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 2adl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQRITVTVD SDSYQLLKAY DVNISGLVST TMQNEARRLR AERWKVENQE DATA SEQUENCE GMVEVARFIE MNGSFADENK DW 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 4.479 4.480 -0.001 0.000 0.000 1 M C 0.000 176.299 176.300 -0.002 0.000 0.000 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.000 1 M CB 0.000 32.599 32.600 -0.001 0.000 0.000 2 K N 1.284 121.683 120.400 -0.003 0.000 2.435 2 K HA 0.352 4.671 4.320 -0.002 0.000 0.251 2 K C -1.387 175.210 176.600 -0.005 0.000 0.954 2 K CA -0.645 55.641 56.287 -0.003 0.000 0.820 2 K CB 1.720 34.218 32.500 -0.003 0.000 1.292 2 K HN -0.199 8.049 8.250 -0.003 0.000 0.436 3 Q N 1.712 121.509 119.800 -0.005 0.000 2.309 3 Q HA 0.109 4.444 4.340 -0.007 0.000 0.270 3 Q C -0.733 175.261 176.000 -0.010 0.000 1.023 3 Q CA 0.151 55.950 55.803 -0.007 0.000 0.758 3 Q CB 1.700 30.434 28.738 -0.006 0.000 1.247 3 Q HN 0.293 8.560 8.270 -0.005 0.000 0.455 4 R N 7.012 127.504 120.500 -0.013 0.000 2.248 4 R HA 0.086 4.416 4.340 -0.017 0.000 0.337 4 R C -0.263 176.023 176.300 -0.023 0.000 1.106 4 R CA -0.342 55.748 56.100 -0.018 0.000 0.959 4 R CB -0.012 30.277 30.300 -0.018 0.000 1.075 4 R HN 0.404 8.667 8.270 -0.012 0.000 0.480 5 I N 5.395 125.950 120.570 -0.025 0.000 2.312 5 I HA 0.220 4.372 4.170 -0.029 0.000 0.291 5 I C -0.897 175.190 176.117 -0.049 0.000 1.031 5 I CA -0.092 61.189 61.300 -0.031 0.000 1.293 5 I CB 0.468 38.454 38.000 -0.024 0.000 1.403 5 I HN -0.036 8.160 8.210 -0.022 0.000 0.484 6 T N 7.860 122.380 114.554 -0.058 0.000 2.906 6 T HA 0.238 4.524 4.350 -0.106 0.000 0.302 6 T C -0.899 173.743 174.700 -0.096 0.000 1.002 6 T CA -0.300 61.749 62.100 -0.085 0.000 0.988 6 T CB 1.043 69.867 68.868 -0.073 0.000 0.972 6 T HN 0.257 8.469 8.240 -0.047 0.000 0.447 7 V N 8.698 128.529 119.914 -0.138 0.000 2.284 7 V HA 0.286 4.351 4.120 -0.091 0.000 0.260 7 V C -0.703 175.282 176.094 -0.181 0.000 1.084 7 V CA -1.528 60.691 62.300 -0.134 0.000 0.894 7 V CB 0.722 32.474 31.823 -0.120 0.000 1.119 7 V HN 0.366 8.452 8.190 -0.173 0.000 0.484 8 T N 8.752 123.232 114.554 -0.123 0.000 2.972 8 T HA -0.143 4.120 4.350 -0.144 0.000 0.245 8 T C -0.216 174.433 174.700 -0.086 0.000 0.977 8 T CA 0.661 62.695 62.100 -0.110 0.000 1.266 8 T CB -0.939 67.890 68.868 -0.064 0.000 0.985 8 T HN 0.170 8.354 8.240 -0.092 0.000 0.605 9 V N 6.619 126.459 119.914 -0.123 0.000 2.458 9 V HA -0.089 4.205 4.120 0.001 -0.174 0.180 9 V C 1.010 177.138 176.094 0.057 0.000 1.083 9 V CA -0.302 61.995 62.300 -0.004 0.000 1.279 9 V CB 0.377 32.263 31.823 0.106 0.000 0.803 9 V HN 0.125 8.156 8.190 -0.251 0.008 0.469 10 D N -2.591 117.896 120.400 0.145 0.000 2.304 10 D HA -0.338 4.372 4.640 0.118 0.000 0.162 10 D C -0.098 176.240 176.300 0.063 0.000 1.458 10 D CA 2.146 56.204 54.000 0.097 0.000 1.334 10 D CB -1.167 39.666 40.800 0.054 0.000 1.250 10 D HN 0.340 8.887 8.370 0.294 0.000 0.458 11 S N -2.526 113.208 115.700 0.057 0.000 2.731 11 S HA 0.050 4.590 4.470 0.031 -0.051 0.244 11 S C -0.674 173.952 174.600 0.042 0.000 1.084 11 S CA 0.837 59.059 58.200 0.038 0.000 0.877 11 S CB 1.678 64.893 63.200 0.025 0.000 0.798 11 S HN 0.072 8.252 8.310 0.063 0.168 0.496 12 D N 1.240 121.674 120.400 0.055 0.000 2.352 12 D HA 0.011 4.675 4.640 0.039 0.000 0.238 12 D C 0.493 176.834 176.300 0.068 0.000 1.286 12 D CA 0.806 54.840 54.000 0.058 0.000 0.923 12 D CB 0.588 41.423 40.800 0.059 0.000 1.146 12 D HN -0.257 8.147 8.370 0.057 0.000 0.471 13 S N -1.243 114.488 115.700 0.052 0.000 2.474 13 S HA -0.229 4.235 4.470 -0.010 0.000 0.235 13 S C 1.323 175.921 174.600 -0.003 0.000 0.997 13 S CA 2.402 60.612 58.200 0.016 0.000 0.949 13 S CB -0.078 63.131 63.200 0.016 0.000 0.766 13 S HN 0.239 8.578 8.310 0.048 0.000 0.517 14 Y N 1.852 122.124 120.300 -0.047 0.000 2.030 14 Y HA -0.521 4.000 4.550 -0.049 0.000 0.272 14 Y C 0.681 176.525 175.900 -0.093 0.000 1.185 14 Y CA 3.233 61.299 58.100 -0.056 0.000 1.120 14 Y CB -0.654 37.782 38.460 -0.041 0.000 0.955 14 Y HN -0.151 8.206 8.280 0.199 0.043 0.495 15 Q N -2.300 117.199 119.800 -0.503 0.000 2.197 15 Q HA -0.470 3.210 4.340 -1.099 0.000 0.207 15 Q C 2.337 177.999 176.000 -0.563 0.000 0.984 15 Q CA 2.634 58.066 55.803 -0.618 0.000 0.869 15 Q CB -0.927 27.727 28.738 -0.141 0.000 0.906 15 Q HN -0.091 8.252 8.270 0.123 0.000 0.426 16 L N -1.036 119.923 121.223 -0.440 0.000 2.012 16 L HA -0.382 3.533 4.340 -0.707 0.000 0.210 16 L C 2.219 178.565 176.870 -0.873 0.000 1.073 16 L CA 3.074 57.554 54.840 -0.598 0.000 0.748 16 L CB -0.352 41.544 42.059 -0.272 0.000 0.891 16 L HN 0.012 7.919 8.230 -0.291 0.148 0.431 17 L N -2.644 118.267 121.223 -0.519 0.000 2.017 17 L HA -0.310 3.866 4.340 -0.273 0.000 0.208 17 L C 2.441 179.072 176.870 -0.397 0.000 1.073 17 L CA 3.038 57.657 54.840 -0.368 0.000 0.745 17 L CB -0.869 41.063 42.059 -0.212 0.000 0.894 17 L HN -0.449 7.449 8.230 -0.417 0.081 0.432 18 K N -1.216 118.877 120.400 -0.511 0.000 2.217 18 K HA -0.225 4.092 4.320 -0.237 -0.140 0.202 18 K C 2.244 178.652 176.600 -0.319 0.000 1.051 18 K CA 