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 1x69_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTYD EYENDLGITA VALYDYQAAG DDEISFDPDD IITNIEMIDD DATA SEQUENCE GWWRGVCKGR YGLFPANYVE LRQSGPSSG 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 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 0.456 116.153 115.700 -0.006 0.000 2.651 2 S HA 0.881 5.347 4.470 -0.006 0.000 0.279 2 S C -0.669 173.927 174.600 -0.008 0.000 1.148 2 S CA -0.574 57.622 58.200 -0.007 0.000 0.837 2 S CB 2.398 65.594 63.200 -0.008 0.000 1.138 2 S HN 0.698 9.004 8.310 -0.006 0.000 0.478 3 S N -1.067 114.628 115.700 -0.008 0.000 2.643 3 S HA 0.683 5.147 4.470 -0.010 0.000 0.266 3 S C -1.713 172.882 174.600 -0.009 0.000 1.130 3 S CA -0.604 57.591 58.200 -0.009 0.000 0.817 3 S CB 0.640 63.836 63.200 -0.007 0.000 1.107 3 S HN 0.566 8.872 8.310 -0.008 0.000 0.471 4 G N 0.939 109.733 108.800 -0.010 0.000 2.704 4 G HA2 0.014 3.969 3.960 -0.009 0.000 0.118 4 G HA3 0.014 3.967 3.960 -0.012 0.000 0.118 4 G C -1.594 173.300 174.900 -0.011 0.000 1.197 4 G CA 0.642 45.736 45.100 -0.010 0.000 1.152 4 G HN -0.043 8.241 8.290 -0.010 0.000 0.571 5 S N 0.987 116.679 115.700 -0.013 0.000 2.596 5 S HA 0.300 4.764 4.470 -0.009 0.000 0.248 5 S C 0.388 174.977 174.600 -0.019 0.000 1.162 5 S CA -0.356 57.836 58.200 -0.013 0.000 1.185 5 S CB 0.342 63.534 63.200 -0.014 0.000 0.833 5 S HN -0.134 8.168 8.310 -0.014 0.000 0.472 6 S N 2.446 118.134 115.700 -0.020 0.000 2.401 6 S HA -0.278 4.165 4.470 -0.044 0.000 0.236 6 S C 0.573 175.157 174.600 -0.026 0.000 1.058 6 S CA 2.283 60.464 58.200 -0.031 0.000 1.151 6 S CB 0.325 63.509 63.200 -0.027 0.000 1.049 6 S HN -0.051 8.159 8.310 -0.017 0.090 0.432 7 G N -1.427 107.374 108.800 0.002 0.000 2.265 7 G HA2 -0.087 3.887 3.960 0.023 0.000 0.246 7 G HA3 -0.087 3.902 3.960 0.047 0.000 0.246 7 G C -0.270 174.670 174.900 0.067 0.000 1.299 7 G CA -0.373 44.747 45.100 0.034 0.000 1.117 7 G HN -0.158 8.133 8.290 0.002 0.000 0.485 8 T N 1.636 116.266 114.554 0.127 0.000 3.065 8 T HA 0.120 4.516 4.350 0.076 0.000 0.252 8 T C -1.061 173.773 174.700 0.223 0.000 1.099 8 T CA 1.161 63.334 62.100 0.122 0.000 1.063 8 T CB 0.255 69.160 68.868 0.063 0.000 0.948 8 T HN 0.360 8.698 8.240 0.162 0.000 0.506 9 Y N -0.954 119.338 120.300 -0.014 0.000 2.565 9 Y HA 0.163 4.715 4.550 0.003 0.000 0.330 9 Y C -2.456 173.447 175.900 0.005 0.000 1.150 9 Y CA -2.854 55.246 58.100 0.000 0.000 1.055 9 Y CB 1.101 39.566 38.460 0.009 0.000 1.337 9 Y HN -0.989 7.468 8.280 0.374 0.048 0.457 10 D N 2.085 122.327 120.400 -0.263 0.000 2.755 10 D HA 0.128 4.511 4.640 -0.428 0.000 0.257 10 D C -0.743 175.367 176.300 -0.318 0.000 1.291 10 D CA -0.085 53.719 54.000 -0.327 0.000 0.836 10 D CB 0.596 41.317 40.800 -0.132 0.000 1.059 10 D HN 0.094 8.427 8.370 -0.063 0.000 0.486 11 E N 0.036 119.917 120.200 -0.532 0.000 3.351 11 E HA 0.083 4.384 4.350 -0.082 0.000 0.220 11 E C -1.673 174.892 176.600 -0.059 0.000 1.150 11 E CA -0.723 55.587 56.400 -0.149 0.000 1.359 11 E CB -0.376 29.404 29.700 0.133 0.000 1.365 11 E HN -0.263 7.305 8.360 -1.200 0.073 0.434 12 Y N -0.372 119.747 120.300 -0.303 0.000 2.496 12 Y HA 0.168 4.726 4.550 0.013 0.000 0.325 12 Y C -0.136 175.736 175.900 -0.047 0.000 1.271 12 Y CA -0.532 57.493 58.100 -0.124 0.000 1.368 12 Y CB 1.758 40.123 38.460 -0.157 0.000 1.415 12 Y HN -0.661 7.491 8.280 -0.126 0.053 0.527 13 E N 2.007 121.818 120.200 -0.648 0.000 2.316 13 E HA 0.194 4.407 4.350 -0.228 0.000 0.254 13 E C -1.766 174.533 176.600 -0.502 0.000 0.902 13 E CA 0.137 56.276 56.400 -0.435 0.000 0.801 13 E CB 1.037 30.552 29.700 -0.309 0.000 1.270 13 E HN 0.277 7.606 8.360 -1.717 0.000 0.414 14 N N 5.163 123.722 118.700 -0.235 0.000 2.524 14 N HA 0.166 4.808 4.740 -0.164 0.000 0.261 14 N C -1.207 174.258 175.510 -0.075 0.000 0.998 14 N CA -0.017 52.957 53.050 -0.126 0.000 0.915 14 N CB 1.209 39.696 38.487 -0.000 0.000 1.187 14 N HN 0.248 8.537 8.380 -0.152 0.000 0.507 15 D N 4.782 125.138 120.400 -0.073 0.000 2.514 15 D HA 0.231 4.844 4.640 -0.045 0.000 0.267 15 D C -0.335 175.947 176.300 -0.031 0.000 1.165 15 D CA -0.513 53.456 54.000 -0.051 0.000 0.958 15 D CB -0.303 40.463 40.800 -0.057 0.000 0.992 15 D HN 0.353 8.670 8.370 -0.088 0.000 0.506 16 L N -0.015 121.196 121.223 -0.020 0.000 2.209 16 L HA 0.049 4.388 4.340 -0.002 0.000 0.207 16 L C 0.743 177.607 176.870 -0.011 0.000 1.094 16 L CA 0.389 55.224 54.840 -0.008 0.000 0.790 16 L CB 0.871 42.928 42.059 -0.003 0.000 0.932 16 L HN 0.112 8.330 8.230 -0.021 0.000 0.447 17 G N -2.090 106.698 108.800 -0.021 0.000 2.536 17 G HA2 -0.487 3.454 3.960 -0.031 0.000 0.277 17 G HA3 -0.487 3.458 3.960 -0.024 0.000 0.277 17 G C -0.598 174.281 174.900 -0.035 0.000 1.155 17 G CA 0.396 45.480 45.100 -0.028 0.000 0.960 17 G HN -0.153 8.124 8.290 -0.023 0.000 0.544 18 I N 5.577 126.119 120.570 -0.046 0.000 2.499 18 I HA 0.182 4.313 4.170 -0.065 0.000 0.296 18 I C -0.726 175.362 176.117 -0.048 0.000 0.992 18 I CA -0.822 60.437 61.300 -0.068 0.000 1.297 18 I CB 1.102 39.026 38.000 -0.127 0.000 1.410 18 I HN 0.125 8.310 8.210 -0.042 0.000 0.507 19 T N 0.609 115.133 114.554 -0.050 0.000 2.906 19 T HA 0.831 5.335 4.350 -0.033 -0.173 0.295 19 T C -1.541 173.135 174.700 -0.040 0.000 1.061 19 T CA -2.486 59.590 62.100 -0.039 0.000 1.000 19 T CB 3.181 72.029 68.868 -0.033 0.000 1.103 19 T HN -0.070 8.136 8.240 -0.057 0.000 0.486 20 A N 0.992 123.783 122.820 -0.047 0.000 2.593 20 A HA 0.631 5.091 4.320 -0.017 -0.150 0.290 20 A C -3.338 174.190 