D N -1.475 119.129 120.400 0.341 0.000 2.210 60 D HA 0.120 5.169 4.640 0.292 -0.233 0.249 60 D C -1.757 174.849 176.300 0.510 0.000 1.078 60 D CA -0.820 53.380 54.000 0.333 0.000 0.875 60 D CB 1.364 42.279 40.800 0.192 0.000 1.175 60 D HN -0.173 8.350 8.370 0.256 0.000 0.440 61 Y N 2.017 122.472 120.300 0.258 0.000 2.638 61 Y HA 0.081 4.722 4.550 0.153 0.000 0.339 61 Y C -2.106 173.856 175.900 0.104 0.000 1.084 61 Y CA -1.013 57.178 58.100 0.151 0.000 1.068 61 Y CB 3.975 42.457 38.460 0.037 0.000 1.294 61 Y HN 0.108 8.510 8.280 0.381 0.107 0.480 62 Q N 2.331 121.915 119.800 -0.360 0.000 2.263 62 Q HA 0.096 4.530 4.340 0.157 0.000 0.262 62 Q C -2.272 173.721 176.000 -0.011 0.000 0.984 62 Q CA -0.832 54.932 55.803 -0.065 0.000 0.813 62 Q CB 2.881 31.556 28.738 -0.106 0.000 1.299 62 Q HN 0.219 7.482 8.270 -1.677 0.000 0.428 63 E N 5.329 125.710 120.200 0.302 0.000 2.187 63 E HA 0.311 4.872 4.350 0.351 0.000 0.268 63 E C -1.499 175.209 176.600 0.180 0.000 0.896 63 E CA -2.063 54.545 56.400 0.346 0.000 0.766 63 E CB 2.905 32.867 29.700 0.437 0.000 1.142 63 E HN 0.335 8.763 8.360 0.285 0.103 0.408 64 S N 5.278 121.063 115.700 0.142 0.000 2.528 64 S HA 0.077 4.597 4.470 0.084 0.000 0.303 64 S C -0.789 173.863 174.600 0.087 0.000 1.123 64 S CA -0.225 58.031 58.200 0.093 0.000 1.138 64 S CB -0.178 63.062 63.200 0.066 0.000 0.984 64 S HN 0.346 8.753 8.310 0.160 0.000 0.474 65 G N 5.998 114.845 108.800 0.079 0.000 3.450 65 G HA2 -0.426 3.685 3.960 0.055 0.000 0.668 65 G HA3 -0.426 3.567 3.960 0.054 0.000 0.668 65 G C -1.346 173.603 174.900 0.081 0.000 0.941 65 G CA -0.256 44.884 45.100 0.065 0.000 0.766 65 G HN -0.128 8.209 8.290 0.080 0.000 0.451 66 D N 4.791 125.238 120.400 0.077 0.000 2.899 66 D HA -0.382 4.333 4.640 0.126 0.000 0.254 66 D C -0.779 175.598 176.300 0.129 0.000 1.320 66 D CA 1.273 55.337 54.000 0.106 0.000 0.929 66 D CB 0.273 41.115 40.800 0.069 0.000 1.148 66 D HN 0.081 8.486 8.370 0.059 0.000 0.571 67 N N 5.281 124.077 118.700 0.160 0.000 2.269 67 N HA 0.148 4.890 4.740 0.003 0.000 0.304 67 N C -1.389 174.066 175.510 -0.091 0.000 1.072 67 N CA -0.971 52.096 53.050 0.028 0.000 0.802 67 N CB 3.923 42.395 38.487 -0.026 0.000 1.348 67 N HN -0.536 7.970 8.380 0.209 0.000 0.484 68 A N 0.786 123.395 122.820 -0.351 0.000 2.388 68 A HA 0.192 3.621 4.320 -1.484 0.000 0.257 68 A C -1.269 175.752 177.584 -0.937 0.000 1.095 68 A CA -2.015 49.530 52.037 -0.820 0.000 0.791 68 A CB -0.227 18.420 19.000 -0.589 0.000 1.029 68 A HN 0.357 8.357 8.150 -0.250 0.000 0.489 69 P HA 0.017 3.340 4.420 -1.827 0.000 0.259 69 P C -1.417 175.313 177.300 -0.950 0.000 1.635 69 P CA -0.263 61.995 63.100 -1.404 0.000 1.199 69 P CB -1.061 29.757 31.700 -1.471 0.000 1.850 70 S N 2.338 117.466 115.700 -0.953 0.000 2.558 70 S HA 0.019 4.252 4.470 -0.396 0.000 0.217 70 S C -0.974 173.420 174.600 -0.343 0.000 0.975 70 S CA 1.444 59.317 58.200 -0.545 0.000 0.912 70 S CB 0.602 63.543 63.200 -0.431 0.000 0.776 70 S HN 0.147 7.694 8.310 -1.226 0.027 0.526 71 Y N -2.600 117.594 120.300 -0.177 0.000 2.665 71 Y HA 0.408 4.965 4.550 0.011 0.000 0.336 71 Y C -1.405 174.609 175.900 0.191 0.000 1.085 71 Y CA -4.573 53.526 58.100 -0.002 0.000 1.096 71 Y CB 0.496 38.968 38.460 0.021 0.000 1.301 71 Y HN -1.045 6.495 8.280 -1.124 0.066 0.493 72 S N 0.853 116.872 115.700 0.533 0.000 2.593 72 S HA 0.122 4.925 4.470 0.555 0.000 0.269 72 S C -1.413 173.587 174.600 0.667 0.000 1.334 72 S CA -0.905 57.602 58.200 0.512 0.000 1.015 72 S CB 0.148 63.502 63.200 0.257 0.000 0.912 72 S HN 0.115 8.662 8.310 0.395 0.000 0.541 73 P HA 0.213 4.520 4.420 -0.187 0.000 0.271 73 P C -2.257 175.062 177.300 0.033 0.000 1.218 73 P CA -1.524 61.525 63.100 -0.085 0.000 0.780 73 P CB -0.551 30.835 31.700 -0.525 0.000 0.901 74 P HA 0.213 4.673 4.420 0.067 0.000 0.272 74 P C -2.096 175.318 177.300 0.190 0.000 1.223 74 P CA -1.592 61.556 63.100 0.080 0.000 0.784 74 P CB -0.790 30.941 31.700 0.051 0.000 0.923 75 P HA 0.292 4.760 4.420 0.080 0.000 0.271 75 P C -2.234 175.117 177.300 0.085 0.000 1.226 75 P CA -1.551 61.606 63.100 0.096 0.000 0.765 75 P CB -0.027 31.690 31.700 0.027 0.000 0.835 76 P HA 0.231 4.177 4.420 -0.791 0.000 0.273 76 P C -1.433 175.556 177.300 -0.517 0.000 1.250 76 P CA -1.231 61.522 63.100 -0.578 0.000 0.793 76 P CB -0.612 30.584 31.700 -0.840 0.000 1.011 77 P HA 0.000 4.261 4.420 -0.265 0.000 0.000 77 P CA 0.000 62.848 63.100 -0.420 0.000 0.000 77 P CB 0.000 31.468 31.700 -0.387 0.000 0.000