2.581 58.639 56.287 -0.382 0.000 0.952 18 K CB -0.661 31.555 32.500 -0.474 0.000 0.736 18 K HN -0.437 7.395 8.250 -0.695 0.000 0.453 19 A N -1.081 121.448 122.820 -0.485 0.000 2.070 19 A HA -0.145 4.061 4.320 -0.191 0.000 0.220 19 A C 0.389 177.919 177.584 -0.089 0.000 1.159 19 A CA 2.379 54.193 52.037 -0.372 0.000 0.656 19 A CB -0.216 18.447 19.000 -0.562 0.000 0.800 19 A HN 0.407 7.942 8.150 -0.644 0.230 0.453 20 Y N -7.186 113.068 120.300 -0.076 0.000 2.626 20 Y HA 0.241 4.766 4.550 -0.042 0.000 0.248 20 Y C -0.953 174.919 175.900 -0.046 0.000 1.147 20 Y CA -2.075 55.994 58.100 -0.051 0.000 1.219 20 Y CB 1.201 39.635 38.460 -0.044 0.000 1.279 20 Y HN -0.542 7.291 8.280 -0.474 0.163 0.541 21 D N -1.293 119.113 120.400 0.010 0.000 3.460 21 D HA 0.013 4.662 4.640 0.015 0.000 0.180 21 D C -1.676 174.597 176.300 -0.044 0.000 1.278 21 D CA 0.542 54.542 54.000 0.001 0.000 1.561 21 D CB -0.095 40.721 40.800 0.027 0.000 1.042 21 D HN -0.691 7.485 8.370 -0.078 0.148 0.799 22 V N 0.948 120.828 119.914 -0.055 0.000 2.032 22 V HA -0.296 3.761 4.120 -0.105 0.000 0.233 22 V C -1.840 174.249 176.094 -0.008 0.000 1.578 22 V CA 1.272 63.538 62.300 -0.056 0.000 1.560 22 V CB -0.831 30.968 31.823 -0.039 0.000 1.556 22 V HN -0.060 8.104 8.190 -0.043 0.000 0.496 23 N N 4.957 123.653 118.700 -0.006 0.000 2.673 23 N HA 0.078 4.831 4.740 0.022 0.000 0.265 23 N C -1.024 174.496 175.510 0.018 0.000 1.709 23 N CA 0.050 53.107 53.050 0.012 0.000 0.792 23 N CB 0.710 39.202 38.487 0.010 0.000 1.286 23 N HN 0.285 8.593 8.380 -0.027 0.055 0.506 24 I N -1.661 118.930 120.570 0.036 0.000 4.770 24 I HA 0.287 4.477 4.170 0.034 0.000 0.327 24 I C 1.015 177.175 176.117 0.071 0.000 1.271 24 I CA 0.909 62.238 61.300 0.049 0.000 1.320 24 I CB 0.358 38.386 38.000 0.047 0.000 1.319 24 I HN -0.121 8.120 8.210 0.051 0.000 0.462 25 S N 3.491 119.247 115.700 0.092 0.000 2.389 25 S HA -0.339 4.178 4.470 0.079 0.000 0.231 25 S C 2.004 176.628 174.600 0.041 0.000 1.052 25 S CA 3.147 61.389 58.200 0.071 0.000 1.053 25 S CB -1.138 62.098 63.200 0.060 0.000 0.886 25 S HN 0.216 8.589 8.310 0.105 0.000 0.456 26 G N -1.166 107.655 108.800 0.035 0.000 2.408 26 G HA2 -0.141 3.831 3.960 0.020 0.000 0.217 26 G HA3 -0.141 3.832 3.960 0.021 0.000 0.217 26 G C 1.175 176.089 174.900 0.025 0.000 1.150 26 G CA 1.414 46.528 45.100 0.024 0.000 0.776 26 G HN 0.207 8.518 8.290 0.039 0.003 0.542 27 L N 0.968 122.209 121.223 0.030 0.000 2.042 27 L HA -0.311 4.043 4.340 0.024 0.000 0.210 27 L C 1.199 178.089 176.870 0.032 0.000 1.076 27 L CA 1.955 