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 2ksd_1_A DATA FIRST_RESID 15 DATA SEQUENCE MMKLGLVRFS MLLALALVVL AIVVQMAVTM VLHGQVESID VIRSIFFGLL DATA SEQUENCE ITPWAVYFLS VVVEQLEESR QRLSR 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 15 M HA 0.000 4.463 4.480 -0.027 0.000 0.000 15 M C 0.000 176.281 176.300 -0.032 0.000 0.000 15 M CA 0.000 55.283 55.300 -0.028 0.000 0.000 15 M CB 0.000 32.586 32.600 -0.024 0.000 0.000 16 M N 2.849 122.430 119.600 -0.032 0.000 2.336 16 M HA -0.112 4.348 4.480 -0.033 0.000 0.371 16 M C -0.985 175.291 176.300 -0.041 0.000 1.542 16 M CA 0.565 55.844 55.300 -0.035 0.000 0.959 16 M CB -0.212 32.367 32.600 -0.035 0.000 2.033 16 M HN -0.184 8.088 8.290 -0.030 0.000 0.472 17 K N 2.642 123.016 120.400 -0.043 0.000 2.548 17 K HA 0.298 4.586 4.320 -0.054 0.000 0.282 17 K C -2.188 174.382 176.600 -0.049 0.000 1.006 17 K CA -0.476 55.781 56.287 -0.050 0.000 0.892 17 K CB 2.975 35.444 32.500 -0.052 0.000 1.499 17 K HN -0.232 7.995 8.250 -0.039 0.000 0.433 18 L N -2.562 118.628 121.223 -0.056 0.000 3.358 18 L HA 0.414 4.825 4.340 -0.044 -0.097 0.169 18 L C 0.659 177.498 176.870 -0.053 0.000 1.158 18 L CA 0.013 54.822 54.840 -0.051 0.000 0.861 18 L CB 1.710 43.737 42.059 -0.053 0.000 1.597 18 L HN 0.329 8.522 8.230 -0.062 0.000 0.580 19 G N -3.277 105.488 108.800 -0.059 0.000 2.748 19 G HA2 0.257 4.235 3.960 -0.051 0.000 0.204 19 G HA3 0.257 4.255 3.960 -0.046 -0.065 0.204 19 G C 0.073 174.932 174.900 -0.069 0.000 1.095 19 G CA 0.461 45.528 45.100 -0.055 0.000 0.775 19 G HN -0.497 7.754 8.290 -0.065 0.000 0.531 20 L N -2.204 118.975 121.223 -0.073 0.000 2.544 20 L HA 0.025 4.327 4.340 -0.064 0.000 0.240 20 L C -1.257 175.563 176.870 -0.084 0.000 1.421 20 L CA 1.022 55.818 54.840 -0.073 0.000 1.206 20 L CB -1.913 40.103 42.059 -0.072 0.000 1.463 20 L HN -0.437 7.747 8.230 -0.076 0.000 0.437 21 V N 0.740 120.584 119.914 -0.116 0.000 3.102 21 V HA 0.209 4.261 4.120 -0.113 0.000 0.225 21 V C -0.241 175.709 176.094 -0.240 0.000 1.301 21 V CA 0.233 62.447 62.300 -0.143 0.000 1.308 21 V CB 2.333 34.079 31.823 -0.128 0.000 1.129 21 V HN 0.332 8.373 8.190 -0.123 0.075 0.502 22 R N 0.245 120.522 120.500 -0.372 0.000 2.695 22 R HA 0.298 4.214 4.340 -0.707 0.000 0.288 22 R C -1.258 174.416 176.300 -1.042 0.000 1.344 22 R CA -0.900 54.695 56.100 -0.841 0.000 1.005 22 R CB 0.199 29.900 30.300 -0.998 0.000 1.233 22 R HN -0.498 7.598 8.270 -0.289 0.000 0.442 23 F N -2.084 117.871 119.950 0.008 0.000 2.547 23 F HA -0.303 4.233 4.527 0.016 0.000 0.192 23 F C -0.561 175.244 175.800 0.009 0.000 1.038 23 F CA 0.061 58.067 58.000 0.011 0.000 0.852 23 F CB -2.122 36.885 39.000 