177.584 -0.093 0.000 1.126 20 A CA -1.103 50.912 52.037 -0.037 0.000 0.695 20 A CB 3.765 22.788 19.000 0.038 0.000 1.290 20 A HN 0.095 8.205 8.150 -0.067 0.000 0.414 21 V N -0.628 119.237 119.914 -0.082 0.000 2.487 21 V HA 0.919 5.208 4.120 -0.141 -0.253 0.298 21 V C -1.530 174.483 176.094 -0.135 0.000 1.028 21 V CA -3.628 58.604 62.300 -0.113 0.000 0.860 21 V CB 3.851 35.629 31.823 -0.075 0.000 0.991 21 V HN 0.685 8.745 8.190 -0.040 0.107 0.427 22 A N 7.851 130.553 122.820 -0.197 0.000 2.483 22 A HA 0.012 4.356 4.320 -0.167 -0.125 0.238 22 A C -0.940 176.589 177.584 -0.092 0.000 1.070 22 A CA 0.692 52.635 52.037 -0.156 0.000 0.770 22 A CB 0.764 19.675 19.000 -0.147 0.000 1.008 22 A HN 0.075 8.093 8.150 -0.221 0.000 0.497 23 L N -0.303 120.881 121.223 -0.066 0.000 2.467 23 L HA 0.207 4.329 4.340 -0.363 0.000 0.213 23 L C 0.417 176.891 176.870 -0.659 0.000 1.053 23 L CA 0.556 55.159 54.840 -0.394 0.000 0.847 23 L CB 1.033 42.829 42.059 -0.438 0.000 1.075 23 L HN 0.535 8.702 8.230 0.084 0.114 0.479 24 Y N -4.854 115.553 120.300 0.178 0.000 2.588 24 Y HA 0.104 4.744 4.550 0.149 0.000 0.343 24 Y C -1.352 174.766 175.900 0.363 0.000 1.065 24 Y CA -2.575 55.664 58.100 0.233 0.000 1.038 24 Y CB 2.643 41.224 38.460 0.202 0.000 1.297 24 Y HN -0.671 7.847 8.280 0.398 0.000 0.467 25 D N -1.318 119.325 120.400 0.406 0.000 2.425 25 D HA -0.174 4.650 4.640 0.307 0.000 0.247 25 D C -1.361 175.098 176.300 0.265 0.000 1.147 25 D CA 0.606 54.782 54.000 0.294 0.000 0.879 25 D CB 0.108 41.007 40.800 0.166 0.000 1.179 25 D HN 0.182 8.762 8.370 0.350 0.000 0.456 26 Y N 3.943 124.251 120.300 0.013 0.000 2.562 26 Y HA 0.152 4.555 4.550 -0.245 0.000 0.343 26 Y C -1.750 173.986 175.900 -0.273 0.000 1.025 26 Y CA -1.077 56.876 58.100 -0.245 0.000 1.082 26 Y CB 3.600 41.781 38.460 -0.465 0.000 1.264 26 Y HN -0.428 7.989 8.280 0.229 0.000 0.478 27 Q N 3.714 123.321 119.800 -0.322 0.000 2.490 27 Q HA 0.120 4.406 4.340 -0.091 0.000 0.255 27 Q C -1.692 174.289 176.000 -0.032 0.000 0.997 27 Q CA -1.266 54.445 55.803 -0.153 0.000 0.709 27 Q CB 1.406 30.034 28.738 -0.184 0.000 1.255 27 Q HN 0.140 7.803 8.270 -1.012 0.000 0.486 28 A N 3.010 125.868 122.820 0.063 0.000 2.540 28 A HA -0.328 4.129 4.320 0.229 0.000 0.268 28 A C 0.037 177.654 177.584 0.054 0.000 1.061 28 A CA 0.782 52.878 52.037 0.098 0.000 0.821 28 A CB -0.333 18.679 19.000 0.021 0.000 0.970 28 A HN 0.424 8.568 8.150 -0.011 0.000 0.524 29 A N 3.263 126.133 122.820 0.084 0.000 1.940 29 A HA -0.341 3.977 4.320 -0.004 0.000 0.221 29 A C -0.535 177.055 177.584 0.010 0.000 1.190 29 A CA 2.262 54.316 52.037 0.028 0.000 0.647 29 A CB 0.464 19.489 19.000 0.042 0.000 0.821 29 A HN -0.328 8.106 8.150 0.181 -0.175 0.457 30 G N -4.432 104.378 108.800 0.016 