56.813 54.840 0.029 0.000 0.749 27 L CB 0.029 42.107 42.059 0.032 0.000 0.893 27 L HN -0.760 7.344 8.230 0.035 0.146 0.432 28 V N -1.275 118.663 119.914 0.039 0.000 2.233 28 V HA -0.586 3.559 4.120 0.042 0.000 0.252 28 V C 2.163 178.273 176.094 0.026 0.000 1.063 28 V CA 4.610 66.931 62.300 0.036 0.000 1.032 28 V CB -0.631 31.211 31.823 0.031 0.000 0.645 28 V HN 0.855 8.875 8.190 0.047 0.199 0.446 29 S N -4.285 111.427 115.700 0.020 0.000 2.474 29 S HA -0.241 4.238 4.470 0.015 0.000 0.235 29 S C 1.914 176.524 174.600 0.017 0.000 0.997 29 S CA 2.936 61.145 58.200 0.016 0.000 0.949 29 S CB -0.449 62.758 63.200 0.012 0.000 0.766 29 S HN -0.329 7.994 8.310 0.021 0.000 0.517 30 T N 4.986 119.551 114.554 0.019 0.000 2.809 30 T HA -0.165 4.193 4.350 0.013 0.000 0.260 30 T C 1.644 176.355 174.700 0.018 0.000 1.039 30 T CA 3.856 65.966 62.100 0.016 0.000 1.141 30 T CB -0.342 68.536 68.868 0.016 0.000 0.869 30 T HN -0.097 7.952 8.240 0.021 0.204 0.437 31 T N 4.065 118.634 114.554 0.024 0.000 2.849 31 T HA -0.297 4.069 4.350 0.026 0.000 0.270 31 T C 1.494 176.213 174.700 0.031 0.000 1.066 31 T CA 4.698 66.816 62.100 0.030 0.000 1.130 31 T CB -0.508 68.383 68.868 0.039 0.000 0.864 31 T HN 0.649 8.795 8.240 0.026 0.111 0.481 32 M N -1.659 117.957 119.600 0.027 0.000 2.388 32 M HA 0.050 4.549 4.480 0.032 0.000 0.265 32 M C 1.886 178.198 176.300 0.020 0.000 1.088 32 M CA 1.518 56.834 55.300 0.026 0.000 1.134 32 M CB -1.801 30.811 32.600 0.021 0.000 1.384 32 M HN -0.617 7.533 8.290 0.024 0.155 0.447 33 Q N 1.464 121.274 119.800 0.016 0.000 2.079 33 Q HA -0.330 4.016 4.340 0.010 0.000 0.200 33 Q C 2.153 178.158 176.000 0.008 0.000 0.974 33 Q CA 3.861 59.671 55.803 0.011 0.000 0.840 33 Q CB -0.329 28.414 28.738 0.008 0.000 0.898 33 Q HN 0.130 8.239 8.270 0.016 0.171 0.430 34 N N -0.336 118.369 118.700 0.008 0.000 2.120 34 N HA -0.309 4.428 4.740 -0.005 0.000 0.188 34 N C 2.346 177.859 175.510 0.005 0.000 1.024 34 N CA 3.511 56.561 53.050 0.001 0.000 0.852 34 N CB -0.183 38.302 38.487 -0.003 0.000 1.003 34 N HN -0.458 7.928 8.380 0.011 0.000 0.424 35 E N 0.477 120.690 120.200 0.021 0.000 2.072 35 E HA -0.341 4.031 4.350 0.038 0.000 0.191 35 E C 1.848 178.465 176.600 0.028 0.000 0.985 35 E CA 3.374 59.796 56.400 0.037 0.000 0.801 35 E CB -0.538 29.195 29.700 0.056 0.000 0.750 35 E HN -0.483 7.892 8.360 0.025 0.000 0.452 36 A N 0.225 123.058 122.820 0.022 0.000 1.873 36 A HA -0.266 4.066 4.320 0.020 0.000 0.218 36 A C 2.202 179.793 177.584 0.012 0.000 1.193 36 A CA 2.998 55.045 52.037 0.017 0.000 