0.011 0.000 0.753 23 F HN 0.217 8.335 8.300 -0.304 0.000 0.840 24 S N 0.760 116.506 115.700 0.077 0.000 3.144 24 S HA 0.372 4.906 4.470 0.107 0.000 0.325 24 S C -0.737 173.885 174.600 0.036 0.000 1.161 24 S CA -0.683 57.553 58.200 0.059 0.000 0.920 24 S CB 1.779 64.979 63.200 -0.001 0.000 1.340 24 S HN -0.506 7.816 8.310 0.022 0.000 0.681 25 M N 1.359 120.966 119.600 0.013 0.000 3.506 25 M HA -0.308 4.332 4.480 -0.016 -0.170 0.168 25 M C -0.984 175.330 176.300 0.023 0.000 1.393 25 M CA 0.561 55.860 55.300 -0.002 0.000 0.921 25 M CB -1.520 31.065 32.600 -0.025 0.000 1.302 25 M HN 0.408 9.045 8.290 0.008 -0.343 0.567 26 L N 0.333 121.572 121.223 0.026 0.000 2.068 26 L HA -0.186 4.184 4.340 0.050 0.000 0.204 26 L C 1.318 178.210 176.870 0.037 0.000 1.076 26 L CA 2.134 56.997 54.840 0.038 0.000 0.753 26 L CB 0.210 42.289 42.059 0.034 0.000 0.910 26 L HN 0.317 8.540 8.230 0.019 0.019 0.439 27 L N -1.688 119.548 121.223 0.022 0.000 2.089 27 L HA -0.384 3.973 4.340 0.028 0.000 0.213 27 L C 1.976 178.869 176.870 0.038 0.000 1.079 27 L CA 2.852 57.705 54.840 0.022 0.000 0.758 27 L CB -1.431 40.630 42.059 0.003 0.000 0.891 27 L HN -0.195 8.127 8.230 0.013 -0.084 0.433 28 A N -0.649 122.189 122.820 0.029 0.000 1.927 28 A HA -0.388 3.954 4.320 0.036 0.000 0.220 28 A C 2.120 179.805 177.584 0.168 0.000 1.185 28 A CA 2.843 54.922 52.037 0.069 0.000 0.639 28 A CB -0.883 18.131 19.000 0.024 0.000 0.820 28 A HN -0.653 7.778 8.150 0.006 -0.277 0.451 29 L N -1.810 119.492 121.223 0.130 0.000 2.043 29 L HA -0.456 3.974 4.340 0.150 0.000 0.212 29 L C 1.713 178.648 176.870 0.108 0.000 1.075 29 L CA 3.382 58.296 54.840 0.123 0.000 0.752 29 L CB -0.291 41.819 42.059 0.085 0.000 0.891 29 L HN -0.138 8.048 8.230 0.098 0.103 0.432 30 A N -1.757 121.115 122.820 0.088 0.000 1.933 30 A HA -0.297 4.063 4.320 0.065 0.000 0.218 30 A C 2.060 179.700 177.584 0.093 0.000 1.175 30 A CA 3.117 55.198 52.037 0.074 0.000 0.628 30 A CB -1.098 17.934 19.000 0.055 0.000 0.814 30 A HN -0.061 8.024 8.150 0.078 0.111 0.444 31 L N -1.517 119.782 121.223 0.125 0.000 2.056 31 L HA -0.398 4.013 4.340 0.118 0.000 0.207 31 L C 2.015 178.991 176.870 0.176 0.000 1.078 31 L CA 3.110 58.045 54.840 0.159 0.000 0.749 31 L CB -0.233 41.957 42.059 0.218 0.000 0.901 31 L HN -0.433 7.753 8.230 0.127 0.121 0.433 32 V N -0.129 119.903 119.914 0.195 0.000 2.261 32 V HA -0.516 3.674 4.120 0.117 0.000 0.246 32 V C 2.082 178.237 176.094 0.102 0.000 1.047 32 V CA 3.859 66.240 62.300 0.135 0.000 1.015 32 V CB -1.299 30.596 31.823 0.119 0.000 0.642 32 V HN 0.026 8.277 8.190 0.226 0.075 0.446 33 V N -0.213 119.753 119.914 0.088 0.000 2.287 33 V HA -0.491 