0.000 3.166 30 G HA2 0.120 4.080 3.960 0.000 0.000 0.267 30 G HA3 0.120 4.078 3.960 -0.004 0.000 0.267 30 G C -1.878 173.027 174.900 0.009 0.000 1.256 30 G CA -0.772 44.331 45.100 0.004 0.000 0.859 30 G HN -0.585 7.715 8.290 0.032 0.009 0.590 31 D N -1.883 118.521 120.400 0.006 0.000 2.123 31 D HA -0.168 4.483 4.640 0.018 0.000 0.200 31 D C 0.925 177.235 176.300 0.017 0.000 0.976 31 D CA 2.162 56.171 54.000 0.014 0.000 0.831 31 D CB -0.029 40.780 40.800 0.015 0.000 0.974 31 D HN 0.056 8.427 8.370 0.002 0.000 0.469 32 D N -0.661 119.741 120.400 0.004 0.000 2.133 32 D HA -0.275 4.368 4.640 0.005 0.000 0.192 32 D C 1.097 177.398 176.300 0.001 0.000 1.001 32 D CA 2.342 56.338 54.000 -0.006 0.000 0.844 32 D CB -0.279 40.499 40.800 -0.037 0.000 0.944 32 D HN 0.226 8.594 8.370 -0.003 0.000 0.447 33 E N -3.402 116.808 120.200 0.017 0.000 2.349 33 E HA 0.156 4.828 4.350 0.077 -0.275 0.265 33 E C -0.317 176.308 176.600 0.041 0.000 1.064 33 E CA -0.269 56.166 56.400 0.058 0.000 0.886 33 E CB 1.182 30.947 29.700 0.108 0.000 1.036 33 E HN -0.588 7.776 8.360 0.010 0.002 0.413 34 I N -3.715 116.877 120.570 0.036 0.000 2.648 34 I HA 0.397 4.568 4.170 0.002 0.000 0.304 34 I C -0.948 175.025 176.117 -0.240 0.000 1.009 34 I CA -1.594 59.695 61.300 -0.018 0.000 1.114 34 I CB 1.973 40.026 38.000 0.087 0.000 1.293 34 I HN -0.507 7.756 8.210 0.088 0.000 0.449 35 S N 2.787 118.365 115.700 -0.203 0.000 2.456 35 S HA 0.144 4.294 4.470 -0.534 0.000 0.316 35 S C -1.169 173.294 174.600 -0.229 0.000 1.089 35 S CA -0.831 57.182 58.200 -0.313 0.000 1.101 35 S CB 0.996 64.126 63.200 -0.116 0.000 0.995 35 S HN -0.022 8.240 8.310 -0.079 0.000 0.468 36 F N 0.387 120.362 119.950 0.041 0.000 2.588 36 F HA 0.272 4.804 4.527 0.008 0.000 0.314 36 F C -1.693 174.131 175.800 0.041 0.000 1.069 36 F CA -2.652 55.353 58.000 0.009 0.000 0.931 36 F CB 1.390 40.353 39.000 -0.061 0.000 1.260 36 F HN -0.045 7.594 8.300 -1.101 0.000 0.465 37 D N 0.670 121.240 120.400 0.284 0.000 2.354 37 D HA 0.269 5.021 4.640 0.186 0.000 0.247 37 D C -1.482 174.935 176.300 0.196 0.000 1.138 37 D CA -1.268 52.849 54.000 0.196 0.000 0.958 37 D CB 1.366 42.232 40.800 0.110 0.000 1.144 37 D HN 0.266 8.778 8.370 0.237 0.000 0.458 38 P HA -0.159 4.328 4.420 0.112 0.000 0.271 38 P C -1.420 175.888 177.300 0.013 0.000 1.216 38 P CA 0.639 63.791 63.100 0.088 0.000 0.771 38 P CB 0.089 31.831 31.700 0.070 0.000 0.864 39 D N -3.627 116.751 120.400 -0.037 0.000 3.017 39 D HA -0.443 4.244 4.640 -0.076 -0.093 0.220 39 D C -1.135 175.138 176.300 -0.044 0.000 1.141 39 D CA 1.223 55.191 54.000 -0.054 0.000 0.848 39 D CB -1.932 38.841 40.800 -0.045 0.000 1.102 39 D HN 0.257 8.452 8.370 -0.051 0.144 0.427 40 D N -1.664 118.704 120.400 -0.053 0.000 2.432 40 D