0.629 36 A CB -0.571 18.436 19.000 0.013 0.000 0.826 36 A HN 0.506 8.448 8.150 0.021 0.221 0.447 37 R N -2.952 117.553 120.500 0.007 0.000 2.080 37 R HA -0.301 4.040 4.340 0.002 0.000 0.236 37 R C 2.147 178.448 176.300 0.001 0.000 1.137 37 R CA 1.893 57.994 56.100 0.001 0.000 0.943 37 R CB -0.655 29.642 30.300 -0.005 0.000 0.846 37 R HN 0.158 8.318 8.270 0.006 0.114 0.431 38 R N -2.383 118.117 120.500 0.000 0.000 2.094 38 R HA -0.328 4.004 4.340 -0.012 0.000 0.239 38 R C 1.503 177.813 176.300 0.015 0.000 1.137 38 R CA 2.284 58.384 56.100 -0.001 0.000 0.943 38 R CB 0.095 30.392 30.300 -0.006 0.000 0.850 38 R HN -0.126 8.034 8.270 -0.001 0.110 0.433 39 L N -1.213 120.026 121.223 0.027 0.000 2.891 39 L HA -0.243 4.122 4.340 0.042 0.000 0.290 39 L C -0.609 176.274 176.870 0.022 0.000 1.093 39 L CA 1.331 56.190 54.840 0.032 0.000 1.108 39 L CB -2.412 39.667 42.059 0.033 0.000 1.488 39 L HN 0.242 8.367 8.230 0.028 0.123 0.447 40 R N 5.716 126.229 120.500 0.022 0.000 3.066 40 R HA -0.017 4.332 4.340 0.015 0.000 0.201 40 R C -0.964 175.346 176.300 0.016 0.000 1.606 40 R CA 0.195 56.304 56.100 0.015 0.000 1.062 40 R CB 0.256 30.562 30.300 0.010 0.000 1.545 40 R HN -0.268 8.018 8.270 0.027 0.000 0.543 41 A N 1.103 123.935 122.820 0.020 0.000 2.887 41 A HA -0.189 4.144 4.320 0.021 0.000 0.257 41 A C -1.298 176.301 177.584 0.026 0.000 1.372 41 A CA 1.187 53.236 52.037 0.020 0.000 0.879 41 A CB -0.716 18.292 19.000 0.014 0.000 1.082 41 A HN 0.306 8.469 8.150 0.021 0.000 0.703 42 E N -4.177 116.044 120.200 0.034 0.000 2.388 42 E HA 0.078 4.457 4.350 0.049 0.000 0.280 42 E C -1.468 175.176 176.600 0.073 0.000 1.019 42 E CA -0.599 55.828 56.400 0.045 0.000 0.806 42 E CB 3.519 33.235 29.700 0.027 0.000 1.246 42 E HN -0.286 8.061 8.360 0.035 0.034 0.443 43 R N 0.938 121.509 120.500 0.117 0.000 3.901 43 R HA 0.115 4.571 4.340 0.193 0.000 0.145 43 R C -0.947 175.566 176.300 0.354 0.000 1.166 43 R CA 1.091 57.322 56.100 0.219 0.000 1.031 43 R CB 0.917 31.339 30.300 0.203 0.000 1.380 43 R HN 0.386 8.722 8.270 0.110 0.000 0.464 44 W N -3.361 117.941 121.300 0.002 0.000 4.714 44 W HA 0.245 4.907 4.660 0.003 0.000 0.177 44 W C 0.038 176.558 176.519 0.002 0.000 2.961 44 W CA 1.005 58.352 57.345 0.003 0.000 1.926 44 W CB 1.180 30.642 29.460 0.003 0.000 1.627 44 W HN -0.340 8.032 8.180 0.320 0.000 0.726 45 K N -3.436 117.133 120.400 0.282 0.000 11.208 45 K HA -0.400 4.000 4.320 0.133 0.000 0.528 45 K C 0.076 176.757 176.600 0.135 0.000 0.393 45 K CA 2.029 58.407 56.287 0.152 0.000 1.921 45 K CB -1.828 