3.662 4.120 0.054 0.000 0.248 33 V C 2.006 178.140 176.094 0.068 0.000 1.053 33 V CA 4.814 67.153 62.300 0.065 0.000 1.027 33 V CB -0.589 31.267 31.823 0.055 0.000 0.646 33 V HN 0.184 8.432 8.190 0.096 0.000 0.447 34 L N -0.657 120.611 121.223 0.075 0.000 2.012 34 L HA -0.492 3.883 4.340 0.059 0.000 0.210 34 L C 1.474 178.394 176.870 0.083 0.000 1.073 34 L CA 3.778 58.661 54.840 0.071 0.000 0.748 34 L CB -0.586 41.515 42.059 0.070 0.000 0.891 34 L HN 0.298 8.462 8.230 0.081 0.115 0.431 35 A N -0.762 122.124 122.820 0.109 0.000 1.883 35 A HA -0.407 3.993 4.320 0.134 0.000 0.217 35 A C 2.036 179.698 177.584 0.131 0.000 1.186 35 A CA 3.235 55.359 52.037 0.145 0.000 0.624 35 A CB -1.008 18.119 19.000 0.211 0.000 0.822 35 A HN 0.410 8.512 8.150 0.115 0.117 0.444 36 I N -1.186 119.446 120.570 0.103 0.000 2.127 36 I HA -0.641 3.568 4.170 0.066 0.000 0.241 36 I C 1.913 178.062 176.117 0.054 0.000 1.075 36 I CA 4.436 65.776 61.300 0.066 0.000 1.334 36 I CB -0.149 37.874 38.000 0.040 0.000 1.040 36 I HN 0.141 8.343 8.210 0.101 0.069 0.405 37 V N 0.214 120.159 119.914 0.052 0.000 2.255 37 V HA -0.634 3.508 4.120 0.035 0.000 0.247 37 V C 1.987 178.110 176.094 0.048 0.000 1.051 37 V CA 4.863 67.189 62.300 0.044 0.000 1.018 37 V CB -0.337 31.511 31.823 0.041 0.000 0.641 37 V HN 0.112 8.336 8.190 0.056 0.000 0.445 38 V N 0.046 119.995 119.914 0.059 0.000 2.287 38 V HA -0.678 3.472 4.120 0.050 0.000 0.248 38 V C 1.788 177.918 176.094 0.060 0.000 1.053 38 V CA 4.852 67.188 62.300 0.060 0.000 1.027 38 V CB -0.473 31.393 31.823 0.070 0.000 0.646 38 V HN 0.438 8.558 8.190 0.065 0.109 0.447 39 Q N -1.002 118.841 119.800 0.072 0.000 2.096 39 Q HA -0.407 3.971 4.340 0.064 0.000 0.204 39 Q C 2.678 178.701 176.000 0.040 0.000 0.982 39 Q CA 3.485 59.325 55.803 0.062 0.000 0.850 39 Q CB -0.153 28.626 28.738 0.069 0.000 0.901 39 Q HN 0.205 8.414 8.270 0.085 0.112 0.422 40 M N 0.283 119.904 119.600 0.036 0.000 2.067 40 M HA -0.479 4.012 4.480 0.018 0.000 0.260 40 M C 1.534 177.853 176.300 0.031 0.000 1.069 40 M CA 3.701 59.017 55.300 0.026 0.000 1.117 40 M CB -0.007 32.607 32.600 0.023 0.000 1.334 40 M HN 0.230 8.467 8.290 0.041 0.077 0.407 41 A N -0.547 122.295 122.820 0.037 0.000 1.865 41 A HA -0.357 3.988 4.320 0.042 0.000 0.217 41 A C 1.776 179.386 177.584 0.044 0.000 1.191 41 A CA 3.195 55.256 52.037 0.040 0.000 0.623 41 A CB -0.775 18.248 19.000 0.038 0.000 0.826 41 A HN 0.304 8.477 8.150 0.038 0.000 0.444 42 V N -1.549 118.390 119.914 0.041 0.000 2.282 42 V HA -0.653 3.491 4.120 0.041 0.000 0.249 42 V C 2.349 178.466 176.094 0.037 0.000 1.057 42 V CA 4.766 67.090 62.300 0.040 0.000 1.032 42 V CB -0.486 