HA 0.200 4.822 4.640 -0.029 0.000 0.258 40 D C -1.239 175.001 176.300 -0.099 0.000 1.146 40 D CA -0.325 53.642 54.000 -0.054 0.000 1.015 40 D CB 2.017 42.803 40.800 -0.024 0.000 1.107 40 D HN -0.641 7.667 8.370 -0.060 0.026 0.529 41 I N -1.489 119.034 120.570 -0.079 0.000 2.404 41 I HA 0.477 4.739 4.170 -0.102 -0.153 0.293 41 I C -0.287 175.772 176.117 -0.097 0.000 0.992 41 I CA -1.769 59.481 61.300 -0.084 0.000 1.149 41 I CB 0.801 38.774 38.000 -0.046 0.000 1.315 41 I HN 0.000 8.180 8.210 -0.050 0.000 0.446 42 I N 7.166 127.661 120.570 -0.126 0.000 2.569 42 I HA 0.264 4.386 4.170 -0.080 0.000 0.296 42 I C -1.312 174.777 176.117 -0.047 0.000 1.028 42 I CA -1.018 60.213 61.300 -0.115 0.000 1.082 42 I CB 3.281 41.133 38.000 -0.247 0.000 1.264 42 I HN 0.367 8.499 8.210 -0.129 0.000 0.429 43 T N 0.891 115.445 114.554 -0.001 0.000 2.940 43 T HA 0.606 4.958 4.350 0.003 0.000 0.288 43 T C -0.042 174.693 174.700 0.058 0.000 1.045 43 T CA -2.226 59.885 62.100 0.019 0.000 1.018 43 T CB 2.848 71.728 68.868 0.020 0.000 1.151 43 T HN -0.189 8.057 8.240 0.010 0.000 0.529 44 N N -2.277 116.451 118.700 0.046 0.000 2.725 44 N HA -0.489 4.387 4.740 0.033 -0.117 0.251 44 N C -1.080 174.504 175.510 0.123 0.000 1.031 44 N CA 1.124 54.214 53.050 0.067 0.000 0.720 44 N CB -1.547 36.986 38.487 0.077 0.000 0.930 44 N HN 0.583 8.885 8.380 0.021 0.091 0.543 45 I N -0.486 120.131 120.570 0.078 0.000 2.363 45 I HA -0.222 4.205 4.170 0.247 -0.109 0.292 45 I C -0.557 175.561 176.117 0.001 0.000 1.075 45 I CA 0.685 62.047 61.300 0.104 0.000 1.333 45 I CB -0.164 37.861 38.000 0.040 0.000 1.415 45 I HN -0.249 7.979 8.210 0.030 0.000 0.502 46 E N 8.157 128.402 120.200 0.076 0.000 2.174 46 E HA 0.172 4.496 4.350 -0.043 0.000 0.282 46 E C -1.284 175.244 176.600 -0.119 0.000 0.992 46 E CA -1.644 54.761 56.400 0.009 0.000 0.803 46 E CB 1.701 31.484 29.700 0.138 0.000 1.090 46 E HN 0.619 8.989 8.360 0.209 0.115 0.396 47 M N 5.152 124.608 119.600 -0.239 0.000 2.264 47 M HA 0.025 4.087 4.480 -0.696 0.000 0.340 47 M C -0.723 175.594 176.300 0.029 0.000 1.420 47 M CA 1.177 56.289 55.300 -0.314 0.000 1.254 47 M CB -0.744 31.652 32.600 -0.340 0.000 1.575 47 M HN 0.647 8.822 8.290 -0.191 0.000 0.452 48 I N 2.436 123.139 120.570 0.221 0.000 3.196 48 I HA 0.076 4.317 4.170 0.118 0.000 0.248 48 I C 0.381 176.625 176.117 0.213 0.000 1.105 48 I CA 0.437 61.846 61.300 0.181 0.000 1.482 48 I CB 1.291 39.378 38.000 0.144 0.000 1.400 48 I HN 0.246 8.710 8.210 0.424 0.000 0.464 49 D N 0.198 120.764 120.400 0.277 0.000 2.308 49 D HA 0.160 4.893 4.640 0.155 0.000 0.242 49 D C -0.544 175.855 176.300 0.166 0.000 1.059 49 D CA -0.382 53.732 54.000 0.189 0.000 0.830 49 D CB 1.138 42.036 40.800 0.163 0.000 1.161 49 D HN -0.214 8.369 