30.726 32.500 0.090 0.000 0.787 45 K HN -0.230 8.221 8.250 0.334 0.000 1.252 46 V N 2.260 122.222 119.914 0.080 0.000 2.333 46 V HA -0.046 4.114 4.120 0.066 0.000 0.274 46 V C -1.099 174.999 176.094 0.006 0.000 1.028 46 V CA 0.451 62.777 62.300 0.045 0.000 0.851 46 V CB 0.264 32.092 31.823 0.009 0.000 1.000 46 V HN 0.049 8.245 8.190 0.054 0.026 0.456 47 E N 5.286 125.521 120.200 0.059 0.000 2.321 47 E HA 0.028 4.327 4.350 -0.085 0.000 0.256 47 E C -0.832 175.829 176.600 0.102 0.000 1.101 47 E CA 0.535 56.937 56.400 0.004 0.000 1.790 47 E CB 1.524 31.141 29.700 -0.139 0.000 3.331 47 E HN 0.326 8.749 8.360 0.104 0.000 1.027 48 N N 1.556 120.374 118.700 0.197 0.000 2.452 48 N HA -0.107 4.734 4.740 0.168 0.000 0.266 48 N C -0.873 174.688 175.510 0.085 0.000 1.209 48 N CA 1.016 54.159 53.050 0.155 0.000 0.929 48 N CB 0.319 38.895 38.487 0.147 0.000 1.063 48 N HN -0.016 8.519 8.380 0.257 0.000 0.472 49 Q N 3.664 123.503 119.800 0.065 0.000 2.347 49 Q HA 0.242 4.605 4.340 0.038 0.000 0.271 49 Q C -0.163 175.858 176.000 0.035 0.000 1.064 49 Q CA -0.680 55.147 55.803 0.041 0.000 0.800 49 Q CB 2.465 31.220 28.738 0.027 0.000 1.304 49 Q HN 0.284 8.597 8.270 0.073 0.000 0.438 50 E N 1.211 121.427 120.200 0.027 0.000 4.072 50 E HA -0.555 3.807 4.350 0.019 0.000 0.199 50 E C 0.449 177.064 176.600 0.025 0.000 1.247 50 E CA 1.198 57.611 56.400 0.022 0.000 2.229 50 E CB -0.428 29.283 29.700 0.019 0.000 1.859 50 E HN 0.763 9.139 8.360 0.026 0.000 0.321 51 G N -0.464 108.353 108.800 0.028 0.000 2.284 51 G HA2 -0.343 3.637 3.960 0.034 0.000 0.230 51 G HA3 -0.343 3.633 3.960 0.027 0.000 0.230 51 G C -1.295 173.618 174.900 0.021 0.000 1.021 51 G CA 0.151 45.268 45.100 0.028 0.000 0.619 51 G HN -0.031 8.251 8.290 0.029 0.025 0.510 52 M N -0.516 119.094 119.600 0.017 0.000 2.238 52 M HA 0.321 4.809 4.480 0.013 0.000 0.350 52 M C -1.158 175.148 176.300 0.011 0.000 1.138 52 M CA -0.246 55.061 55.300 0.013 0.000 1.040 52 M CB 1.536 34.143 32.600 0.011 0.000 1.639 52 M HN -0.583 7.619 8.290 0.017 0.098 0.451 53 V N -1.688 118.232 119.914 0.009 0.000 2.675 53 V HA 0.192 4.314 4.120 0.005 0.000 0.266 53 V C -0.601 175.494 176.094 0.001 0.000 0.974 53 V CA -0.450 61.853 62.300 0.006 0.000 0.890 53 V CB 0.795 32.622 31.823 0.008 0.000 1.055 53 V HN 0.088 8.283 8.190 0.009 0.000 0.477 54 E N 5.031 125.230 120.200 -0.002 0.000 5.642 54 E HA -0.149 4.196 4.350 -0.008 0.000 0.186 54 E C -0.588 176.009 176.600 -0.005 0.000 1.588 54 E CA 0.526 56.922 56.400 -0.007 0.000 1.263 54 E CB 0.381 30.074 29.700 -0.012 0.000 