31.361 31.823 0.039 0.000 0.645 42 V HN 0.755 8.861 8.190 0.042 0.110 0.447 43 T N 0.744 115.314 114.554 0.026 0.000 2.684 43 T HA -0.394 3.955 4.350 -0.001 0.000 0.267 43 T C 1.438 176.146 174.700 0.014 0.000 1.036 43 T CA 4.385 66.489 62.100 0.006 0.000 1.148 43 T CB -0.360 68.504 68.868 -0.008 0.000 0.863 43 T HN 0.207 8.351 8.240 0.028 0.113 0.436 44 M N 1.299 120.927 119.600 0.047 0.000 2.067 44 M HA -0.406 4.127 4.480 0.088 0.000 0.260 44 M C 1.924 178.366 176.300 0.237 0.000 1.069 44 M CA 3.776 59.148 55.300 0.120 0.000 1.117 44 M CB 0.107 32.770 32.600 0.105 0.000 1.334 44 M HN -0.035 8.104 8.290 0.041 0.176 0.407 45 V N 0.308 120.301 119.914 0.131 0.000 2.255 45 V HA -0.407 3.769 4.120 0.094 0.000 0.247 45 V C 1.698 177.870 176.094 0.130 0.000 1.051 45 V CA 4.143 66.508 62.300 0.107 0.000 1.018 45 V CB 0.145 32.003 31.823 0.058 0.000 0.641 45 V HN 0.355 8.598 8.190 0.089 0.000 0.445 46 L N -0.435 120.846 121.223 0.097 0.000 2.376 46 L HA -0.049 4.335 4.340 0.073 0.000 0.250 46 L C -0.787 176.136 176.870 0.087 0.000 1.335 46 L CA -0.759 54.126 54.840 0.075 0.000 1.214 46 L CB -1.054 41.026 42.059 0.034 0.000 1.395 46 L HN 0.201 8.363 8.230 0.075 0.112 0.424 47 H N 4.158 123.227 119.070 -0.002 0.000 3.981 47 H HA -0.017 4.537 4.556 -0.003 0.000 0.208 47 H C 0.117 175.442 175.328 -0.006 0.000 1.611 47 H CA 0.597 56.644 56.048 -0.003 0.000 1.470 47 H CB -1.973 27.788 29.762 -0.002 0.000 1.777 47 H HN -0.159 8.222 8.280 0.254 0.051 0.727 48 G N 1.469 110.269 108.800 -0.000 0.000 2.547 48 G HA2 0.296 4.265 3.960 0.015 0.000 0.327 48 G HA3 0.296 4.251 3.960 -0.008 0.000 0.327 48 G C -1.401 173.474 174.900 -0.041 0.000 1.118 48 G CA -0.453 44.643 45.100 -0.008 0.000 1.022 48 G HN 0.104 8.318 8.290 -0.032 0.057 0.464 49 Q N 5.110 124.890 119.800 -0.033 0.000 2.286 49 Q HA -0.071 4.231 4.340 -0.064 0.000 0.265 49 Q C -0.480 175.498 176.000 -0.036 0.000 1.080 49 Q CA 0.802 56.580 55.803 -0.042 0.000 0.906 49 Q CB 0.190 28.912 28.738 -0.026 0.000 1.227 49 Q HN 0.374 8.639 8.270 -0.010 0.000 0.409 50 V N 4.338 124.225 119.914 -0.045 0.000 4.138 50 V HA 0.035 4.132 4.120 -0.039 0.000 0.171 50 V C 0.045 176.109 176.094 -0.050 0.000 1.315 50 V CA 0.158 62.431 62.300 -0.045 0.000 1.238 50 V CB 1.328 33.122 31.823 -0.049 0.000 1.358 50 V HN 0.380 8.538 8.190 -0.053 0.000 0.587 51 E N -1.180 118.988 120.200 -0.055 0.000 3.269 51 E HA 0.179 4.500 4.350 -0.047 0.000 0.272 51 E C -1.101 175.470 176.600 -0.048 0.000 1.191 51 E CA 0.391 56.759 56.400 -0.053 0.000 1.940 51 E CB 1.791 31.452 29.700 -0.065 0.000 2.232 51 E HN 0.078 8.404 8.360 -0.057 0.000 0.979 52 S N 0.373 116.043 115.700 -0.051 