8.370 0.356 0.000 0.494 50 D N 3.642 124.134 120.400 0.152 0.000 2.322 50 D HA -0.232 4.577 4.640 0.281 0.000 0.210 50 D C 0.917 177.141 176.300 -0.126 0.000 0.983 50 D CA 2.088 56.158 54.000 0.116 0.000 0.902 50 D CB 0.358 41.213 40.800 0.090 0.000 0.905 50 D HN 0.392 8.846 8.370 0.140 0.000 0.483 51 G N -4.533 104.173 108.800 -0.155 0.000 2.781 51 G HA2 -0.018 3.684 3.960 -0.429 0.000 0.208 51 G HA3 -0.018 3.860 3.960 -0.137 0.000 0.208 51 G C -1.764 172.727 174.900 -0.682 0.000 1.099 51 G CA 0.217 45.115 45.100 -0.336 0.000 0.776 51 G HN -0.160 8.061 8.290 -0.002 0.068 0.532 52 W N -1.450 119.550 121.300 -0.501 0.000 2.936 52 W HA 0.726 5.169 4.660 -0.637 -0.165 0.338 52 W C -1.990 174.199 176.519 -0.549 0.000 1.121 52 W CA -0.853 56.167 57.345 -0.541 0.000 1.209 52 W CB 3.322 32.605 29.460 -0.293 0.000 1.420 52 W HN -0.923 7.111 8.180 -0.036 0.124 0.516 53 W N -2.238 118.714 121.300 -0.581 0.000 3.055 53 W HA 0.524 4.995 4.660 -0.314 0.000 0.340 53 W C -1.568 174.435 176.519 -0.861 0.000 1.180 53 W CA -2.056 54.865 57.345 -0.706 0.000 1.077 53 W CB 4.396 33.433 29.460 -0.704 0.000 1.479 53 W HN 1.199 8.738 8.180 -0.886 0.109 0.593 54 R N -2.004 118.440 120.500 -0.093 0.000 2.502 54 R HA 0.848 5.407 4.340 -0.039 -0.242 0.298 54 R C -1.084 175.411 176.300 0.326 0.000 1.018 54 R CA -0.844 55.240 56.100 -0.027 0.000 0.899 54 R CB 4.011 34.174 30.300 -0.229 0.000 1.181 54 R HN 0.229 8.551 8.270 0.088 0.000 0.444 55 G N 1.540 110.643 108.800 0.505 0.000 2.694 55 G HA2 0.789 5.270 3.960 0.490 0.000 0.290 55 G HA3 0.789 5.002 3.960 0.422 0.000 0.290 55 G C -2.636 172.503 174.900 0.398 0.000 1.386 55 G CA -0.894 44.488 45.100 0.470 0.000 0.872 55 G HN -0.135 8.499 8.290 0.573 0.000 0.475 56 V N 1.260 121.368 119.914 0.324 0.000 2.339 56 V HA 0.219 4.703 4.120 0.312 -0.178 0.261 56 V C -0.613 175.565 176.094 0.140 0.000 1.058 56 V CA -0.093 62.356 62.300 0.248 0.000 0.897 56 V CB 0.005 31.938 31.823 0.182 0.000 1.052 56 V HN -0.064 8.288 8.190 0.271 0.000 0.480 57 C N 7.262 126.643 119.300 0.135 0.000 2.417 57 C HA 0.452 4.947 4.460 0.057 0.000 0.324 57 C C 0.261 175.311 174.990 0.100 0.000 1.240 57 C CA -3.247 55.827 59.018 0.094 0.000 1.632 57 C CB 3.683 31.492 27.740 0.115 0.000 2.241 57 C HN 0.970 9.198 8.230 0.172 0.106 0.499 58 K N 5.068 125.514 120.400 0.075 0.000 2.938 58 K HA -0.441 3.913 4.320 0.056 0.000 0.250 58 K C -0.092 176.551 176.600 0.071 0.000 0.939 58 K CA 1.268 57.596 56.287 0.068 0.000 0.694 58 K CB -2.337 30.206 32.500 0.071 0.000 1.267 58 K HN 0.942 9.228 8.250 0.059 0.000 0.483 59 G N -4.588 104.259 108.800 0.078 0.000 2.248 59 G HA2 -0.423 3.586 3.960 0.081 0.000 0.263 59 G HA3 -0.423 3.577 3.960 0.067 0.000 0.263 59 G C -1.277 173.683 174.900 0.099 0.000 