1.005 54 E HN 0.311 8.671 8.360 -0.001 0.000 0.322 55 V N 0.955 120.867 119.914 -0.003 0.000 3.649 55 V HA -0.005 4.117 4.120 0.003 0.000 0.275 55 V C -1.098 174.995 176.094 -0.002 0.000 1.281 55 V CA 0.025 62.326 62.300 0.002 0.000 1.143 55 V CB -0.009 31.820 31.823 0.009 0.000 0.892 55 V HN 0.093 8.282 8.190 -0.003 0.000 0.441 56 A N -0.211 122.600 122.820 -0.016 0.000 1.616 56 A HA -0.325 4.046 4.320 -0.052 -0.082 0.208 56 A C -0.089 177.483 177.584 -0.020 0.000 1.293 56 A CA 0.385 52.400 52.037 -0.036 0.000 0.657 56 A CB -1.306 17.666 19.000 -0.047 0.000 1.154 56 A HN -0.559 7.688 8.150 -0.017 -0.107 0.202 57 R N 2.988 123.476 120.500 -0.020 0.000 2.571 57 R HA -0.006 4.369 4.340 0.058 0.000 0.259 57 R C -0.894 175.431 176.300 0.041 0.000 1.226 57 R CA -0.906 55.210 56.100 0.028 0.000 1.157 57 R CB 1.096 31.411 30.300 0.025 0.000 1.220 57 R HN 0.118 8.368 8.270 -0.034 0.000 0.605 58 F N -1.745 118.192 119.950 -0.022 0.000 2.608 58 F HA 0.364 4.873 4.527 -0.030 0.000 0.383 58 F C -1.356 174.424 175.800 -0.034 0.000 1.371 58 F CA -0.768 57.215 58.000 -0.028 0.000 1.123 58 F CB 0.746 39.730 39.000 -0.027 0.000 1.207 58 F HN -0.003 8.407 8.300 0.182 0.000 0.512 59 I N -0.300 120.383 120.570 0.188 0.000 3.623 59 I HA 0.132 4.368 4.170 0.110 0.000 0.253 59 I C -0.129 176.022 176.117 0.056 0.000 1.144 59 I CA 0.439 61.802 61.300 0.104 0.000 1.461 59 I CB 0.477 38.512 38.000 0.059 0.000 1.575 59 I HN -0.667 7.616 8.210 0.122 0.000 0.445 60 E N -1.124 119.093 120.200 0.029 0.000 2.450 60 E HA -0.358 3.991 4.350 -0.002 0.000 0.244 60 E C -1.191 175.405 176.600 -0.006 0.000 1.226 60 E CA 0.606 57.007 56.400 0.001 0.000 0.720 60 E CB -1.939 27.751 29.700 -0.017 0.000 1.254 60 E HN -0.054 8.325 8.360 0.032 0.000 0.399 61 M N -3.149 116.454 119.600 0.004 0.000 4.038 61 M HA -0.292 4.195 4.480 0.011 0.000 0.157 61 M C -1.180 175.108 176.300 -0.020 0.000 1.531 61 M CA 0.345 55.646 55.300 0.001 0.000 1.094 61 M CB -0.258 32.343 32.600 0.001 0.000 1.345 61 M HN -0.187 8.083 8.290 0.014 0.029 0.202 62 N N -0.955 117.736 118.700 -0.015 0.000 2.354 62 N HA -0.160 4.527 4.740 -0.089 0.000 0.179 62 N C 1.102 176.590 175.510 -0.037 0.000 1.021 62 N CA 1.025 54.045 53.050 -0.049 0.000 0.887 62 N CB 0.546 39.009 38.487 -0.041 0.000 0.974 62 N HN -0.012 8.368 8.380 0.001 0.000 0.437 63 G N -0.013 108.819 108.800 0.052 0.000 2.909 63 G HA2 -0.084 4.065 3.960 0.314 0.000 0.269 63 G HA3 -0.084 3.965 3.960 0.148 0.000 0.269 63 G C -1.511 173.457 174.900 0.113 0.000 0.726 63 G CA -0.147 45.047 45.100 