0.000 2.705 52 S HA 0.093 4.539 4.470 -0.039 0.000 0.163 52 S C -1.772 172.804 174.600 -0.040 0.000 0.785 52 S CA 0.782 58.960 58.200 -0.037 0.000 0.990 52 S CB 0.191 63.382 63.200 -0.015 0.000 1.526 52 S HN -0.302 7.972 8.310 -0.060 0.000 0.434 53 I N 2.704 123.246 120.570 -0.048 0.000 6.313 53 I HA -0.388 3.752 4.170 -0.050 0.000 0.126 53 I C -1.630 174.440 176.117 -0.078 0.000 1.598 53 I CA 1.292 62.560 61.300 -0.053 0.000 2.457 53 I CB -0.055 37.922 38.000 -0.038 0.000 3.027 53 I HN 0.471 8.651 8.210 -0.050 0.000 0.280 54 D N -0.566 119.783 120.400 -0.084 0.000 2.737 54 D HA -0.244 4.327 4.640 -0.114 0.000 0.238 54 D C -1.202 175.015 176.300 -0.138 0.000 1.157 54 D CA 1.540 55.475 54.000 -0.108 0.000 0.694 54 D CB -0.284 40.460 40.800 -0.093 0.000 1.021 54 D HN -0.005 8.319 8.370 -0.074 0.002 0.420 55 V N -0.715 119.125 119.914 -0.124 0.000 3.263 55 V HA 0.013 4.045 4.120 -0.147 0.000 0.248 55 V C -0.736 175.273 176.094 -0.142 0.000 1.145 55 V CA -0.037 62.202 62.300 -0.101 0.000 1.107 55 V CB 1.052 32.880 31.823 0.008 0.000 0.797 55 V HN -0.420 7.709 8.190 -0.102 0.000 0.467 56 I N -0.592 119.848 120.570 -0.216 0.000 6.399 56 I HA -0.457 3.952 4.170 -0.225 -0.375 0.126 56 I C -1.728 174.262 176.117 -0.211 0.000 1.513 56 I CA 0.441 61.545 61.300 -0.327 0.000 2.479 56 I CB -2.135 35.468 38.000 -0.662 0.000 2.875 56 I HN -0.205 7.928 8.210 -0.167 -0.023 0.285 57 R N 2.910 123.376 120.500 -0.056 0.000 0.930 57 R HA -0.288 4.064 4.340 0.020 0.000 0.432 57 R C -0.178 176.196 176.300 0.123 0.000 1.364 57 R CA 0.652 56.773 56.100 0.036 0.000 1.105 57 R CB 0.470 30.804 30.300 0.056 0.000 3.282 57 R HN -0.098 8.472 8.270 -0.060 -0.337 0.518 58 S N 2.908 118.669 115.700 0.102 0.000 2.351 58 S HA -0.333 4.234 4.470 0.162 0.000 0.220 58 S C 1.760 176.458 174.600 0.163 0.000 1.035 58 S CA 2.693 60.966 58.200 0.122 0.000 1.031 58 S CB -0.191 63.039 63.200 0.049 0.000 0.928 58 S HN 0.194 8.542 8.310 0.065 0.000 0.433 59 I N 1.178 121.821 120.570 0.123 0.000 2.236 59 I HA -0.463 3.752 4.170 0.075 0.000 0.249 59 I C 1.783 177.986 176.117 0.143 0.000 1.102 59 I CA 2.766 64.130 61.300 0.108 0.000 1.365 59 I CB -0.483 37.566 38.000 0.081 0.000 1.051 59 I HN -0.196 8.072 8.210 0.096 0.000 0.420 60 F N 0.138 120.113 119.950 0.041 0.000 2.154 60 F HA -0.438 4.093 4.527 0.007 0.000 0.301 60 F C 1.413 177.228 175.800 0.025 0.000 1.087 60 F CA 3.329 61.337 58.000 0.015 0.000 1.274 60 F CB -0.018 38.971 39.000 -0.018 0.000 1.009 60 F HN -0.550 7.924 8.300 0.320 0.018 0.485 61 F N 0.243 120.246 119.950 0.087 0.000 2.147 61 F HA -0.508 4.013 4.527 -0.009 0.000 0.301 61 F C 1.613 177.354 175.800 -0.098 0.000 