1.082 59 G CA -0.006 45.142 45.100 0.080 0.000 0.863 59 G HN 0.184 8.492 8.290 0.080 0.031 0.495 60 R N -1.406 119.171 120.500 0.129 0.000 2.510 60 R HA 0.242 4.670 4.340 0.147 0.000 0.287 60 R C -2.357 174.075 176.300 0.219 0.000 1.084 60 R CA -0.534 55.657 56.100 0.150 0.000 0.934 60 R CB 3.907 34.275 30.300 0.114 0.000 1.201 60 R HN -0.285 8.052 8.270 0.134 0.013 0.431 61 Y N 7.042 127.407 120.300 0.107 0.000 2.356 61 Y HA 0.840 5.779 4.550 0.174 -0.285 0.334 61 Y C -1.360 174.628 175.900 0.146 0.000 0.958 61 Y CA -1.484 56.698 58.100 0.137 0.000 1.196 61 Y CB 2.022 40.545 38.460 0.105 0.000 1.137 61 Y HN 0.439 8.893 8.280 0.290 0.000 0.485 62 G N 5.568 114.197 108.800 -0.285 0.000 2.663 62 G HA2 0.404 4.162 3.960 -0.297 0.000 0.299 62 G HA3 0.404 4.473 3.960 -0.036 -0.131 0.299 62 G C -2.925 171.909 174.900 -0.109 0.000 1.372 62 G CA -0.347 44.628 45.100 -0.209 0.000 0.781 62 G HN -0.418 7.781 8.290 -0.153 0.000 0.491 63 L N 0.309 121.515 121.223 -0.028 0.000 2.397 63 L HA 0.770 5.290 4.340 -0.048 -0.209 0.271 63 L C -0.811 176.241 176.870 0.303 0.000 1.148 63 L CA 0.199 55.069 54.840 0.050 0.000 0.825 63 L CB 1.415 43.454 42.059 -0.033 0.000 1.117 63 L HN -0.227 7.979 8.230 -0.040 0.000 0.456 64 F N -1.895 118.251 119.950 0.327 0.000 2.650 64 F HA 0.595 5.164 4.527 0.070 0.000 0.310 64 F C -3.395 172.290 175.800 -0.191 0.000 1.112 64 F CA -3.079 54.997 58.000 0.127 0.000 0.986 64 F CB 1.271 40.396 39.000 0.208 0.000 1.285 64 F HN 0.656 8.869 8.300 -0.145 0.000 0.440 65 P HA 0.242 3.809 4.420 -1.743 -0.192 0.271 65 P C -0.284 176.760 177.300 -0.426 0.000 1.220 65 P CA -0.663 61.769 63.100 -1.114 0.000 0.768 65 P CB 0.103 31.154 31.700 -1.081 0.000 0.848 66 A N 3.873 126.248 122.820 -0.742 0.000 2.235 66 A HA -0.166 3.977 4.320 -0.295 0.000 0.208 66 A C 1.092 178.480 177.584 -0.327 0.000 1.172 66 A CA 1.720 53.323 52.037 -0.723 0.000 0.786 66 A CB -0.293 17.530 19.000 -1.962 0.000 0.804 66 A HN 0.718 8.137 8.150 -1.026 0.115 0.479 67 N N -2.260 116.297 118.700 -0.238 0.000 2.333 67 N HA -0.134 4.528 4.740 -0.129 0.000 0.178 67 N C 0.547 176.058 175.510 0.001 0.000 1.018 67 N CA 2.400 55.380 53.050 -0.117 0.000 0.882 67 N CB 0.259 38.663 38.487 -0.138 0.000 0.984 67 N HN 0.151 8.241 8.380 -0.333 0.090 0.434 68 Y N -2.402 117.917 120.300 0.032 0.000 2.462 68 Y HA -0.037 4.737 4.550 0.374 0.000 0.293 68 Y C -1.350 174.647 175.900 0.163 0.000 1.195 68 Y CA -0.017 58.224 58.100 0.235 0.000 1.276 68 Y CB -0.037 38.632 38.460 0.347 0.000 1.082 68 Y HN -0.491 7.980 8.280 0.319 0.000 0.514 69 V N -7.289 112.722 119.914 0.161 0.000 3.147 69 V HA 0.603 4.842 4.120 0.005 -0.115 0.306 69 V C -1.654 174.493 176.094 0.088 0.000 1.209 69 V CA -3.382 58.951 62.300 0.055 0.000 1.023 69 V CB 