0.158 0.000 2.082 63 G HN 0.036 8.330 8.290 0.044 0.022 0.588 64 S N 3.820 119.498 115.700 -0.037 0.000 2.750 64 S HA 0.146 4.655 4.470 0.066 0.000 0.276 64 S C -1.057 173.329 174.600 -0.357 0.000 1.165 64 S CA -0.381 57.765 58.200 -0.090 0.000 1.047 64 S CB 1.629 64.755 63.200 -0.123 0.000 1.056 64 S HN -0.233 7.879 8.310 -0.245 0.051 0.481 65 F N 4.058 124.016 119.950 0.014 0.000 2.576 65 F HA 0.243 4.776 4.527 0.010 0.000 0.313 65 F C -0.297 175.510 175.800 0.012 0.000 1.078 65 F CA 0.460 58.468 58.000 0.013 0.000 0.921 65 F CB 2.899 41.910 39.000 0.018 0.000 1.232 65 F HN 0.002 8.471 8.300 0.283 0.000 0.459 66 A N 1.296 124.221 122.820 0.174 0.000 2.579 66 A HA 0.114 4.498 4.320 0.106 0.000 0.254 66 A C -1.373 176.266 177.584 0.091 0.000 0.873 66 A CA 0.646 52.745 52.037 0.103 0.000 1.106 66 A CB 0.553 19.584 19.000 0.052 0.000 1.222 66 A HN 0.305 8.559 8.150 0.175 0.000 0.470 67 D N -0.302 120.172 120.400 0.124 0.000 2.881 67 D HA -0.003 4.676 4.640 0.065 0.000 0.325 67 D C -1.340 175.013 176.300 0.088 0.000 1.621 67 D CA 0.154 54.209 54.000 0.091 0.000 0.785 67 D CB 0.607 41.457 40.800 0.084 0.000 1.233 67 D HN -0.369 8.114 8.370 0.188 0.000 0.447 68 E N -1.350 118.898 120.200 0.080 0.000 2.442 68 E HA -0.237 4.123 4.350 0.017 0.000 0.177 68 E C -1.674 174.936 176.600 0.017 0.000 1.505 68 E CA 0.987 57.408 56.400 0.035 0.000 0.662 68 E CB -1.855 27.858 29.700 0.023 0.000 1.117 68 E HN 0.189 8.604 8.360 0.092 0.000 0.375 69 N N 0.248 118.926 118.700 -0.036 0.000 2.708 69 N HA 0.119 4.790 4.740 -0.115 0.000 0.257 69 N C -2.266 172.762 175.510 -0.803 0.000 1.373 69 N CA -0.304 52.647 53.050 -0.164 0.000 0.843 69 N CB 2.249 40.838 38.487 0.171 0.000 1.503 69 N HN -0.450 7.911 8.380 -0.032 0.000 0.504 70 K N -1.546 118.397 120.400 -0.762 0.000 3.537 70 K HA 0.065 3.281 4.320 -1.841 0.000 0.147 70 K C -1.678 174.771 176.600 -0.251 0.000 0.968 70 K CA -0.114 55.643 56.287 -0.883 0.000 0.879 70 K CB 0.266 32.467 32.500 -0.498 0.000 0.691 70 K HN 0.183 8.217 8.250 -0.360 0.000 0.416 71 D N -0.486 119.852 120.400 -0.104 0.000 2.278 71 D HA -0.067 4.616 4.640 0.072 0.000 0.234 71 D C -0.770 175.641 176.300 0.185 0.000 1.344 71 D CA 1.712 55.756 54.000 0.074 0.000 0.892 71 D CB 0.523 41.384 40.800 0.101 0.000 1.204 71 D HN -0.154 8.140 8.370 -0.126 0.000 0.489 72 W N 0.000 121.307 121.300 0.011 0.000 2.388 72 W HA 0.000 4.678 4.660 0.031 0.000 0.303 72 W CA 0.000 57.353 57.345 0.013 0.000 1.226 72 W CB 0.000 29.457 29.460 -0.005 0.000 1.126 72 W HN 0.000 8.295 8.180 0.192 0.000 0.535