1.084 61 F CA 3.314 61.297 58.000 -0.028 0.000 1.268 61 F CB -0.306 38.654 39.000 -0.067 0.000 1.009 61 F HN 0.194 8.598 8.300 0.378 0.123 0.486 62 G N -1.923 106.965 108.800 0.146 0.000 2.505 62 G HA2 -0.422 3.591 3.960 0.089 0.000 0.220 62 G HA3 -0.422 3.544 3.960 0.010 0.000 0.220 62 G C 1.796 176.680 174.900 -0.027 0.000 1.145 62 G CA 2.179 47.309 45.100 0.050 0.000 0.761 62 G HN -0.131 8.117 8.290 0.145 0.130 0.571 63 L N 1.459 122.581 121.223 -0.168 0.000 2.079 63 L HA -0.272 3.973 4.340 -0.158 0.000 0.210 63 L C 2.440 179.234 176.870 -0.126 0.000 1.081 63 L CA 3.075 57.780 54.840 -0.225 0.000 0.752 63 L CB -0.346 41.406 42.059 -0.511 0.000 0.896 63 L HN 0.009 7.991 8.230 -0.242 0.104 0.433 64 L N -1.295 119.842 121.223 -0.142 0.000 2.187 64 L HA -0.329 3.955 4.340 -0.093 0.000 0.213 64 L C 1.506 178.410 176.870 0.056 0.000 1.100 64 L CA 2.872 57.637 54.840 -0.125 0.000 0.765 64 L CB -0.240 41.546 42.059 -0.455 0.000 0.904 64 L HN -0.305 7.698 8.230 -0.180 0.118 0.437 65 I N -1.573 119.056 120.570 0.099 0.000 2.530 65 I HA -0.531 3.799 4.170 0.267 0.000 0.257 65 I C 1.350 177.582 176.117 0.192 0.000 1.179 65 I CA 2.762 64.171 61.300 0.182 0.000 1.440 65 I CB -0.254 37.824 38.000 0.130 0.000 1.087 65 I HN -0.174 7.902 8.210 0.063 0.172 0.440 66 T N 1.742 116.370 114.554 0.123 0.000 2.588 66 T HA -0.182 4.235 4.350 0.111 0.000 0.261 66 T C -1.143 173.665 174.700 0.180 0.000 1.069 66 T CA 7.270 69.440 62.100 0.118 0.000 1.172 66 T CB -1.834 67.072 68.868 0.063 0.000 0.863 66 T HN -0.149 7.983 8.240 0.073 0.151 0.408 67 P HA -0.240 4.364 4.420 0.306 0.000 0.216 67 P C 0.976 178.495 177.300 0.365 0.000 1.153 67 P CA 2.667 65.934 63.100 0.279 0.000 0.848 67 P CB -0.488 31.330 31.700 0.195 0.000 0.787 68 W N -0.941 120.415 121.300 0.093 0.000 2.333 68 W HA -0.449 4.259 4.660 0.080 0.000 0.316 68 W C 1.360 177.996 176.519 0.194 0.000 1.215 68 W CA 3.136 60.540 57.345 0.098 0.000 1.278 68 W CB 0.239 29.723 29.460 0.040 0.000 1.154 68 W HN 0.121 8.567 8.180 0.443 0.000 0.486 69 A N -1.561 121.471 122.820 0.353 0.000 1.908 69 A HA -0.379 4.141 4.320 0.333 0.000 0.218 69 A C 1.987 179.702 177.584 0.218 0.000 1.181 69 A CA 3.253 55.457 52.037 0.278 0.000 0.627 69 A CB -0.832 18.296 19.000 0.214 0.000 0.818 69 A HN 0.425 8.667 8.150 0.367 0.129 0.445 70 V N -0.300 119.732 119.914 0.195 0.000 2.237 70 V HA -0.638 3.524 4.120 0.070 0.000 0.245 70 V C 1.897 178.039 176.094 0.080 0.000 1.046 70 V CA 5.133 67.503 62.300 0.117 0.000 1.007 70 V CB -0.053 31.836 31.823 0.110 0.000 0.638 70 V HN -0.161 8.164 8.190 0.224 0.000 0.445 71 Y N -1.578 118.722 120.300 -0.001 0.000 2.128 71 Y HA -0.476 4.046 