3.982 35.786 31.823 -0.031 0.000 1.059 69 V HN -0.991 7.071 8.190 0.125 0.202 0.435 70 E N 1.198 121.434 120.200 0.059 0.000 2.222 70 E HA 0.368 4.790 4.350 0.120 0.000 0.267 70 E C -1.205 175.452 176.600 0.095 0.000 0.884 70 E CA -2.652 53.797 56.400 0.082 0.000 0.764 70 E CB 3.694 33.410 29.700 0.026 0.000 1.169 70 E HN 0.561 8.803 8.360 0.004 0.121 0.413 71 L N 5.514 126.818 121.223 0.134 0.000 2.433 71 L HA -0.099 4.284 4.340 0.071 0.000 0.275 71 L C 0.423 177.309 176.870 0.027 0.000 1.128 71 L CA 0.561 55.449 54.840 0.081 0.000 0.875 71 L CB 0.069 42.174 42.059 0.077 0.000 1.171 71 L HN 0.502 8.831 8.230 0.166 0.000 0.463 72 R N 5.803 126.303 120.500 0.001 0.000 2.583 72 R HA -0.178 4.156 4.340 -0.010 0.000 0.274 72 R C -1.109 175.185 176.300 -0.010 0.000 0.998 72 R CA 1.001 57.094 56.100 -0.011 0.000 1.081 72 R CB 0.133 30.420 30.300 -0.022 0.000 0.940 72 R HN 0.024 8.291 8.270 -0.005 0.000 0.413 73 Q N 1.354 121.149 119.800 -0.008 0.000 2.541 73 Q HA 0.198 4.532 4.340 -0.010 0.000 0.259 73 Q C -1.682 174.313 176.000 -0.007 0.000 0.974 73 Q CA -0.371 55.428 55.803 -0.007 0.000 0.955 73 Q CB 1.416 30.153 28.738 -0.001 0.000 1.517 73 Q HN -0.045 8.220 8.270 -0.009 0.000 0.412 74 S N 1.543 117.239 115.700 -0.008 0.000 2.607 74 S HA 0.369 4.834 4.470 -0.007 0.000 0.303 74 S C -0.342 174.255 174.600 -0.006 0.000 1.086 74 S CA -0.547 57.648 58.200 -0.008 0.000 0.995 74 S CB 0.869 64.064 63.200 -0.009 0.000 1.084 74 S HN 0.363 8.668 8.310 -0.009 0.000 0.507 75 G N 1.891 110.687 108.800 -0.005 0.000 3.749 75 G HA2 0.331 4.289 3.960 -0.004 0.000 0.339 75 G HA3 0.331 4.289 3.960 -0.003 0.000 0.339 75 G C -1.856 173.041 174.900 -0.005 0.000 1.513 75 G CA -1.099 43.998 45.100 -0.004 0.000 1.035 75 G HN 0.113 8.400 8.290 -0.006 0.000 0.480 76 P HA 0.278 4.695 4.420 -0.005 0.000 0.282 76 P C -0.234 177.063 177.300 -0.004 0.000 1.286 76 P CA -0.903 62.194 63.100 -0.005 0.000 0.777 76 P CB 1.254 32.951 31.700 -0.006 0.000 1.184 77 S N -1.302 114.396 115.700 -0.004 0.000 2.365 77 S HA -0.271 4.197 4.470 -0.003 0.000 0.221 77 S C 1.092 175.690 174.600 -0.003 0.000 1.037 77 S CA 2.192 60.390 58.200 -0.003 0.000 1.060 77 S CB -0.125 63.073 63.200 -0.003 0.000 0.974 77 S HN 0.057 8.364 8.310 -0.004 0.000 0.427 78 S N 1.742 117.440 115.700 -0.003 0.000 2.642 78 S HA 0.077 4.545 4.470 -0.003 0.000 0.309 78 S C -0.055 174.543 174.600 -0.003 0.000 1.125 78 S CA -0.977 57.221 58.200 -0.003 0.000 1.055 78 S CB 0.086 63.284 63.200 -0.003 0.000 1.157 78 S HN -0.392 7.915 8.310 -0.004 0.000 0.513 79 G N 0.000 108.798 108.800 -0.003 0.000 5.446 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 79 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 79 G HN 0.000 8.289 8.290 -0.003 0.000 0.925