4.550 -0.047 0.000 0.284 71 Y C 2.200 178.077 175.900 -0.039 0.000 1.154 71 Y CA 4.246 62.312 58.100 -0.057 0.000 1.149 71 Y CB -0.340 38.035 38.460 -0.142 0.000 0.976 71 Y HN 0.251 8.698 8.280 0.454 0.105 0.505 72 F N -0.230 119.673 119.950 -0.078 0.000 2.069 72 F HA -0.412 4.018 4.527 -0.162 0.000 0.298 72 F C 1.678 177.444 175.800 -0.056 0.000 1.113 72 F CA 3.096 61.023 58.000 -0.122 0.000 1.214 72 F CB -0.207 38.716 39.000 -0.128 0.000 0.978 72 F HN 0.517 8.834 8.300 0.215 0.112 0.474 73 L N -1.324 119.915 121.223 0.026 0.000 2.021 73 L HA -0.569 3.692 4.340 -0.131 0.000 0.215 73 L C 2.257 179.055 176.870 -0.119 0.000 1.074 73 L CA 4.021 58.819 54.840 -0.071 0.000 0.760 73 L CB -0.604 41.454 42.059 -0.002 0.000 0.889 73 L HN 0.579 8.783 8.230 0.156 0.120 0.433 74 S N -0.976 114.667 115.700 -0.095 0.000 2.359 74 S HA -0.392 4.015 4.470 -0.105 0.000 0.223 74 S C 2.334 176.859 174.600 -0.126 0.000 1.039 74 S CA 3.921 62.052 58.200 -0.114 0.000 1.042 74 S CB -0.347 62.766 63.200 -0.144 0.000 0.915 74 S HN -0.220 8.052 8.310 -0.063 0.000 0.439 75 V N 1.834 121.667 119.914 -0.135 0.000 2.287 75 V HA -0.439 3.619 4.120 -0.103 0.000 0.248 75 V C 2.048 178.015 176.094 -0.211 0.000 1.053 75 V CA 4.052 66.262 62.300 -0.150 0.000 1.027 75 V CB -0.711 31.031 31.823 -0.136 0.000 0.646 75 V HN 0.112 8.172 8.190 -0.109 0.064 0.447 76 V N -1.001 118.715 119.914 -0.330 0.000 2.392 76 V HA -0.367 3.568 4.120 -0.308 0.000 0.249 76 V C 2.425 178.412 176.094 -0.178 0.000 1.059 76 V CA 3.777 65.892 62.300 -0.309 0.000 1.051 76 V CB -1.147 30.448 31.823 -0.379 0.000 0.658 76 V HN 0.402 8.236 8.190 -0.405 0.112 0.455 77 V N -2.024 117.802 119.914 -0.147 0.000 2.407 77 V HA -0.471 3.592 4.120 -0.095 0.000 0.248 77 V C 2.237 178.278 176.094 -0.088 0.000 1.055 77 V CA 3.933 66.172 62.300 -0.103 0.000 1.049 77 V CB -0.014 31.756 31.823 -0.088 0.000 0.662 77 V HN 0.098 7.988 8.190 -0.160 0.205 0.455 78 E N -1.069 119.076 120.200 -0.092 0.000 2.122 78 E HA -0.147 4.166 4.350 -0.062 0.000 0.190 78 E C 1.056 177.615 176.600 -0.068 0.000 0.977 78 E CA 1.282 57.639 56.400 -0.072 0.000 0.820 78 E CB 0.447 30.108 29.700 -0.066 0.000 0.770 78 E HN -0.487 7.693 8.360 -0.108 0.114 0.462 79 Q N 0.680 120.428 119.800 -0.087 0.000 2.388 79 Q HA -0.238 4.066 4.340 -0.061 0.000 0.302 79 Q C 0.595 176.559 176.000 -0.060 0.000 1.149 79 Q CA 0.815 56.572 55.803 -0.077 0.000 1.014 79 Q CB -0.868 27.805 28.738 -0.107 0.000 1.072 79 Q HN 0.403 8.416 8.270 -0.111 0.190 0.395 80 L N 6.831 128.028 121.223 -0.043 0.000 2.679 80 L HA -0.171 4.147 4.340 -0.037 0.000 0.241 80 L C -0.577 176.275 176.870 -0.030 0.000 1.441 80 L CA 0.436 55.255 54.840 -0.034 0.000 1.181 80 L CB -2.167 39.876 42.059 -0.026 0.000 1.451 80 L HN 0.307 8.513 8.230 -0.039 0.000 0.446 81 E N 0.080 120.259 120.200 -0.036 0.000 2.204 81 E HA 0.136 4.474 4.350 -0.020 0.000 0.276 81 E C -0.018 176.566 176.600 -0.025 0.000 0.974 81 E CA -0.551 55.832 56.400 -0.028 0.000 0.815 81 E CB 1.193 30.874 29.700 -0.032 0.000 1.119 81 E HN 0.034 8.301 8.360 -0.045 0.065 0.393 82 E N 0.302 120.493 120.200 -0.016 0.000 4.312 82 E HA -0.451 3.895 4.350 -0.008 0.000 0.192 82 E C -0.775 175.815 176.600 -0.017 0.000 1.286 82 E CA 2.784 59.176 56.400 -0.014 0.000 2.287 82 E CB -0.483 29.206 29.700 -0.018 0.000 1.864 82 E HN 0.577 8.930 8.360 -0.011 0.000 0.348 83 S N 1.165 116.852 115.700 -0.023 0.000 2.596 83 S HA 0.156 4.615 4.470 -0.018 0.000 0.318 83 S C -1.354 173.231 174.600 -0.025 0.000 1.097 83 S CA -1.594 56.592 58.200 -0.023 0.000 1.080 83 S CB 0.431 63.615 63.200 -0.026 0.000 0.991 83 S HN 0.167 8.410 8.310 -0.028 0.051 0.471 84 R N 7.636 128.124 120.500 -0.021 0.000 2.486 84 R HA -0.154 4.171 4.340 -0.024 0.000 0.303 84 R C -1.238 175.047 176.300 -0.025 0.000 0.958 84 R CA 1.003 57.090 56.100 -0.022 0.000 1.077 84 R CB -0.792 29.498 30.300 -0.017 0.000 0.921 84 R HN 0.514 8.773 8.270 -0.018 0.000 0.406 85 Q N 6.266 126.048 119.800 -0.029 0.000 2.129 85 Q HA 0.032 4.355 4.340 -0.028 0.000 0.164 85 Q C -0.868 175.112 176.000 -0.032 0.000 0.573 85 Q CA 0.181 55.965 55.803 -0.032 0.000 0.812 85 Q CB 2.426 31.141 28.738 -0.038 0.000 1.106 85 Q HN 0.227 8.479 8.270 -0.031 0.000 0.405 86 R N -0.070 120.407 120.500 -0.038 0.000 2.717 86 R HA -0.278 4.200 4.340 -0.044 -0.164 0.298 86 R C -1.490 174.788 176.300 -0.037 0.000 0.971 86 R CA 0.824 56.901 56.100 -0.038 0.000 0.773 86 R CB -1.899 28.383 30.300 -0.031 0.000 2.073 86 R HN 0.036 8.280 8.270 -0.042 0.000 0.494 87 L N 3.097 124.294 121.223 -0.044 0.000 2.732 87 L HA 0.253 4.571 4.340 -0.037 0.000 0.246 87 L C -2.241 174.601 176.870 -0.048 0.000 1.407 87 L CA -0.607 54.208 54.840 -0.042 0.000 0.861 87 L CB 0.451 42.486 42.059 -0.040 0.000 1.161 87 L HN -0.507 7.693 8.230 -0.050 0.000 0.510 88 S N -0.614 115.057 115.700 -0.048 0.000 2.546 88 S HA 0.125 4.560 4.470 -0.059 0.000 0.274 88 S C -1.405 173.166 174.600 -0.048 0.000 1.121 88 S CA -0.045 58.122 58.200 -0.055 0.000 0.887 88 S CB 1.475 64.635 63.200 -0.066 0.000 1.094 88 S HN -0.330 7.954 8.310 -0.043 0.000 0.474 89 R N 0.000 120.469 120.500 -0.051 0.000 2.786 89 R HA 0.000 4.318 4.340 -0.036 0.000 0.208 89 R CA 0.000 56.075 56.100 -0.042 0.000 0.921 89 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 89 R HN 0.000 8.234 8.270 -0.060 0.000 0.535